LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, 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 -388.29546 -388.29546 2977.6156 13.311614 13.311614 8906.2235 -388.29546 0 100 -389.17817 -389.17817 -37.911046 -79.099356 -79.099357 44.465574 -389.17817 0 200 -389.2629 -389.2629 -390.91989 -312.83342 -312.73164 -547.1946 -389.2629 0 300 -389.27052 -389.27052 25.393419 -17.325317 94.067862 -0.56228761 -389.27052 0 400 -389.2718 -389.2718 -3.1070371 -15.292285 5.8129173 0.15825601 -389.2718 0 500 -389.27181 -389.27181 2.4512816 1.4482702 0.75014558 5.1554288 -389.27181 0 600 -389.27181 -389.27181 0.42082595 0.0095015446 0.85479474 0.39818155 -389.27181 0 700 -389.27181 -389.27181 0.39816288 0.86755783 -0.21932562 0.54625644 -389.27181 0 800 -389.27181 -389.27181 -0.01582374 -0.11730208 -0.1009563 0.17078717 -389.27181 0 900 -389.27181 -389.27181 -0.057467505 -0.035108764 -0.069849175 -0.067444578 -389.27181 0 1000 -389.27181 -389.27181 -0.0018472393 0.004196315 -0.00026771699 -0.0094703159 -389.27181 0 1100 -389.27181 -389.27181 0.00046950025 0.00054075215 0.00039929204 0.00046845657 -389.27181 0 1200 -389.27181 -389.27181 -8.57894e-08 2.748361e-07 -6.1695755e-07 8.4753251e-08 -389.27181 0 1258 -389.27181 -389.27181 2.8873939e-09 4.5896739e-09 5.2111721e-09 -1.1386644e-09 -389.27181 0 Loop time of 1.28353 on 1 procs for 1258 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 = -388.295456855 -389.27180949 -389.27180949 Force two-norm initial, final = 11.5079 1.43196e-11 Force max component initial, final = 10.5674 6.22308e-12 Final line search alpha, max atom move = 1 6.22308e-12 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93653 | 0.93653 | 0.93653 | 0.0 | 72.97 Neigh | 0.18526 | 0.18526 | 0.18526 | 0.0 | 14.43 Comm | 0.05016 | 0.05016 | 0.05016 | 0.0 | 3.91 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1114 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 384 Dangerous builds = 278 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 -389.01123 -389.01123 -1763.2791 -1470.5608 -1447.2158 -2372.0607 -389.01123 0 1300 -389.57075 -389.57075 470.49259 326.99552 748.69038 335.79186 -389.57075 0 1400 -389.635 -389.635 -16.617812 1.8233376 -50.230408 -1.4463648 -389.635 0 1500 -389.65722 -389.65722 -52.285683 -326.79445 181.88267 -11.945272 -389.65722 0 1600 -389.65795 -389.65795 11.867185 21.339402 2.6228436 11.639311 -389.65795 0 1700 -389.658 -389.658 -0.46785317 -0.67079327 0.69876463 -1.4315309 -389.658 0 1800 -389.65801 -389.65801 -0.028010931 0.28047225 -0.080901363 -0.28360368 -389.65801 0 1900 -389.65801 -389.65801 1.513231 2.0493038 1.2221839 1.2682053 -389.65801 0 2000 -389.65801 -389.65801 -0.10359399 0.51129771 -0.21119743 -0.61088225 -389.65801 0 2100 -389.65801 -389.65801 -0.027507969 -0.11875403 -0.010508861 0.046738986 -389.65801 0 2200 -389.65801 -389.65801 -0.064575978 -0.055243865 -0.039399208 -0.099084859 -389.65801 0 2300 -389.65801 -389.65801 -0.022459452 -0.035259768 -0.021622984 -0.010495605 -389.65801 0 2391 -389.65801 -389.65801 -0.026902403 -0.023398698 -0.054247825 -0.0030606846 -389.65801 0 Loop time of 1.11439 on 1 procs for 1133 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 = -389.011225391 -389.658011824 -389.658011824 Force two-norm initial, final = 3.87501 7.22751e-05 Force max component initial, final = 2.83129 6.43882e-05 Final line search alpha, max atom move = 1 6.43882e-05 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76318 | 0.76318 | 0.76318 | 0.0 | 68.48 Neigh | 0.2103 | 0.2103 | 0.2103 | 0.0 | 18.87 Comm | 0.034427 | 0.034427 | 0.034427 | 0.0 | 3.09 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1063 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 245 Dangerous builds = 151 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -389.65801 -389.65801 -0.026902402 -0.023398698 -0.054247825 -0.0030606844 -389.65801 0 2400 -389.65801 -389.65801 0.0011127581 -0.0058444683 0.0082246067 0.00095813583 -389.65801 0 2500 -389.65801 -389.65801 3.5901019e-05 0.0006561045 -0.00055624405 7.8426003e-06 -389.65801 0 2600 -389.65801 -389.65801 2.9581766e-08 -1.5422179e-10 1.7388974e-07 -8.4990217e-08 -389.65801 0 2700 -389.65801 -389.65801 -5.488398e-09 -1.0726273e-08 -2.1351217e-08 1.5612296e-08 -389.65801 0 2737 -389.65801 -389.65801 -8.1671069e-11 3.130017e-09 6.6393711e-10 -4.0389673e-09 -389.65801 0 Loop time of 0.221257 on 1 procs for 346 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 = -389.658011824 -389.658011824 -389.658011824 Force two-norm initial, final = 7.22577e-05 7.82921e-12 Force max component initial, final = 6.43954e-05 4.7945e-12 Final line search alpha, max atom move = 1 4.7945e-12 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18815 | 0.18815 | 0.18815 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074668 | 0.0074668 | 0.0074668 | 0.0 | 3.37 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.15 Other | | 0.02522 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737 -389.64875 -389.64875 7.4706301 -77.274245 66.109084 33.577051 -389.64875 0 2800 -389.64877 -389.64877 -0.0281476 -0.090267786 0.029116006 -0.023291021 -389.64877 0 2900 -389.64877 -389.64877 0.052925255 0.071396946 0.017369393 0.070009428 -389.64877 0 3000 -389.64877 -389.64877 0.067660403 -0.00036514831 0.051724138 0.15162222 -389.64877 0 3100 -389.64877 -389.64877 0.01093988 -0.034781034 0.048270274 0.019330398 -389.64877 0 3200 -389.64877 -389.64877 1.0392127e-05 7.3615183e-05 0.00013092854 -0.00017336734 -389.64877 0 3219 -389.64877 -389.64877 0.00040415924 0.00037820401 0.00040022921 0.0004340445 -389.64877 0 Loop time of 0.444704 on 1 procs for 482 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 = -389.648754041 -389.648771216 -389.648771216 Force two-norm initial, final = 0.127313 8.32839e-07 Force max component initial, final = 0.0917292 5.15222e-07 Final line search alpha, max atom move = 1 5.15222e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39572 | 0.39572 | 0.39572 | 0.0 | 88.98 Neigh | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.25 Comm | 0.010918 | 0.010918 | 0.010918 | 0.0 | 2.46 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.12 Other | | 0.03633 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 3219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3219 -389.62604 -389.62604 15.318312 -107.02369 66.676997 86.301631 -389.62604 0 3300 -389.6261 -389.6261 -1.2778701 -1.6537561 -1.2156988 -0.96415529 -389.6261 0 3400 -389.6261 -389.6261 -1.4784523 -1.2688885 -1.4466339 -1.7198347 -389.6261 0 3500 -389.6261 -389.6261 -0.55036798 -0.65146419 -0.58074147 -0.41889826 -389.6261 0 3600 -389.6261 -389.6261 0.020544799 -0.141317 0.48426658 -0.28131518 -389.6261 0 3700 -389.6261 -389.6261 0.00014908168 -0.0010588731 0.00087811492 0.0006280032 -389.6261 0 3796 -389.6261 -389.6261 2.0214627e-06 1.6622508e-05 1.3719284e-05 -2.4277404e-05 -389.6261 0 Loop time of 0.44514 on 1 procs for 577 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 = -389.626036802 -389.626102715 -389.626102715 Force two-norm initial, final = 0.182131 1.11806e-07 Force max component initial, final = 0.127045 2.88166e-08 Final line search alpha, max atom move = 1 2.88166e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36971 | 0.36971 | 0.36971 | 0.0 | 83.06 Neigh | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 0.52 Comm | 0.013563 | 0.013563 | 0.013563 | 0.0 | 3.05 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.14 Other | | 0.05885 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 3796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3796 -389.59636 -389.59636 -19.646553 -194.54929 40.065685 95.543943 -389.59636 0 3800 -389.59641 -389.59641 18.346011 20.014649 16.463923 18.559461 -389.59641 0 3900 -389.59645 -389.59645 -0.015091553 0.10889399 -0.089026936 -0.065141713 -389.59645 0 4000 -389.59645 -389.59645 -0.10229689 -0.175047 -0.010647068 -0.12119659 -389.59645 0 4100 -389.59645 -389.59645 -0.027349615 -0.067615911 0.0021242015 -0.016557136 -389.59645 0 4200 -389.59645 -389.59645 -3.9369048e-05 0.00031820681 -3.8745347e-05 -0.00039756861 -389.59645 0 4300 -389.59645 -389.59645 -4.3813818e-05 0.00013708474 -0.00040114747 0.00013262127 -389.59645 0 4400 -389.59645 -389.59645 -2.5585442e-07 -6.6107192e-07 5.0030934e-08 -1.5652226e-07 -389.59645 0 4500 -389.59645 -389.59645 -3.8084325e-09 1.1994203e-10 3.2469587e-08 -4.4014827e-08 -389.59645 0 4600 -389.59645 -389.59645 2.4123369e-09 3.3932778e-09 1.974837e-09 1.868896e-09 -389.59645 0 4607 -389.59645 -389.59645 -3.1518667e-10 -6.452322e-10 2.2130347e-09 -2.5133625e-09 -389.59645 0 Loop time of 0.740948 on 1 procs for 811 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 = -389.596364068 -389.596448456 -389.596448456 Force two-norm initial, final = 0.261981 6.21409e-12 Force max component initial, final = 0.230949 2.98309e-12 Final line search alpha, max atom move = 1 2.98309e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62492 | 0.62492 | 0.62492 | 0.0 | 84.34 Neigh | 0.03045 | 0.03045 | 0.03045 | 0.0 | 4.11 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 2.57 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.12 Other | | 0.06546 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 4607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4607 -389.56448 -389.56448 -45.184019 -241.01489 0.63503404 104.8278 -389.56448 0 4700 -389.56458 -389.56458 3.0503463 0.60420003 6.6239968 1.9228422 -389.56458 0 4800 -389.56458 -389.56458 0.060101096 -0.18615629 0.28978401 0.076675567 -389.56458 0 4900 -389.56458 -389.56458 0.1944073 0.20564863 0.041367806 0.33620546 -389.56458 0 5000 -389.56458 -389.56458 0.0031097181 0.10226742 -0.023671686 -0.069266581 -389.56458 0 5100 -389.56458 -389.56458 0.0020435523 0.0010398491 0.0019341987 0.0031566091 -389.56458 0 5200 -389.56458 -389.56458 -9.8796316e-06 1.2414737e-05 5.1128544e-05 -9.3182175e-05 -389.56458 0 5300 -389.56458 -389.56458 -6.9330973e-05 -0.00013966938 -0.00017894282 0.00011061929 -389.56458 0 5400 -389.56458 -389.56458 -1.6702997e-06 -1.6998497e-06 -1.7793883e-06 -1.5316612e-06 -389.56458 0 5500 -389.56458 -389.56458 5.4177941e-10 3.97897e-09 2.081647e-09 -4.4352787e-09 -389.56458 0 5558 -389.56458 -389.56458 9.0148491e-09 8.9937669e-09 6.9468005e-09 1.110398e-08 -389.56458 0 Loop time of 0.663247 on 1 procs for 951 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 = -389.564484583 -389.564583604 -389.564583604 Force two-norm initial, final = 0.312236 2.21e-11 Force max component initial, final = 0.286104 1.31781e-11 Final line search alpha, max atom move = 1 1.31781e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55838 | 0.55838 | 0.55838 | 0.0 | 84.19 Neigh | 0.0052271 | 0.0052271 | 0.0052271 | 0.0 | 0.79 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 3.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.14 Other | | 0.07527 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 5558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5558 -389.53187 -389.53187 -30.466991 -201.51418 -36.330356 146.44357 -389.53187 0 5600 -389.532 -389.532 5.8373187 -7.4503612 27.317495 -2.3551774 -389.532 0 5700 -389.53201 -389.53201 -2.3335692 -4.6294243 -1.8932844 -0.47799894 -389.53201 0 5800 -389.53201 -389.53201 -0.54118798 -1.2586814 -0.0040321455 -0.36085041 -389.53201 0 5900 -389.53201 -389.53201 -0.076172517 0.0054780087 -0.12230719 -0.11168837 -389.53201 0 6000 -389.53201 -389.53201 -0.004031431 -0.0081194562 -0.00082052934 -0.0031543074 -389.53201 0 6100 -389.53201 -389.53201 -0.0030928068 -0.0029779324 -0.0024331891 -0.0038672988 -389.53201 0 6200 -389.53201 -389.53201 -0.0027946524 -0.0029645587 -0.0023460663 -0.0030733321 -389.53201 0 6300 -389.53201 -389.53201 1.539393e-06 5.7007055e-05 -0.00014783791 9.5449032e-05 -389.53201 0 6400 -389.53201 -389.53201 -5.1099001e-08 1.5195912e-07 -3.5979287e-07 5.4536748e-08 -389.53201 0 6474 -389.53201 -389.53201 -2.8436267e-08 -5.9676102e-08 1.0786398e-07 -1.3349668e-07 -389.53201 0 Loop time of 0.920196 on 1 procs for 916 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 = -389.531865288 -389.532006468 -389.532006468 Force two-norm initial, final = 0.299405 2.16513e-10 Force max component initial, final = 0.239202 1.58422e-10 Final line search alpha, max atom move = 1 1.58422e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80275 | 0.80275 | 0.80275 | 0.0 | 87.24 Neigh | 0.0064213 | 0.0064213 | 0.0064213 | 0.0 | 0.70 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 3.00 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.11 Other | | 0.08222 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 6474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6474 -389.50155 -389.50155 25.198178 -37.690407 -63.114138 176.39908 -389.50155 0 6500 -389.50169 -389.50169 -17.750425 -30.853575 -0.56854656 -21.829154 -389.50169 0 6600 -389.50172 -389.50172 2.8780087 4.9572921 0.1376754 3.5390586 -389.50172 0 6700 -389.50172 -389.50172 0.6178194 0.36471398 0.87525662 0.6134876 -389.50172 0 6800 -389.50172 -389.50172 0.054983777 0.057933222 0.15453989 -0.04752178 -389.50172 0 6900 -389.50172 -389.50172 0.0082372695 -0.0016656063 0.0040601829 0.022317232 -389.50172 0 7000 -389.50172 -389.50172 0.00042177635 0.00021945745 0.00033577618 0.00071009542 -389.50172 0 7086 -389.50172 -389.50172 6.269306e-05 7.4411202e-05 8.0905827e-05 3.2762151e-05 -389.50172 0 Loop time of 0.605085 on 1 procs for 612 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 = -389.501553291 -389.50172322 -389.50172322 Force two-norm initial, final = 0.228172 1.62485e-07 Force max component initial, final = 0.209384 9.60522e-08 Final line search alpha, max atom move = 1 9.60522e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52887 | 0.52887 | 0.52887 | 0.0 | 87.40 Neigh | 0.011865 | 0.011865 | 0.011865 | 0.0 | 1.96 Comm | 0.012668 | 0.012668 | 0.012668 | 0.0 | 2.09 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.05102 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 7086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7086 -389.47909 -389.47909 142.77802 217.91791 -25.539325 235.95548 -389.47909 0 7100 -389.47934 -389.47934 -4.7007297 -13.443185 -19.039011 18.380006 -389.47934 0 7200 -389.47944 -389.47944 -3.414087 -0.76572762 -1.4570685 -8.0194648 -389.47944 0 7300 -389.47944 -389.47944 0.1004357 -0.11371631 0.43586809 -0.020844687 -389.47944 0 7400 -389.47944 -389.47944 0.060845429 0.054203481 0.074494873 0.053837933 -389.47944 0 7500 -389.47944 -389.47944 -0.0016097065 -0.001736639 -0.0015154739 -0.0015770066 -389.47944 0 7600 -389.47944 -389.47944 -1.2903025e-06 -1.3404817e-06 -2.8005046e-06 2.7007883e-07 -389.47944 0 7616 -389.47944 -389.47944 -1.4113423e-05 -3.9167701e-05 7.1917205e-06 -1.0364287e-05 -389.47944 0 Loop time of 0.348262 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479087151 -389.479443202 -389.479443202 Force two-norm initial, final = 0.384552 4.97801e-08 Force max component initial, final = 0.280088 4.64904e-08 Final line search alpha, max atom move = 1 4.64904e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27861 | 0.27861 | 0.27861 | 0.0 | 80.00 Neigh | 0.019553 | 0.019553 | 0.019553 | 0.0 | 5.61 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 3.61 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.15 Other | | 0.03686 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 7616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7616 -389.46426 -389.46426 26.632619 -29.971398 -28.081433 137.95069 -389.46426 0 7700 -389.46437 -389.46437 1.0200048 0.92640651 1.4980243 0.63558359 -389.46437 0 7800 -389.46437 -389.46437 0.70158425 0.56102861 0.78724605 0.7564781 -389.46437 0 7900 -389.46437 -389.46437 -0.27170795 -0.18152333 -0.2538528 -0.37974773 -389.46437 0 8000 -389.46437 -389.46437 -0.0017507981 -0.047870796 -0.30441637 0.34703477 -389.46437 0 8100 -389.46437 -389.46437 -0.0042851631 -0.0087093398 -0.0073797266 0.003233577 -389.46437 0 8200 -389.46437 -389.46437 -5.6965787e-05 -0.00012330711 0.00029594278 -0.00034353303 -389.46437 0 8300 -389.46437 -389.46437 -6.7603657e-05 -4.7009548e-05 -0.0001336316 -2.2169828e-05 -389.46437 0 8400 -389.46437 -389.46437 -1.530469e-07 1.0984395e-06 8.0521101e-07 -2.3627912e-06 -389.46437 0 8463 -389.46437 -389.46437 1.3462123e-08 -1.4482437e-08 1.0726756e-08 4.414205e-08 -389.46437 0 Loop time of 0.937652 on 1 procs for 847 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464256573 -389.464374077 -389.464374077 Force two-norm initial, final = 0.171726 5.92214e-11 Force max component initial, final = 0.163783 5.24009e-11 Final line search alpha, max atom move = 1 5.24009e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8151 | 0.8151 | 0.8151 | 0.0 | 86.93 Neigh | 0.01335 | 0.01335 | 0.01335 | 0.0 | 1.42 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 3.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.07313 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 8463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8463 -389.44833 -389.44833 28.574559 38.054158 -24.179398 71.848918 -389.44833 0 8500 -389.44839 -389.44839 -1.4798888 -8.6296203 -0.082769417 4.2727232 -389.44839 0 8600 -389.4484 -389.4484 -0.010066803 0.052234098 -0.13635055 0.053916043 -389.4484 0 8700 -389.4484 -389.4484 -0.53043397 -0.40387349 -0.54370544 -0.64372299 -389.4484 0 8800 -389.4484 -389.4484 0.021300601 -0.0051170693 0.054561355 0.014457517 -389.4484 0 8900 -389.4484 -389.4484 0.0018348081 0.0020240407 0.0019072054 0.0015731781 -389.4484 0 9000 -389.4484 -389.4484 -1.6874834e-06 1.0545347e-06 -1.9740286e-06 -4.1429563e-06 -389.4484 0 9037 -389.4484 -389.4484 -7.8141718e-07 1.1667244e-05 5.9474282e-06 -1.9958923e-05 -389.4484 0 Loop time of 0.691997 on 1 procs for 574 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 = -389.448327713 -389.448397305 -389.448397305 Force two-norm initial, final = 0.101468 2.90797e-08 Force max component initial, final = 0.0853088 2.36966e-08 Final line search alpha, max atom move = 1 2.36966e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 83.05 Neigh | 0.0079963 | 0.0079963 | 0.0079963 | 0.0 | 1.16 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 2.07 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.09421 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 9037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9037 -389.43615 -389.43615 -83.341943 -217.93019 -22.259553 -9.8360908 -389.43615 0 9100 -389.43618 -389.43618 -0.17489945 -0.96432282 0.99153249 -0.55190803 -389.43618 0 9200 -389.43618 -389.43618 0.0020703277 -0.16449374 0.23942711 -0.068722387 -389.43618 0 9300 -389.43618 -389.43618 -0.0060449806 0.0023955693 -0.01326054 -0.0072699711 -389.43618 0 9400 -389.43618 -389.43618 -9.5805e-05 -3.3858017e-05 1.8946037e-05 -0.00027250302 -389.43618 0 9500 -389.43618 -389.43618 2.1962165e-06 2.1211526e-06 2.2583562e-06 2.2091406e-06 -389.43618 0 9600 -389.43618 -389.43618 -7.0644945e-09 -4.1702523e-08 4.695486e-08 -2.644582e-08 -389.43618 0 9700 -389.43618 -389.43618 -1.255186e-08 -7.8872377e-09 -2.1353268e-08 -8.4150741e-09 -389.43618 0 9734 -389.43618 -389.43618 -2.4003818e-09 -3.3490019e-09 -2.7532643e-09 -1.0988792e-09 -389.43618 0 Loop time of 0.646915 on 1 procs for 697 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 = -389.436145618 -389.436183869 -389.436183869 Force two-norm initial, final = 0.260583 6.35529e-12 Force max component initial, final = 0.258777 3.97725e-12 Final line search alpha, max atom move = 1 3.97725e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56134 | 0.56134 | 0.56134 | 0.0 | 86.77 Neigh | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.23 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 2.36 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.05 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.11 Other | | 0.06776 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 9734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9734 -389.43466 -389.43466 14.971355 -73.149425 39.47836 78.58513 -389.43466 0 9800 -389.43471 -389.43471 -1.7790566 -1.4675702 -0.82189358 -3.047706 -389.43471 0 9900 -389.43471 -389.43471 -0.12518135 -0.1320732 -0.28927575 0.045804909 -389.43471 0 10000 -389.43471 -389.43471 -0.41648503 -0.45728609 -0.2930285 -0.49914049 -389.43471 0 10100 -389.43471 -389.43471 0.22425267 0.69454075 0.31365929 -0.33544203 -389.43471 0 10200 -389.43471 -389.43471 0.015883083 0.015543795 0.017456435 0.01464902 -389.43471 0 10211 -389.43471 -389.43471 -0.0023387733 -0.0033628542 -0.0011536498 -0.002499816 -389.43471 0 Loop time of 0.399684 on 1 procs for 477 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 = -389.43465763 -389.434712374 -389.434712374 Force two-norm initial, final = 0.136181 1.64602e-05 Force max component initial, final = 0.0933046 3.9934e-06 Final line search alpha, max atom move = 1 3.9934e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34871 | 0.34871 | 0.34871 | 0.0 | 87.25 Neigh | 0.0066144 | 0.0066144 | 0.0066144 | 0.0 | 1.65 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 2.59 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.11 Other | | 0.03344 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 10211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10211 -389.43864 -389.43864 105.4887 120.45642 52.6703 143.33939 -389.43864 0 10300 -389.43884 -389.43884 5.2202819 6.1848455 1.7424566 7.7335437 -389.43884 0 10400 -389.43885 -389.43885 -0.4375658 -1.3712844 0.39332387 -0.33473682 -389.43885 0 10500 -389.43885 -389.43885 0.14021873 -0.22556645 0.20762156 0.43860109 -389.43885 0 10600 -389.43885 -389.43885 -0.00013539879 -0.0056401871 8.0532014e-05 0.0051534587 -389.43885 0 10700 -389.43885 -389.43885 -1.8236944e-05 -5.6387193e-05 0.00028805312 -0.00028637675 -389.43885 0 10800 -389.43885 -389.43885 -7.6440963e-07 -1.7088991e-05 1.4972346e-05 -1.7658466e-07 -389.43885 0 10900 -389.43885 -389.43885 7.0675846e-07 7.464035e-07 7.9743984e-07 5.7643204e-07 -389.43885 0 11000 -389.43885 -389.43885 -1.064776e-08 -1.22629e-08 -8.9383352e-09 -1.0742046e-08 -389.43885 0 11006 -389.43885 -389.43885 -5.1024786e-08 -2.5557321e-08 -9.8381752e-08 -2.9135286e-08 -389.43885 0 Loop time of 0.630309 on 1 procs for 795 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 = -389.438635378 -389.438849816 -389.438849816 Force two-norm initial, final = 0.23232 1.27329e-10 Force max component initial, final = 0.170196 1.16845e-10 Final line search alpha, max atom move = 1 1.16845e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52673 | 0.52673 | 0.52673 | 0.0 | 83.57 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 4.81 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.05461 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 11006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11006 -389.44515 -389.44515 153.68951 222.3639 24.812287 213.89235 -389.44515 0 11100 -389.44567 -389.44567 -1.1805936 -2.3320352 -2.5928184 1.383073 -389.44567 0 11200 -389.44569 -389.44569 -0.11588357 -0.86056973 0.46863589 0.044283138 -389.44569 0 11300 -389.44569 -389.44569 -0.068744744 -0.0035624078 -0.094305104 -0.10836672 -389.44569 0 11400 -389.44569 -389.44569 -0.0054108934 0.00095820929 -0.0090418624 -0.008149027 -389.44569 0 11500 -389.44569 -389.44569 -0.0055590931 0.00083830756 -0.0079018095 -0.0096137774 -389.44569 0 11504 -389.44569 -389.44569 -0.0039498649 -0.010917427 0.0017799531 -0.0027121211 -389.44569 0 Loop time of 0.456039 on 1 procs for 498 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 = -389.445152232 -389.445686458 -389.445686458 Force two-norm initial, final = 0.369301 2.33737e-05 Force max component initial, final = 0.264078 1.29675e-05 Final line search alpha, max atom move = 1 1.29675e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36422 | 0.36422 | 0.36422 | 0.0 | 79.87 Neigh | 0.036496 | 0.036496 | 0.036496 | 0.0 | 8.00 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 2.47 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.04352 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 11504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11504 -389.45419 -389.45419 145.72488 182.54897 -1.3615945 255.98727 -389.45419 0 11600 -389.455 -389.455 5.9278755 5.0396589 6.090105 6.6538625 -389.455 0 11700 -389.45502 -389.45502 -0.06089633 0.10693341 0.25067698 -0.54029938 -389.45502 0 11800 -389.45502 -389.45502 -0.067585085 0.093780216 0.18341429 -0.47994976 -389.45502 0 11900 -389.45502 -389.45502 -0.072618748 -0.11621621 -0.1291615 0.02752146 -389.45502 0 12000 -389.45502 -389.45502 -0.14461369 -0.26670066 -0.08995769 -0.077182712 -389.45502 0 12100 -389.45502 -389.45502 -0.054795743 0.0088453052 -0.032096255 -0.14113628 -389.45502 0 12200 -389.45502 -389.45502 -0.10609746 -0.033252111 -0.11886275 -0.16617753 -389.45502 0 12300 -389.45502 -389.45502 -0.021934898 -0.021044655 -0.024399026 -0.020361011 -389.45502 0 12400 -389.45502 -389.45502 -0.00045043008 -0.00049308569 -0.00040177289 -0.00045643167 -389.45502 0 12409 -389.45502 -389.45502 0.00088938861 -0.00064200643 0.0042041317 -0.00089395942 -389.45502 0 Loop time of 1.00477 on 1 procs for 905 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 = -389.454190918 -389.455022447 -389.455022447 Force two-norm initial, final = 0.375071 5.21959e-06 Force max component initial, final = 0.304104 4.99733e-06 Final line search alpha, max atom move = 1 4.99733e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7845 | 0.7845 | 0.7845 | 0.0 | 78.08 Neigh | 0.035169 | 0.035169 | 0.035169 | 0.0 | 3.50 Comm | 0.045431 | 0.045431 | 0.045431 | 0.0 | 4.52 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.1386 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 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 : 12409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12409 -389.46402 -389.46402 160.81003 112.68798 13.687471 356.05463 -389.46402 0 12500 -389.465 -389.465 -0.20021122 9.3979355 -12.346389 2.3478196 -389.465 0 12600 -389.46503 -389.46503 -0.58198822 -1.1995275 -0.090121753 -0.45631541 -389.46503 0 12700 -389.46503 -389.46503 -0.62787676 -1.0011518 0.0061273294 -0.88860576 -389.46503 0 12800 -389.46503 -389.46503 -0.20824172 -0.36871699 -0.15441007 -0.1015981 -389.46503 0 12900 -389.46503 -389.46503 -0.15590966 -0.13378182 -0.02715661 -0.30679057 -389.46503 0 13000 -389.46503 -389.46503 -0.036351941 -0.031405192 -0.021595256 -0.056055376 -389.46503 0 13065 -389.46503 -389.46503 0.025257104 0.020373559 0.067686459 -0.012288704 -389.46503 0 Loop time of 0.570662 on 1 procs for 656 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46402382 -389.465029244 -389.465029244 Force two-norm initial, final = 0.446109 0.000127165 Force max component initial, final = 0.423143 8.04824e-05 Final line search alpha, max atom move = 1 8.04824e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43937 | 0.43937 | 0.43937 | 0.0 | 76.99 Neigh | 0.047961 | 0.047961 | 0.047961 | 0.0 | 8.40 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 3.48 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.14 Other | | 0.06257 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13065 -389.47244 -389.47244 208.85133 91.677735 45.790615 489.08564 -389.47244 0 13100 -389.47349 -389.47349 14.150743 -0.16021404 17.313661 25.298784 -389.47349 0 13200 -389.47362 -389.47362 0.21394655 0.23427579 0.43410197 -0.026538122 -389.47362 0 13300 -389.47362 -389.47362 0.60994914 -0.49062649 1.208146 1.112328 -389.47362 0 13400 -389.47362 -389.47362 0.4997046 0.76530005 0.28273084 0.45108292 -389.47362 0 13500 -389.47362 -389.47362 0.057113538 0.058555864 0.054099137 0.058685614 -389.47362 0 13600 -389.47362 -389.47362 0.030363234 0.17201929 -0.076292429 -0.0046371635 -389.47362 0 13648 -389.47362 -389.47362 0.010251462 0.012108352 0.0093145383 0.0093314939 -389.47362 0 Loop time of 0.632563 on 1 procs for 583 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 = -389.472441948 -389.47361891 -389.47361891 Force two-norm initial, final = 0.596799 2.95269e-05 Force max component initial, final = 0.58143 1.43992e-05 Final line search alpha, max atom move = 1 1.43992e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52649 | 0.52649 | 0.52649 | 0.0 | 83.23 Neigh | 0.032737 | 0.032737 | 0.032737 | 0.0 | 5.18 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 2.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.11 Other | | 0.05449 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 13648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13648 -389.47039 -389.47039 -14.468524 -39.00472 30.677768 -35.078621 -389.47039 0 13700 -389.47039 -389.47039 1.0472882 1.514896 1.5405044 0.086464191 -389.47039 0 13800 -389.47039 -389.47039 -0.19593334 -0.39737712 -0.10393547 -0.086487427 -389.47039 0 13900 -389.47039 -389.47039 -0.27375217 -0.5462794 -0.18403644 -0.090940675 -389.47039 0 14000 -389.47039 -389.47039 -0.04508667 -0.21527207 0.39538333 -0.31537127 -389.47039 0 14100 -389.47039 -389.47039 0.00012958779 0.00030408083 -0.00018161437 0.00026629692 -389.47039 0 14200 -389.47039 -389.47039 -2.7471528e-05 0.00013007831 -0.00026768997 5.519708e-05 -389.47039 0 14300 -389.47039 -389.47039 -3.4403671e-06 -8.6387817e-06 -5.4946148e-07 -1.132858e-06 -389.47039 0 14400 -389.47039 -389.47039 -3.1060393e-08 -2.0022466e-07 8.5953843e-08 2.1089636e-08 -389.47039 0 14485 -389.47039 -389.47039 -4.0435149e-10 -4.7514679e-10 4.1547608e-12 -7.4206245e-10 -389.47039 0 Loop time of 1.16775 on 1 procs for 837 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 = -389.470385539 -389.470392693 -389.470392693 Force two-norm initial, final = 0.0723912 2.49533e-12 Force max component initial, final = 0.046382 8.82427e-13 Final line search alpha, max atom move = 1 8.82427e-13 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97313 | 0.97313 | 0.97313 | 0.0 | 83.33 Neigh | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.15 Comm | 0.079 | 0.079 | 0.079 | 0.0 | 6.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.08 Other | | 0.1127 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 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 : 14485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14485 -389.45179 -389.45179 -194.99397 -145.24911 13.617024 -453.34982 -389.45179 0 14500 -389.45266 -389.45266 -10.216357 -22.460749 2.2672404 -10.455564 -389.45266 0 14600 -389.45306 -389.45306 2.4021064 -10.054038 21.880678 -4.6203208 -389.45306 0 14700 -389.45308 -389.45308 1.9149917 -2.3957748 4.4349668 3.705783 -389.45308 0 14800 -389.45308 -389.45308 -0.4040303 -0.60040777 -0.67455017 0.062867043 -389.45308 0 14900 -389.45308 -389.45308 -0.0017745455 0.024835975 -0.052532486 0.022372874 -389.45308 0 15000 -389.45308 -389.45308 0.001135408 0.0011819297 0.0013252228 0.00089907154 -389.45308 0 15100 -389.45308 -389.45308 -3.9466631e-06 -1.3451292e-05 1.7249583e-06 -1.1365611e-07 -389.45308 0 15174 -389.45308 -389.45308 -3.6343479e-05 -3.7962432e-05 -3.1919014e-05 -3.9148992e-05 -389.45308 0 Loop time of 0.96036 on 1 procs for 689 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 = -389.451794207 -389.453076725 -389.453076725 Force two-norm initial, final = 0.568581 7.51457e-08 Force max component initial, final = 0.539086 4.65636e-08 Final line search alpha, max atom move = 1 4.65636e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73286 | 0.73286 | 0.73286 | 0.0 | 76.31 Neigh | 0.057805 | 0.057805 | 0.057805 | 0.0 | 6.02 Comm | 0.031881 | 0.031881 | 0.031881 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.137 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 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 : 15174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15174 -389.41761 -389.41761 -131.05545 -139.24488 14.135972 -268.05744 -389.41761 0 15200 -389.41792 -389.41792 -4.3976641 15.589982 10.596262 -39.379237 -389.41792 0 15300 -389.41801 -389.41801 0.61001548 0.49711498 0.75655086 0.57638062 -389.41801 0 15400 -389.41801 -389.41801 -0.0048116938 -0.046094051 0.021714067 0.0099449019 -389.41801 0 15500 -389.41801 -389.41801 -0.058873163 -0.059881406 -0.06293526 -0.053802823 -389.41801 0 15600 -389.41801 -389.41801 -0.02161682 -0.024979604 -0.021043885 -0.018826969 -389.41801 0 15700 -389.41801 -389.41801 -0.0002173642 -0.00025419866 -0.00022783121 -0.00017006272 -389.41801 0 15715 -389.41801 -389.41801 -1.2492255e-06 1.4636618e-06 -2.1708861e-06 -3.0404521e-06 -389.41801 0 Loop time of 0.758414 on 1 procs for 541 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 = -389.417614072 -389.41800876 -389.41800876 Force two-norm initial, final = 0.36158 4.8876e-08 Force max component initial, final = 0.318641 9.16689e-09 Final line search alpha, max atom move = 1 9.16689e-09 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62897 | 0.62897 | 0.62897 | 0.0 | 82.93 Neigh | 0.025937 | 0.025937 | 0.025937 | 0.0 | 3.42 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 3.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.08 Other | | 0.07343 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 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 : 15715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15715 -389.35794 -389.35794 -19.056257 -96.780985 10.580378 29.031836 -389.35794 0 15800 -389.35858 -389.35858 -0.52007247 -0.79386663 -0.64037069 -0.12598009 -389.35858 0 15900 -389.35858 -389.35858 -0.35583842 -0.23278249 -0.18385415 -0.65087861 -389.35858 0 16000 -389.35858 -389.35858 -0.19422325 -0.27008866 0.007236399 -0.3198175 -389.35858 0 16100 -389.35858 -389.35858 -0.10401879 -0.048035397 -0.17993002 -0.084090942 -389.35858 0 16200 -389.35858 -389.35858 0.00020684229 -0.0079902594 0.0030644269 0.0055463594 -389.35858 0 16300 -389.35858 -389.35858 -2.5448264e-06 -3.6090569e-06 -6.3881979e-06 2.3627756e-06 -389.35858 0 16400 -389.35858 -389.35858 -2.4356999e-06 -2.2319339e-06 -3.1620009e-06 -1.9131649e-06 -389.35858 0 16500 -389.35858 -389.35858 -1.4555717e-07 -1.0906699e-07 -1.9067498e-07 -1.3692956e-07 -389.35858 0 16540 -389.35858 -389.35858 -1.4009268e-08 -1.5691768e-08 -1.4670504e-08 -1.1665532e-08 -389.35858 0 Loop time of 1.07082 on 1 procs for 825 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357936218 -389.35857525 -389.35857525 Force two-norm initial, final = 0.157071 3.10262e-11 Force max component initial, final = 0.115022 1.86518e-11 Final line search alpha, max atom move = 1 1.86518e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87927 | 0.87927 | 0.87927 | 0.0 | 82.11 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.07 Comm | 0.053332 | 0.053332 | 0.053332 | 0.0 | 4.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.09 Other | | 0.1149 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16540 -389.2717 -389.2717 110.04989 -15.296965 10.03923 335.4074 -389.2717 0 16600 -389.27425 -389.27425 -1.9216905 -2.7708557 -1.148225 -1.8459907 -389.27425 0 16700 -389.27427 -389.27427 1.8611224 0.88188565 2.9989321 1.7025494 -389.27427 0 16800 -389.27428 -389.27428 0.44575324 -0.096625152 0.61296554 0.82091935 -389.27428 0 16900 -389.27428 -389.27428 -0.24995708 -0.65406076 -1.4494707 1.3536602 -389.27428 0 17000 -389.27428 -389.27428 -0.3859961 0.039939375 -0.91166875 -0.28625891 -389.27428 0 17100 -389.27428 -389.27428 -0.23647487 -0.24682593 -0.0023781303 -0.46022056 -389.27428 0 17200 -389.27428 -389.27428 -0.071814676 -0.15621251 -0.075184575 0.015953056 -389.27428 0 17300 -389.27428 -389.27428 0.012782476 0.0064562821 0.01530198 0.016589165 -389.27428 0 17400 -389.27428 -389.27428 0.00092504952 0.0011165048 0.00073647659 0.00092216713 -389.27428 0 17500 -389.27428 -389.27428 4.0167729e-07 4.8758567e-07 4.9154507e-07 2.2590114e-07 -389.27428 0 17536 -389.27428 -389.27428 1.3620643e-07 8.4610274e-07 -3.5193292e-07 -8.5550525e-08 -389.27428 0 Loop time of 1.00419 on 1 procs for 996 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 = -389.27169833 -389.274276469 -389.274276469 Force two-norm initial, final = 0.442686 1.34317e-09 Force max component initial, final = 0.398618 1.00589e-09 Final line search alpha, max atom move = 1 1.00589e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83486 | 0.83486 | 0.83486 | 0.0 | 83.14 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 1.78 Comm | 0.05427 | 0.05427 | 0.05427 | 0.0 | 5.40 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.11 Other | | 0.09583 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 42 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 : 17536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17536 -389.16592 -389.16592 226.57657 84.768558 31.741344 563.21982 -389.16592 0 17600 -389.17077 -389.17077 -42.752254 -41.373738 -47.828784 -39.054241 -389.17077 0 17700 -389.17085 -389.17085 0.044419793 -0.099141777 -0.20144785 0.43384901 -389.17085 0 17800 -389.17085 -389.17085 -0.67829566 -0.54861671 -1.3388969 -0.14737336 -389.17085 0 17900 -389.17086 -389.17086 -0.012644764 -0.0072446489 -0.011725324 -0.018964319 -389.17086 0 18000 -389.17086 -389.17086 0.0068841764 -0.026881699 0.045012019 0.0025222096 -389.17086 0 18100 -389.17086 -389.17086 0.00067968878 -0.0029425801 0.0032578045 0.001723842 -389.17086 0 18200 -389.17086 -389.17086 3.6551069e-05 6.3477977e-05 1.4426926e-05 3.1748303e-05 -389.17086 0 18300 -389.17086 -389.17086 9.9310689e-07 7.4244929e-06 -4.880251e-06 4.3507869e-07 -389.17086 0 18400 -389.17086 -389.17086 -3.2360198e-08 -2.917345e-08 -5.1331659e-08 -1.6575484e-08 -389.17086 0 18407 -389.17086 -389.17086 4.6243984e-09 4.925942e-09 3.8074566e-09 5.1397967e-09 -389.17086 0 Loop time of 0.578615 on 1 procs for 871 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 = -389.165921909 -389.170855032 -389.170855032 Force two-norm initial, final = 0.726452 1.20347e-11 Force max component initial, final = 0.669461 6.10881e-12 Final line search alpha, max atom move = 1 6.10881e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47551 | 0.47551 | 0.47551 | 0.0 | 82.18 Neigh | 0.020964 | 0.020964 | 0.020964 | 0.0 | 3.62 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 3.45 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.15 Other | | 0.06119 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 18407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18407 -389.05113 -389.05113 364.26567 241.06672 98.130466 753.59983 -389.05113 0 18500 -389.05862 -389.05862 10.806742 3.6983023 17.277191 11.444734 -389.05862 0 18600 -389.05869 -389.05869 3.4963259 3.4859067 1.5053011 5.4977699 -389.05869 0 18700 -389.05869 -389.05869 0.35130584 0.89237636 0.36989159 -0.20835043 -389.05869 0 18800 -389.05869 -389.05869 0.17767664 0.090374999 0.44616608 -0.0035111574 -389.05869 0 18900 -389.05869 -389.05869 0.24810402 0.42345405 0.1719862 0.14887181 -389.05869 0 19000 -389.05869 -389.05869 0.20052889 0.19586335 0.28238656 0.12333676 -389.05869 0 19100 -389.05869 -389.05869 0.037170217 0.058504282 0.016990601 0.036015767 -389.05869 0 19200 -389.05869 -389.05869 -1.8247132e-05 0.00023016349 -9.5429526e-05 -0.00018947536 -389.05869 0 19300 -389.05869 -389.05869 0.00028579488 0.00030308389 0.00026369363 0.00029060712 -389.05869 0 19386 -389.05869 -389.05869 -3.3293297e-08 1.8832087e-08 1.6621979e-07 -2.8493177e-07 -389.05869 0 Loop time of 0.644783 on 1 procs for 979 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 = -389.05112622 -389.058690195 -389.058690195 Force two-norm initial, final = 0.999514 1.14824e-09 Force max component initial, final = 0.896021 3.38794e-10 Final line search alpha, max atom move = 1 3.38794e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51967 | 0.51967 | 0.51967 | 0.0 | 80.60 Neigh | 0.036981 | 0.036981 | 0.036981 | 0.0 | 5.74 Comm | 0.022469 | 0.022469 | 0.022469 | 0.0 | 3.48 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.14 Other | | 0.0646 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19386 -388.93916 -388.93916 496.00821 412.61757 177.18422 898.22285 -388.93916 0 19400 -388.94776 -388.94776 0.28473741 16.534043 216.23531 -231.91515 -388.94776 0 19500 -388.94919 -388.94919 -4.4425158 -3.3426876 -8.0184205 -1.9664392 -388.94919 0 19600 -388.94922 -388.94922 -0.16019458 0.048782415 0.12342636 -0.65279253 -388.94922 0 19700 -388.94922 -388.94922 -0.11991719 -0.23253382 0.011514892 -0.13873265 -388.94922 0 19800 -388.94922 -388.94922 -0.042841123 -0.034633978 -0.046940648 -0.046948743 -388.94922 0 19900 -388.94922 -388.94922 0.014105623 0.012954318 0.015079374 0.014283176 -388.94922 0 20000 -388.94922 -388.94922 -0.00021074079 -0.00042494464 -0.00056349769 0.00035621996 -388.94922 0 20100 -388.94922 -388.94922 4.3753047e-05 1.4258233e-05 7.1186199e-05 4.5814709e-05 -388.94922 0 20166 -388.94922 -388.94922 -6.4296239e-08 4.4097416e-07 4.6971037e-07 -1.1035732e-06 -388.94922 0 Loop time of 0.744498 on 1 procs for 780 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 = -388.939164978 -388.94922305 -388.94922305 Force two-norm initial, final = 1.24597 1.92646e-09 Force max component initial, final = 1.0685 1.31295e-09 Final line search alpha, max atom move = 1 1.31295e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5546 | 0.5546 | 0.5546 | 0.0 | 74.49 Neigh | 0.085896 | 0.085896 | 0.085896 | 0.0 | 11.54 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.47 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.08466 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 20166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20166 -388.83365 -388.83365 366.89989 202.24825 63.245601 835.20582 -388.83365 0 20200 -388.84201 -388.84201 5.9857405 5.4641461 4.8306332 7.6624421 -388.84201 0 20300 -388.84259 -388.84259 4.9703464 4.7112749 6.4765243 3.72324 -388.84259 0 20400 -388.8426 -388.8426 -0.25978063 0.33280126 0.2315844 -1.3437276 -388.8426 0 20500 -388.8426 -388.8426 -0.18527822 -1.1093131 -0.078207128 0.63168554 -388.8426 0 20600 -388.8426 -388.8426 -0.00074668095 0.0035866301 -0.004836637 -0.00099003602 -388.8426 0 20700 -388.8426 -388.8426 -0.00052673465 -0.00079635927 -0.00048515284 -0.00029869184 -388.8426 0 20800 -388.8426 -388.8426 -3.5914949e-06 -6.5222182e-06 3.5890129e-06 -7.8412794e-06 -388.8426 0 20900 -388.8426 -388.8426 1.8684061e-07 3.1377346e-07 7.5695766e-08 1.7105261e-07 -388.8426 0 20985 -388.8426 -388.8426 -1.0995433e-09 1.0327789e-09 -5.7403953e-09 1.4089865e-09 -388.8426 0 Loop time of 0.968804 on 1 procs for 819 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 = -388.83364981 -388.842601149 -388.842601149 Force two-norm initial, final = 1.0753 1.47683e-11 Force max component initial, final = 0.994199 6.83698e-12 Final line search alpha, max atom move = 1 6.83698e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81063 | 0.81063 | 0.81063 | 0.0 | 83.67 Neigh | 0.039624 | 0.039624 | 0.039624 | 0.0 | 4.09 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.20 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.08 Other | | 0.09629 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 116 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 : 20985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20985 -388.73193 -388.73193 430.54448 311.6211 98.617611 881.39473 -388.73193 0 21000 -388.74076 -388.74076 362.88034 236.59382 361.1754 490.87179 -388.74076 0 21100 -388.74278 -388.74278 -14.133189 1.4415678 -47.878642 4.0375054 -388.74278 0 21200 -388.74294 -388.74294 -1.640641 -4.125318 -3.1585127 2.3619077 -388.74294 0 21300 -388.74294 -388.74294 -0.88096101 -0.7469751 -1.2087136 -0.68719438 -388.74294 0 21400 -388.74294 -388.74294 -0.095873025 -0.030149209 -0.11788405 -0.13958581 -388.74294 0 21500 -388.74294 -388.74294 -0.067250049 -0.040288757 0.0010950083 -0.1625564 -388.74294 0 21600 -388.74294 -388.74294 -0.002089874 -0.0087002018 0.012494135 -0.010063555 -388.74294 0 21700 -388.74294 -388.74294 -0.030586421 -0.037886609 -0.026912683 -0.02695997 -388.74294 0 21800 -388.74294 -388.74294 -0.00034585798 -0.00047218547 -0.00029686786 -0.00026852061 -388.74294 0 21900 -388.74294 -388.74294 -7.341045e-06 -4.8078738e-06 -8.5497311e-06 -8.6655302e-06 -388.74294 0 22000 -388.74294 -388.74294 -1.4673503e-08 3.737591e-09 -5.4075022e-09 -4.2350597e-08 -388.74294 0 22004 -388.74294 -388.74294 1.2880288e-06 6.6987504e-07 1.4673206e-06 1.7268908e-06 -388.74294 0 Loop time of 0.983473 on 1 procs for 1019 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 = -388.731925922 -388.742937238 -388.742937238 Force two-norm initial, final = 1.16682 2.83358e-09 Force max component initial, final = 1.04975 2.05656e-09 Final line search alpha, max atom move = 1 2.05656e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80794 | 0.80794 | 0.80794 | 0.0 | 82.15 Neigh | 0.033325 | 0.033325 | 0.033325 | 0.0 | 3.39 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.69 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.11 Other | | 0.1144 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 22004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22004 -388.64876 -388.64876 495.93434 433.59064 172.40067 881.8117 -388.64876 0 22100 -388.6632 -388.6632 -42.760108 -44.612277 -1.2443771 -82.42367 -388.6632 0 22200 -388.66366 -388.66366 -0.59468587 -1.5296768 0.045367383 -0.29974822 -388.66366 0 22300 -388.66367 -388.66367 0.1523778 -1.0846568 3.8235538 -2.2817637 -388.66367 0 22400 -388.66367 -388.66367 -0.034530646 -0.10551712 -0.035925415 0.037850595 -388.66367 0 22500 -388.66367 -388.66367 -0.019219823 -0.06717998 -0.012130627 0.021651137 -388.66367 0 22600 -388.66367 -388.66367 -0.041137092 -0.034195354 -0.050539906 -0.038676015 -388.66367 0 22700 -388.66367 -388.66367 -0.097491367 -0.11525266 -0.10584382 -0.071377619 -388.66367 0 22800 -388.66367 -388.66367 -8.1473433e-05 -0.0031700181 0.0010306213 0.0018949765 -388.66367 0 22815 -388.66367 -388.66367 -0.0079140561 -0.0043053832 -0.0094499651 -0.0099868199 -388.66367 0 Loop time of 0.982472 on 1 procs for 811 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 = -388.648760346 -388.66367024 -388.66367024 Force two-norm initial, final = 1.23216 1.78813e-05 Force max component initial, final = 1.05105 1.19019e-05 Final line search alpha, max atom move = 1 1.19019e-05 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71681 | 0.71681 | 0.71681 | 0.0 | 72.96 Neigh | 0.11053 | 0.11053 | 0.11053 | 0.0 | 11.25 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 2.18 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.08 Other | | 0.1327 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22815 -388.59965 -388.59965 427.92668 426.72575 223.06921 633.98509 -388.59965 0 22900 -388.61637 -388.61637 138.94735 181.52056 30.787496 204.53399 -388.61637 0 23000 -388.62153 -388.62153 -25.345595 -27.464986 -24.463208 -24.108593 -388.62153 0 23100 -388.62169 -388.62169 -1.6954063 -2.8673677 1.0565043 -3.2753555 -388.62169 0 23200 -388.62172 -388.62172 0.47165783 0.31250089 0.23313194 0.86934065 -388.62172 0 23300 -388.62172 -388.62172 0.10469727 -0.28324939 -0.15630737 0.75364856 -388.62172 0 23400 -388.62172 -388.62172 0.11365991 0.42580083 0.047446334 -0.13226742 -388.62172 0 23500 -388.62172 -388.62172 0.071048504 0.048602708 0.022774536 0.14176827 -388.62172 0 23600 -388.62172 -388.62172 0.00024916714 -0.014295405 0.013212068 0.0018308382 -388.62172 0 23700 -388.62172 -388.62172 0.00021836556 -0.0012725241 0.0024111528 -0.00048353198 -388.62172 0 23800 -388.62172 -388.62172 -1.0420467e-05 -3.1197662e-05 4.2419998e-05 -4.2483737e-05 -388.62172 0 23900 -388.62172 -388.62172 -1.7262701e-07 9.2324629e-08 -1.1344497e-07 -4.9676069e-07 -388.62172 0 24000 -388.62172 -388.62172 1.8307581e-07 2.1616491e-07 1.9263101e-07 1.4043149e-07 -388.62172 0 24100 -388.62172 -388.62172 8.4624395e-10 3.9897616e-10 1.4289438e-09 7.1081191e-10 -388.62172 0 24122 -388.62172 -388.62172 -4.4857106e-09 -5.5423222e-09 -4.0585325e-09 -3.856277e-09 -388.62172 0 Loop time of 1.08789 on 1 procs for 1307 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 = -388.599645832 -388.621720304 -388.621720304 Force two-norm initial, final = 0.982663 9.91918e-12 Force max component initial, final = 0.756583 6.63257e-12 Final line search alpha, max atom move = 1 6.63257e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86057 | 0.86057 | 0.86057 | 0.0 | 79.10 Neigh | 0.063027 | 0.063027 | 0.063027 | 0.0 | 5.79 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 5.22 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.11 Other | | 0.106 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14151 Ave neighs/atom = 121.991 Neighbor list builds = 173 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24122 -388.60212 -388.60212 504.12728 455.84662 256.06177 800.47344 -388.60212 0 24200 -388.61712 -388.61712 27.995638 52.716202 37.00405 -5.733338 -388.61712 0 24300 -388.61821 -388.61821 4.3428794 -12.685469 7.0715286 18.642578 -388.61821 0 24400 -388.6183 -388.6183 -0.91640916 -0.48962611 -2.5135693 0.25396794 -388.6183 0 24500 -388.61831 -388.61831 2.1802006 2.0012572 1.764433 2.7749115 -388.61831 0 24600 -388.61831 -388.61831 0.39967584 0.71124529 0.15250143 0.33528079 -388.61831 0 24700 -388.61831 -388.61831 0.25679743 0.58058428 0.11752457 0.072283441 -388.61831 0 24800 -388.61831 -388.61831 0.164857 0.25230062 0.18535652 0.056913877 -388.61831 0 24900 -388.61831 -388.61831 0.13606581 -0.25153832 0.21941902 0.44031672 -388.61831 0 25000 -388.61831 -388.61831 -0.15072314 -0.086462755 -0.25507926 -0.11062741 -388.61831 0 25100 -388.61831 -388.61831 -0.13741627 -0.14183116 -0.15844951 -0.11196812 -388.61831 0 25200 -388.61831 -388.61831 -0.015710349 0.0058628667 -0.086127056 0.033133142 -388.61831 0 25219 -388.61831 -388.61831 -0.016975889 -0.018814831 -0.018457958 -0.013654878 -388.61831 0 Loop time of 1.25643 on 1 procs for 1097 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 = -388.602123134 -388.618314717 -388.618314717 Force two-norm initial, final = 1.1655 4.65633e-05 Force max component initial, final = 0.95761 2.25481e-05 Final line search alpha, max atom move = 1 2.25481e-05 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9626 | 0.9626 | 0.9626 | 0.0 | 76.61 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 9.39 Comm | 0.066996 | 0.066996 | 0.066996 | 0.0 | 5.33 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.09 Other | | 0.1076 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14103 ave 14103 max 14103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14103 Ave neighs/atom = 121.578 Neighbor list builds = 212 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25219 -388.63254 -388.63254 469.93975 573.01426 79.36 757.445 -388.63254 0 25300 -388.64239 -388.64239 -16.704235 21.269932 -57.37085 -14.011788 -388.64239 0 25400 -388.643 -388.643 -0.69785091 1.5361379 0.025604925 -3.6552955 -388.643 0 25500 -388.64301 -388.64301 0.74394424 1.5433911 0.46406524 0.2243764 -388.64301 0 25600 -388.64301 -388.64301 0.046510354 0.045271165 -0.037437904 0.1316978 -388.64301 0 25700 -388.64301 -388.64301 0.2503073 0.29974451 0.22852001 0.22265738 -388.64301 0 25800 -388.64301 -388.64301 0.015684705 0.074708163 0.049537191 -0.077191238 -388.64301 0 25900 -388.64301 -388.64301 0.024616859 0.021563318 0.036580813 0.015706445 -388.64301 0 26000 -388.64301 -388.64301 2.0343936e-05 -0.0015125595 -0.0033276964 0.0049012878 -388.64301 0 26100 -388.64301 -388.64301 -1.8392293e-06 -2.9729522e-06 -4.2513373e-06 1.7066015e-06 -388.64301 0 26200 -388.64301 -388.64301 -9.8013046e-08 -1.187855e-07 -1.2783056e-07 -4.7423074e-08 -388.64301 0 26286 -388.64301 -388.64301 9.3268053e-09 1.2990274e-08 1.2841916e-09 1.370595e-08 -388.64301 0 Loop time of 0.941362 on 1 procs for 1067 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 = -388.63253907 -388.643013451 -388.643013451 Force two-norm initial, final = 1.15502 2.77527e-11 Force max component initial, final = 0.907945 1.64327e-11 Final line search alpha, max atom move = 1 1.64327e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77737 | 0.77737 | 0.77737 | 0.0 | 82.58 Neigh | 0.03553 | 0.03553 | 0.03553 | 0.0 | 3.77 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 3.03 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.12 Other | | 0.09869 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 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 : 26286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26286 -388.66527 -388.66527 204.50866 236.97953 71.948348 304.59811 -388.66527 0 26300 -388.66635 -388.66635 -16.724928 4.5762792 -3.6968061 -51.054257 -388.66635 0 26400 -388.66688 -388.66688 0.56064235 5.0605322 -2.1948994 -1.1837057 -388.66688 0 26500 -388.6669 -388.6669 -0.41009844 -0.38555408 -0.50951062 -0.33523061 -388.6669 0 26600 -388.6669 -388.6669 0.12017709 0.10550619 0.12622863 0.12879646 -388.6669 0 26700 -388.6669 -388.6669 0.0058344043 -0.001629981 0.010728015 0.0084051784 -388.6669 0 26800 -388.6669 -388.6669 4.8116826e-05 2.7955398e-05 -0.00028713144 0.00040352652 -388.6669 0 26900 -388.6669 -388.6669 5.7902356e-07 -4.4790558e-07 4.5233759e-06 -2.3383996e-06 -388.6669 0 27000 -388.6669 -388.6669 1.5568066e-07 1.3002568e-07 2.0260521e-07 1.3441108e-07 -388.6669 0 27100 -388.6669 -388.6669 5.7458773e-10 7.6904409e-09 5.9230334e-09 -1.1889711e-08 -388.6669 0 27166 -388.6669 -388.6669 1.0562e-09 2.0237719e-09 1.7695079e-09 -6.2467972e-10 -388.6669 0 Loop time of 0.679507 on 1 procs for 880 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 = -388.66526623 -388.666902992 -388.666902992 Force two-norm initial, final = 0.478368 3.58025e-12 Force max component initial, final = 0.365597 2.42978e-12 Final line search alpha, max atom move = 1 2.42978e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54204 | 0.54204 | 0.54204 | 0.0 | 79.77 Neigh | 0.035774 | 0.035774 | 0.035774 | 0.0 | 5.26 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.55 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.14 Other | | 0.07643 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 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 : 27166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27166 -388.68052 -388.68052 127.26739 149.31222 45.050913 187.43903 -388.68052 0 27200 -388.68103 -388.68103 11.469224 5.4094489 11.972858 17.025365 -388.68103 0 27300 -388.6811 -388.6811 -0.26600502 -0.097745013 -0.45032302 -0.24994704 -388.6811 0 27400 -388.6811 -388.6811 0.090698419 0.078123262 0.098147959 0.095824036 -388.6811 0 27457 -388.6811 -388.6811 0.0014208537 -0.0017856892 0.0022594676 0.0037887826 -388.6811 0 Loop time of 0.283774 on 1 procs for 291 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 = -388.680521924 -388.681097774 -388.681097774 Force two-norm initial, final = 0.297058 2.3322e-05 Force max component initial, final = 0.225083 4.68905e-06 Final line search alpha, max atom move = 1 4.68905e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21744 | 0.21744 | 0.21744 | 0.0 | 76.62 Neigh | 0.030672 | 0.030672 | 0.030672 | 0.0 | 10.81 Comm | 0.0095046 | 0.0095046 | 0.0095046 | 0.0 | 3.35 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.12 Other | | 0.02577 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27457 -388.68265 -388.68265 13.947886 16.455609 4.9582308 20.429819 -388.68265 0 27500 -388.68266 -388.68266 0.34307531 1.0286133 1.3927428 -1.3921301 -388.68266 0 27600 -388.68266 -388.68266 -0.98859421 -1.4021034 -1.0468723 -0.51680686 -388.68266 0 27700 -388.68266 -388.68266 -0.3258205 -0.47566781 -0.60165348 0.099859791 -388.68266 0 27800 -388.68266 -388.68266 -0.32614051 -0.47020949 -0.20777834 -0.30043371 -388.68266 0 27900 -388.68266 -388.68266 -0.0004683059 -0.00061746312 -0.0017437399 0.00095628534 -388.68266 0 28000 -388.68266 -388.68266 -1.7341943e-05 -2.6364012e-05 2.3519791e-06 -2.8013796e-05 -388.68266 0 28100 -388.68266 -388.68266 2.764089e-08 9.8024561e-08 1.4452296e-07 -1.5962485e-07 -388.68266 0 28200 -388.68266 -388.68266 5.033326e-09 -3.6250476e-08 -1.5171748e-08 6.6522202e-08 -388.68266 0 28243 -388.68266 -388.68266 -2.1170184e-09 -3.0775973e-08 6.6042784e-09 1.782064e-08 -388.68266 0 Loop time of 0.644492 on 1 procs for 786 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 = -388.682651645 -388.682658286 -388.682658286 Force two-norm initial, final = 0.0325231 4.63392e-11 Force max component initial, final = 0.0245397 3.69678e-11 Final line search alpha, max atom move = 1 3.69678e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52248 | 0.52248 | 0.52248 | 0.0 | 81.07 Neigh | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.28 Comm | 0.030879 | 0.030879 | 0.030879 | 0.0 | 4.79 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.13 Other | | 0.08836 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 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 : 28243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28243 -388.67097 -388.67097 -101.23168 -120.00595 -35.964799 -147.72429 -388.67097 0 28300 -388.67131 -388.67131 7.8768529 5.2312372 19.608197 -1.2088751 -388.67131 0 28400 -388.67133 -388.67133 0.056246796 0.036476299 0.084242679 0.048021411 -388.67133 0 28500 -388.67133 -388.67133 0.37324715 0.43759658 0.060374249 0.62177062 -388.67133 0 28600 -388.67133 -388.67133 0.052524044 0.046522579 0.056023199 0.055026355 -388.67133 0 28700 -388.67133 -388.67133 -4.8270854e-05 0.00021862507 -0.00031741645 -4.6021182e-05 -388.67133 0 28793 -388.67133 -388.67133 3.5823126e-06 1.2803603e-05 -6.5753477e-05 6.3696812e-05 -388.67133 0 Loop time of 0.537084 on 1 procs for 550 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 = -388.670967769 -388.671325965 -388.671325965 Force two-norm initial, final = 0.235937 1.48717e-07 Force max component initial, final = 0.177447 7.89634e-08 Final line search alpha, max atom move = 1 7.89634e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41164 | 0.41164 | 0.41164 | 0.0 | 76.64 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 5.53 Comm | 0.014197 | 0.014197 | 0.014197 | 0.0 | 2.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.08089 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 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 : 28793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28793 -388.64813 -388.64813 -171.47026 -204.10505 -61.831138 -248.4746 -388.64813 0 28800 -388.64873 -388.64873 -17.166831 -19.976286 -17.146277 -14.377929 -388.64873 0 28900 -388.6493 -388.6493 -17.661686 -3.2737886 -21.580142 -28.131129 -388.6493 0 29000 -388.64931 -388.64931 -0.15324223 -0.32303397 -0.10287859 -0.033814139 -388.64931 0 29100 -388.64931 -388.64931 -0.020581353 -0.022398537 -0.055169977 0.015824455 -388.64931 0 29145 -388.64931 -388.64931 0.013955051 -0.074046356 0.067069627 0.048841882 -388.64931 0 Loop time of 0.261389 on 1 procs for 352 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648133905 -388.649314329 -388.649314329 Force two-norm initial, final = 0.398738 0.000136869 Force max component initial, final = 0.298402 8.89015e-05 Final line search alpha, max atom move = 1 8.89015e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20154 | 0.20154 | 0.20154 | 0.0 | 77.10 Neigh | 0.021377 | 0.021377 | 0.021377 | 0.0 | 8.18 Comm | 0.0095506 | 0.0095506 | 0.0095506 | 0.0 | 3.65 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.13 Other | | 0.0285 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 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 : 29145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29145 -388.61962 -388.61962 -264.23926 -350.39277 -77.867904 -364.45711 -388.61962 0 29200 -388.62262 -388.62262 -167.56738 -66.992292 -229.59191 -206.11794 -388.62262 0 29300 -388.62298 -388.62298 12.333299 -0.081289298 32.391299 4.6898887 -388.62298 0 29400 -388.62299 -388.62299 1.3579768 2.1832671 3.2257628 -1.3350996 -388.62299 0 29500 -388.623 -388.623 -0.048260986 -0.064914443 -0.078415867 -0.0014526492 -388.623 0 29600 -388.623 -388.623 0.058457672 0.066610919 0.068295659 0.040466437 -388.623 0 29700 -388.623 -388.623 0.067051754 0.14866141 0.065280422 -0.012786573 -388.623 0 29800 -388.623 -388.623 0.092769914 0.027742731 0.093894074 0.15667294 -388.623 0 29900 -388.623 -388.623 -0.0069711042 -0.0046453416 -0.012426902 -0.0038410694 -388.623 0 30000 -388.623 -388.623 0.0073452829 0.015837361 0.0087499984 -0.0025515105 -388.623 0 30100 -388.623 -388.623 -0.00075884028 -0.0010018964 -0.00096320745 -0.00031141698 -388.623 0 30181 -388.623 -388.623 6.1771782e-05 2.9421248e-06 2.0444468e-06 0.00018032878 -388.623 0 Loop time of 1.47995 on 1 procs for 1036 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 = -388.619624429 -388.622995978 -388.622995978 Force two-norm initial, final = 0.621912 3.35154e-07 Force max component initial, final = 0.437501 2.16416e-07 Final line search alpha, max atom move = 1 2.16416e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 81.08 Neigh | 0.12633 | 0.12633 | 0.12633 | 0.0 | 8.54 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 2.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.07 Other | | 0.112 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14087 Ave neighs/atom = 121.44 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30181 -388.60046 -388.60046 -346.38626 -481.39493 -80.956534 -476.80732 -388.60046 0 30200 -388.60467 -388.60467 8.5729804 4.8716451 61.119336 -40.27204 -388.60467 0 30300 -388.60683 -388.60683 -44.153781 -40.918585 -50.964133 -40.578625 -388.60683 0 30400 -388.61246 -388.61246 -28.206173 -32.598949 -25.348834 -26.670736 -388.61246 0 30500 -388.61275 -388.61275 -6.2285881 -13.667149 -13.501442 8.4828265 -388.61275 0 30600 -388.61277 -388.61277 -0.51086451 -0.41374587 -0.68430487 -0.43454279 -388.61277 0 30700 -388.61277 -388.61277 -0.11825944 0.41165191 -0.33729254 -0.42913768 -388.61277 0 30800 -388.61277 -388.61277 -0.0026223536 0.0053724648 -0.020824233 0.007584708 -388.61277 0 30900 -388.61277 -388.61277 -0.0047988168 -0.0044027422 -0.0047673932 -0.0052263151 -388.61277 0 31000 -388.61277 -388.61277 1.1369515e-06 -1.1061261e-05 -2.7797331e-05 4.2269447e-05 -388.61277 0 31100 -388.61277 -388.61277 2.7124909e-08 2.7670528e-08 4.248183e-09 4.9456015e-08 -388.61277 0 31182 -388.61277 -388.61277 8.2511416e-08 8.469771e-08 6.6455948e-08 9.638059e-08 -388.61277 0 Loop time of 0.896352 on 1 procs for 1001 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 = -388.600456355 -388.612772616 -388.612772616 Force two-norm initial, final = 0.829417 1.75205e-10 Force max component initial, final = 0.5774 1.15638e-10 Final line search alpha, max atom move = 1 1.15638e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64722 | 0.64722 | 0.64722 | 0.0 | 72.21 Neigh | 0.066741 | 0.066741 | 0.066741 | 0.0 | 7.45 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 3.08 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.11 Other | | 0.1535 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14207 ave 14207 max 14207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14207 Ave neighs/atom = 122.474 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31182 -388.63587 -388.63587 -489.83576 -405.94333 -281.59169 -781.97224 -388.63587 0 31200 -388.64784 -388.64784 -32.517439 -332.97109 355.98285 -120.56408 -388.64784 0 31300 -388.65425 -388.65425 -28.389583 -22.338986 -11.355716 -51.474048 -388.65425 0 31400 -388.65457 -388.65457 -1.7660771 -5.2411474 -1.1668154 1.1097316 -388.65457 0 31500 -388.65461 -388.65461 1.3723296 0.88843531 1.651446 1.5771077 -388.65461 0 31600 -388.65461 -388.65461 0.2026306 0.48329853 0.77124008 -0.64664681 -388.65461 0 31700 -388.65461 -388.65461 0.01584211 0.01831927 0.051692174 -0.022485114 -388.65461 0 31800 -388.65461 -388.65461 0.00073891792 0.0030753671 -0.011828209 0.010969596 -388.65461 0 31824 -388.65461 -388.65461 0.0054624921 0.0034004475 0.005471959 0.0075150699 -388.65461 0 Loop time of 0.872305 on 1 procs for 642 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635874774 -388.654610871 -388.654610871 Force two-norm initial, final = 1.12947 1.19378e-05 Force max component initial, final = 0.9351 8.98648e-06 Final line search alpha, max atom move = 1 8.98648e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67314 | 0.67314 | 0.67314 | 0.0 | 77.17 Neigh | 0.062047 | 0.062047 | 0.062047 | 0.0 | 7.11 Comm | 0.034977 | 0.034977 | 0.034977 | 0.0 | 4.01 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.07 Other | | 0.1014 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 151 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31824 -388.71054 -388.71054 -485.03188 -408.83174 -218.75678 -827.50711 -388.71054 0 31900 -388.72497 -388.72497 -27.468343 -33.777327 -20.126097 -28.501606 -388.72497 0 32000 -388.72558 -388.72558 8.556345 2.4712581 16.983175 6.2146018 -388.72558 0 32100 -388.72559 -388.72559 0.79225743 0.15506166 1.8479776 0.37373299 -388.72559 0 32200 -388.7256 -388.7256 -1.0177796 -0.65102322 -1.4461515 -0.95616414 -388.7256 0 32300 -388.7256 -388.7256 0.013412479 0.011316327 0.0091793063 0.019741803 -388.7256 0 32398 -388.7256 -388.7256 0.0048155759 -0.0069053551 0.0064955963 0.014856487 -388.7256 0 Loop time of 0.725665 on 1 procs for 574 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 = -388.710540248 -388.725595858 -388.725595858 Force two-norm initial, final = 1.16155 2.46213e-05 Force max component initial, final = 0.988026 1.77397e-05 Final line search alpha, max atom move = 1 1.77397e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56652 | 0.56652 | 0.56652 | 0.0 | 78.07 Neigh | 0.052794 | 0.052794 | 0.052794 | 0.0 | 7.28 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.32 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.08877 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 135 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32398 -388.80951 -388.80951 -350.82369 -298.58866 -151.93452 -601.94791 -388.80951 0 32400 -388.80984 -388.80984 -52.260809 -93.83211 -171.28851 108.3382 -388.80984 0 32500 -388.81996 -388.81996 6.0645501 15.077747 26.319598 -23.203695 -388.81996 0 32600 -388.82007 -388.82007 -0.489163 -0.52769921 -0.86272748 -0.077062322 -388.82007 0 32700 -388.82008 -388.82008 -0.011203731 -0.1272871 -0.059334038 0.15300994 -388.82008 0 32800 -388.82008 -388.82008 -0.1779867 -0.21514988 -0.10494941 -0.21386082 -388.82008 0 32900 -388.82008 -388.82008 -0.0019154381 -0.0012708696 -0.0031634245 -0.0013120201 -388.82008 0 33000 -388.82008 -388.82008 -3.2452002e-05 -4.0920499e-05 -3.1260391e-05 -2.5175115e-05 -388.82008 0 33100 -388.82008 -388.82008 -1.5500443e-06 -4.1514465e-06 3.3837927e-06 -3.8824791e-06 -388.82008 0 33200 -388.82008 -388.82008 -8.8386083e-07 -1.0603621e-06 -9.9729291e-07 -5.9392747e-07 -388.82008 0 33221 -388.82008 -388.82008 9.7176221e-09 2.7119556e-08 -8.1957515e-09 1.0229061e-08 -388.82008 0 Loop time of 1.29258 on 1 procs for 823 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 = -388.809512227 -388.8200798 -388.8200798 Force two-norm initial, final = 0.861263 7.61938e-11 Force max component initial, final = 0.717818 3.23117e-11 Final line search alpha, max atom move = 1 3.23117e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 79.42 Neigh | 0.099938 | 0.099938 | 0.099938 | 0.0 | 7.73 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 1.84 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.07 Other | | 0.1412 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33221 -388.91764 -388.91764 -329.44136 -195.55917 -88.15393 -704.61097 -388.91764 0 33300 -388.93008 -388.93008 -3.4645659 -7.1290407 -5.0185762 1.7539193 -388.93008 0 33400 -388.93038 -388.93038 -0.092623047 -0.050856108 -0.16370646 -0.063306576 -388.93038 0 33500 -388.93039 -388.93039 0.24046416 -0.12234263 0.67811301 0.1656221 -388.93039 0 33600 -388.93039 -388.93039 1.1242174 0.8729431 0.7191136 1.7805954 -388.93039 0 33700 -388.93039 -388.93039 0.27454711 0.18421037 0.079012016 0.56041895 -388.93039 0 33800 -388.93039 -388.93039 0.057092994 -0.037687726 0.11203894 0.096927764 -388.93039 0 33900 -388.93039 -388.93039 0.2840614 0.063471202 0.3576122 0.4311008 -388.93039 0 34000 -388.93039 -388.93039 0.0061596395 0.0029674111 0.020507878 -0.0049963711 -388.93039 0 34100 -388.93039 -388.93039 9.3755177e-06 0.00018794392 -9.2407134e-05 -6.7410234e-05 -388.93039 0 34200 -388.93039 -388.93039 2.3425994e-06 2.8249327e-06 2.0873605e-06 2.1155049e-06 -388.93039 0 34300 -388.93039 -388.93039 1.0482189e-07 1.0952151e-07 9.4553355e-08 1.103908e-07 -388.93039 0 34395 -388.93039 -388.93039 -6.185559e-09 -4.7291129e-09 -6.1604675e-09 -7.6670964e-09 -388.93039 0 Loop time of 1.0202 on 1 procs for 1174 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 = -388.917641347 -388.930388309 -388.930388309 Force two-norm initial, final = 0.917365 1.82472e-11 Force max component initial, final = 0.839529 9.13879e-12 Final line search alpha, max atom move = 1 9.13879e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78362 | 0.78362 | 0.78362 | 0.0 | 76.81 Neigh | 0.094368 | 0.094368 | 0.094368 | 0.0 | 9.25 Comm | 0.02859 | 0.02859 | 0.02859 | 0.0 | 2.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.11 Other | | 0.1123 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 141 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34395 -389.04425 -389.04425 -410.24934 -257.07547 -128.44895 -845.22359 -389.04425 0 34400 -389.05083 -389.05083 -28.712613 -192.11927 -589.57369 695.55512 -389.05083 0 34500 -389.0571 -389.0571 65.674685 76.164278 73.432472 47.427304 -389.0571 0 34600 -389.05726 -389.05726 -0.098951162 0.071525174 -0.32337107 -0.045007587 -389.05726 0 34700 -389.05727 -389.05727 -0.0033537645 -0.0093813871 0.0019379658 -0.0026178722 -389.05727 0 34800 -389.05727 -389.05727 -0.042486913 -0.038477756 -0.050595557 -0.038387425 -389.05727 0 34900 -389.05727 -389.05727 -2.2419175e-05 -0.00014393043 9.7854319e-05 -2.1181417e-05 -389.05727 0 35000 -389.05727 -389.05727 -3.0596205e-08 -2.7255643e-08 3.5213724e-09 -6.8054345e-08 -389.05727 0 35100 -389.05727 -389.05727 -6.5970916e-09 -3.1987175e-08 8.5968629e-09 3.5990374e-09 -389.05727 0 35200 -389.05727 -389.05727 -6.2185036e-09 -1.9691988e-09 -1.1198018e-08 -5.488294e-09 -389.05727 0 35233 -389.05727 -389.05727 -1.4844471e-09 7.0206239e-09 -1.1215138e-08 -2.5882713e-10 -389.05727 0 Loop time of 1.04266 on 1 procs for 838 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 = -389.044253553 -389.057267147 -389.057267147 Force two-norm initial, final = 1.10602 1.58225e-11 Force max component initial, final = 1.00606 1.33359e-11 Final line search alpha, max atom move = 1 1.33359e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81731 | 0.81731 | 0.81731 | 0.0 | 78.39 Neigh | 0.052405 | 0.052405 | 0.052405 | 0.0 | 5.03 Comm | 0.036721 | 0.036721 | 0.036721 | 0.0 | 3.52 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.09 Other | | 0.1352 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 134 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 : 35233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35233 -389.18616 -389.18616 -370.49515 -217.58454 -126.70129 -767.19961 -389.18616 0 35300 -389.19584 -389.19584 22.279126 25.934911 20.855037 20.047429 -389.19584 0 35400 -389.19608 -389.19608 -0.67647068 1.9109022 -4.3445245 0.40421023 -389.19608 0 35500 -389.19608 -389.19608 1.4228272 4.029291 -3.0108464 3.2500369 -389.19608 0 35600 -389.19609 -389.19609 -0.25302331 -0.40850731 -0.33088746 -0.019675177 -389.19609 0 35700 -389.19609 -389.19609 0.087599018 0.040984792 0.2864252 -0.064612943 -389.19609 0 35800 -389.19609 -389.19609 -0.0089235738 -0.015071313 0.014593301 -0.02629271 -389.19609 0 35900 -389.19609 -389.19609 -0.00066842488 -0.00032042677 -0.00072500368 -0.0009598442 -389.19609 0 36000 -389.19609 -389.19609 -1.6361703e-07 3.8180144e-06 -6.0297437e-07 -3.7058911e-06 -389.19609 0 36100 -389.19609 -389.19609 -1.0277114e-07 -7.2436604e-08 -4.7988817e-08 -1.8788799e-07 -389.19609 0 36172 -389.19609 -389.19609 -1.6859989e-09 -3.69462e-09 -1.0552049e-09 -3.0817196e-10 -389.19609 0 Loop time of 0.912794 on 1 procs for 939 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 = -389.186159755 -389.196087486 -389.196087486 Force two-norm initial, final = 1.00962 1.27576e-11 Force max component initial, final = 0.912328 4.38994e-12 Final line search alpha, max atom move = 1 4.38994e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71986 | 0.71986 | 0.71986 | 0.0 | 78.86 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 4.14 Comm | 0.040443 | 0.040443 | 0.040443 | 0.0 | 4.43 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.11 Other | | 0.1135 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 110 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 : 36172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36172 -389.32481 -389.32481 -238.33138 -41.817764 -47.709994 -625.46639 -389.32481 0 36200 -389.33123 -389.33123 -6.8327032 -2.6024678 -6.7074267 -11.188215 -389.33123 0 36300 -389.33182 -389.33182 -3.6796638 -2.01378 -3.6354938 -5.3897175 -389.33182 0 36400 -389.33183 -389.33183 -0.22188828 0.3246976 -0.11697374 -0.87338869 -389.33183 0 36500 -389.33183 -389.33183 -0.009010685 -0.001020132 -0.025903932 -0.000107991 -389.33183 0 36600 -389.33183 -389.33183 2.2648551e-05 -0.0011142823 0.0010400162 0.0001422117 -389.33183 0 36700 -389.33183 -389.33183 2.6430056e-06 1.6383205e-06 3.6018038e-06 2.6888926e-06 -389.33183 0 36800 -389.33183 -389.33183 6.4645294e-06 6.7726776e-06 6.1893157e-06 6.4315948e-06 -389.33183 0 36890 -389.33183 -389.33183 -1.1557149e-08 -2.5304179e-08 6.7438703e-09 -1.6111138e-08 -389.33183 0 Loop time of 0.620292 on 1 procs for 718 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 = -389.324811609 -389.331831651 -389.331831651 Force two-norm initial, final = 0.796574 4.56064e-11 Force max component initial, final = 0.743283 3.00494e-11 Final line search alpha, max atom move = 1 3.00494e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49497 | 0.49497 | 0.49497 | 0.0 | 79.80 Neigh | 0.037201 | 0.037201 | 0.037201 | 0.0 | 6.00 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 3.09 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.12 Other | | 0.06811 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36890 -389.44779 -389.44779 -130.59955 86.031288 -3.7046714 -474.12527 -389.44779 0 36900 -389.45157 -389.45157 -98.554079 62.530358 40.566122 -398.75872 -389.45157 0 37000 -389.45245 -389.45245 2.1942022 -2.8704716 6.6651614 2.7879168 -389.45245 0 37100 -389.45247 -389.45247 0.57212565 0.69440573 -0.43142004 1.4533913 -389.45247 0 37200 -389.45247 -389.45247 -0.95905797 -0.75114337 -0.88603118 -1.2399994 -389.45247 0 37300 -389.45247 -389.45247 0.010638787 0.01545892 0.035765148 -0.019307707 -389.45247 0 37400 -389.45247 -389.45247 0.077214861 0.060266332 0.076875744 0.094502506 -389.45247 0 37462 -389.45247 -389.45247 0.059214597 0.039131239 0.069557839 0.068954712 -389.45247 0 Loop time of 0.842322 on 1 procs for 572 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 = -389.447788741 -389.452467969 -389.452467969 Force two-norm initial, final = 0.616229 0.00012862 Force max component initial, final = 0.563189 8.26034e-05 Final line search alpha, max atom move = 1 8.26034e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6005 | 0.6005 | 0.6005 | 0.0 | 71.29 Neigh | 0.049255 | 0.049255 | 0.049255 | 0.0 | 5.85 Comm | 0.04792 | 0.04792 | 0.04792 | 0.0 | 5.69 Output | 0.016303 | 0.016303 | 0.016303 | 0.0 | 1.94 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.08 Other | | 0.1277 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 99 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 : 37462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37462 -389.54593 -389.54593 -104.3868 95.158115 16.205208 -424.52372 -389.54593 0 37500 -389.54862 -389.54862 37.201883 21.880065 27.359837 62.365748 -389.54862 0 37600 -389.5487 -389.5487 -0.86398942 -0.83189282 -0.70333235 -1.0567431 -389.5487 0 37700 -389.5487 -389.5487 -0.56599544 -0.50458697 -0.13373429 -1.059665 -389.5487 0 37800 -389.5487 -389.5487 -0.012080601 -0.011817579 -0.0079656482 -0.016458577 -389.5487 0 37900 -389.5487 -389.5487 -0.0095985636 -0.039612522 0.048457546 -0.037640714 -389.5487 0 38000 -389.5487 -389.5487 -0.0027738281 -0.0033015052 -0.0023699606 -0.0026500186 -389.5487 0 38024 -389.5487 -389.5487 -0.00078328359 -0.0059270847 0.00036128587 0.0032159481 -389.5487 0 Loop time of 0.525499 on 1 procs for 562 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 = -389.545930677 -389.548703449 -389.548703449 Force two-norm initial, final = 0.546291 8.30462e-06 Force max component initial, final = 0.504133 7.03532e-06 Final line search alpha, max atom move = 1 7.03532e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40357 | 0.40357 | 0.40357 | 0.0 | 76.80 Neigh | 0.03514 | 0.03514 | 0.03514 | 0.0 | 6.69 Comm | 0.02733 | 0.02733 | 0.02733 | 0.0 | 5.20 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.11 Other | | 0.05876 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 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 : 38024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38024 -389.61192 -389.61192 -117.16582 6.2802321 32.568228 -390.34593 -389.61192 0 38100 -389.61353 -389.61353 -14.980672 -13.130565 -28.522422 -3.2890302 -389.61353 0 38200 -389.61355 -389.61355 -0.81681687 -0.44490038 -1.0701688 -0.93538143 -389.61355 0 38300 -389.61355 -389.61355 -0.32509231 0.28598667 -0.21358527 -1.0476783 -389.61355 0 38400 -389.61355 -389.61355 -0.46953434 -0.84458633 -0.38630878 -0.17770791 -389.61355 0 38500 -389.61355 -389.61355 -0.026666012 -0.021320373 -0.07273143 0.014053766 -389.61355 0 38600 -389.61355 -389.61355 -0.026970274 -0.04373635 -0.01393337 -0.023241104 -389.61355 0 38641 -389.61355 -389.61355 0.011117286 -0.0083524807 0.014815434 0.026888904 -389.61355 0 Loop time of 0.706399 on 1 procs for 617 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 = -389.61191894 -389.613553201 -389.613553201 Force two-norm initial, final = 0.479389 4.65403e-05 Force max component initial, final = 0.463482 3.19355e-05 Final line search alpha, max atom move = 1 3.19355e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55314 | 0.55314 | 0.55314 | 0.0 | 78.30 Neigh | 0.0234 | 0.0234 | 0.0234 | 0.0 | 3.31 Comm | 0.028259 | 0.028259 | 0.028259 | 0.0 | 4.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.024609 | 0.024609 | 0.024609 | 0.0 | 3.48 Other | | 0.07687 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 38641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38641 -389.64802 -389.64802 -57.591614 -46.416328 42.397707 -168.75622 -389.64802 0 38700 -389.64829 -389.64829 -2.2639374 -0.38063656 -3.3070198 -3.1041558 -389.64829 0 38800 -389.6483 -389.6483 3.2151794 3.2540572 3.3398289 3.051652 -389.6483 0 38900 -389.6483 -389.6483 0.087183862 -0.20974141 0.60670981 -0.13541681 -389.6483 0 39000 -389.6483 -389.6483 0.0002637312 -0.0011466256 0.0023064336 -0.00036861446 -389.6483 0 39100 -389.6483 -389.6483 -0.0017963216 -0.0021218849 -0.0015203283 -0.0017467515 -389.6483 0 39200 -389.6483 -389.6483 8.9700815e-05 8.5546994e-05 9.6053849e-05 8.7501604e-05 -389.6483 0 39270 -389.6483 -389.6483 -5.8603173e-06 -2.8373207e-05 1.2137325e-05 -1.3450699e-06 -389.6483 0 Loop time of 0.63573 on 1 procs for 629 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 = -389.648015701 -389.648297564 -389.648297564 Force two-norm initial, final = 0.218672 5.46376e-08 Force max component initial, final = 0.200342 3.36813e-08 Final line search alpha, max atom move = 1 3.36813e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51989 | 0.51989 | 0.51989 | 0.0 | 81.78 Neigh | 0.019103 | 0.019103 | 0.019103 | 0.0 | 3.00 Comm | 0.017334 | 0.017334 | 0.017334 | 0.0 | 2.73 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.07854 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 48 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 : 39270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39270 -389.65794 -389.65794 -11.707501 -55.979353 58.851589 -37.99474 -389.65794 0 39300 -389.65796 -389.65796 0.67690343 0.47049003 0.90566964 0.65455063 -389.65796 0 39400 -389.65796 -389.65796 0.22696021 0.28555724 0.15092732 0.24439607 -389.65796 0 39500 -389.65796 -389.65796 0.0041772937 0.00096049528 0.011339731 0.0002316554 -389.65796 0 39600 -389.65796 -389.65796 0.0026520044 0.017664044 -0.0001261788 -0.0095818519 -389.65796 0 39700 -389.65796 -389.65796 3.4665359e-05 2.1253071e-05 2.9000836e-05 5.3742171e-05 -389.65796 0 39800 -389.65796 -389.65796 -2.5857818e-07 -2.5827638e-07 1.5945318e-07 -6.7691134e-07 -389.65796 0 39900 -389.65796 -389.65796 -2.5722492e-08 -2.830109e-08 -2.67924e-08 -2.2073988e-08 -389.65796 0 40000 -389.65796 -389.65796 -3.2120197e-09 -2.8090261e-09 -5.2746704e-09 -1.5523625e-09 -389.65796 0 40039 -389.65796 -389.65796 -1.2219918e-09 -1.6694643e-09 2.3000648e-10 -2.2265175e-09 -389.65796 0 Loop time of 0.93386 on 1 procs for 769 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 = -389.657942909 -389.65796081 -389.65796081 Force two-norm initial, final = 0.106829 3.67808e-12 Force max component initial, final = 0.0698615 2.64312e-12 Final line search alpha, max atom move = 1 2.64312e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80061 | 0.80061 | 0.80061 | 0.0 | 85.73 Neigh | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 0.27 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 2.06 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.1104 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40039 -389.65443 -389.65443 3.5329148 1.2720081 -3.9003777 13.227114 -389.65443 0 40100 -389.65443 -389.65443 0.066459732 0.21345645 -0.33642782 0.32235056 -389.65443 0 40175 -389.65443 -389.65443 -0.0078971146 -0.0078802847 -0.0078282263 -0.0079828329 -389.65443 0 Loop time of 0.208929 on 1 procs for 136 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 = -389.65442923 -389.654430639 -389.654430639 Force two-norm initial, final = 0.0167044 2.57111e-05 Force max component initial, final = 0.0157014 9.47601e-06 Final line search alpha, max atom move = 1 9.47601e-06 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17562 | 0.17562 | 0.17562 | 0.0 | 84.06 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 8.18 Comm | 0.0036161 | 0.0036161 | 0.0036161 | 0.0 | 1.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.08 Other | | 0.01241 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 40175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40175 -389.64307 -389.64307 12.498656 -76.376492 69.676427 44.196032 -389.64307 0 40200 -389.64309 -389.64309 -1.8812267 -2.0224775 -1.6158683 -2.0053343 -389.64309 0 40300 -389.64309 -389.64309 0.25695645 0.23304592 0.22760225 0.31022117 -389.64309 0 40400 -389.64309 -389.64309 -0.21033321 -0.25671489 -0.2043697 -0.16991505 -389.64309 0 40500 -389.64309 -389.64309 0.17546113 0.11506874 0.1810173 0.23029734 -389.64309 0 40600 -389.64309 -389.64309 0.0012520931 -0.007359339 0.0013374244 0.0097781939 -389.64309 0 40643 -389.64309 -389.64309 0.017499492 0.0065691041 0.020696191 0.02523318 -389.64309 0 Loop time of 0.657292 on 1 procs for 468 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 = -389.64306767 -389.643092502 -389.643092502 Force two-norm initial, final = 0.133845 3.99351e-05 Force max component initial, final = 0.0906639 2.99525e-05 Final line search alpha, max atom move = 1 2.99525e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56084 | 0.56084 | 0.56084 | 0.0 | 85.33 Neigh | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.21 Comm | 0.027004 | 0.027004 | 0.027004 | 0.0 | 4.11 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.07 Other | | 0.06747 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 40643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40643 -389.61886 -389.61886 13.626231 -113.597 62.71938 91.756318 -389.61886 0 40700 -389.61893 -389.61893 -0.05749715 -0.090135246 -0.49125224 0.40889604 -389.61893 0 40800 -389.61893 -389.61893 0.22373787 0.18527398 0.25692475 0.22901489 -389.61893 0 40900 -389.61893 -389.61893 0.40531694 0.58636516 0.31306162 0.31652403 -389.61893 0 41000 -389.61893 -389.61893 0.068845339 0.0029832833 0.27912674 -0.075574009 -389.61893 0 41077 -389.61893 -389.61893 -0.044949633 -0.044588543 -0.044302388 -0.045957967 -389.61893 0 Loop time of 0.484334 on 1 procs for 434 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 = -389.618855782 -389.61892969 -389.61892969 Force two-norm initial, final = 0.189506 0.000107955 Force max component initial, final = 0.134849 5.45509e-05 Final line search alpha, max atom move = 1 5.45509e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36767 | 0.36767 | 0.36767 | 0.0 | 75.91 Neigh | 0.0029128 | 0.0029128 | 0.0029128 | 0.0 | 0.60 Comm | 0.049151 | 0.049151 | 0.049151 | 0.0 | 10.15 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.020452 | 0.020452 | 0.020452 | 0.0 | 4.22 Other | | 0.04408 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 41077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41077 -389.58803 -389.58803 -11.583018 -199.57362 42.588185 122.23638 -389.58803 0 41100 -389.58815 -389.58815 2.9055677 5.0842445 6.600632 -2.9681733 -389.58815 0 41200 -389.58816 -389.58816 0.71406828 1.2087525 0.81336839 0.12008393 -389.58816 0 41300 -389.58816 -389.58816 -0.0050372878 -0.16313425 -0.079298803 0.22732119 -389.58816 0 41400 -389.58816 -389.58816 -0.26776004 -0.13187631 -0.31195614 -0.35944768 -389.58816 0 41473 -389.58816 -389.58816 -0.0011430001 0.001612395 -0.0017100938 -0.0033313016 -389.58816 0 Loop time of 0.285904 on 1 procs for 396 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 = -389.588031096 -389.588158543 -389.588158543 Force two-norm initial, final = 0.283168 2.39277e-05 Force max component initial, final = 0.236916 4.50001e-06 Final line search alpha, max atom move = 1 4.50001e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23875 | 0.23875 | 0.23875 | 0.0 | 83.51 Neigh | 0.0051627 | 0.0051627 | 0.0051627 | 0.0 | 1.81 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 5.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.13 Other | | 0.02514 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 41473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41473 -389.55508 -389.55508 -32.066641 -240.60266 5.0318145 139.37092 -389.55508 0 41500 -389.55522 -389.55522 -3.0587603 -6.9830137 0.012565856 -2.2058331 -389.55522 0 41600 -389.55523 -389.55523 -0.14157455 -0.0001882989 -2.3995339 1.9749985 -389.55523 0 41700 -389.55523 -389.55523 0.63362376 0.74809174 0.58178098 0.57099857 -389.55523 0 41800 -389.55523 -389.55523 0.0075237199 -0.017859912 0.011575453 0.028855619 -389.55523 0 41899 -389.55523 -389.55523 -0.00091140666 -0.0015056715 -0.00087043261 -0.00035811581 -389.55523 0 Loop time of 0.294954 on 1 procs for 426 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 = -389.555079558 -389.555232303 -389.555232303 Force two-norm initial, final = 0.330783 4.64323e-06 Force max component initial, final = 0.28562 1.78785e-06 Final line search alpha, max atom move = 1 1.78785e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25253 | 0.25253 | 0.25253 | 0.0 | 85.62 Neigh | 0.0039246 | 0.0039246 | 0.0039246 | 0.0 | 1.33 Comm | 0.0088987 | 0.0088987 | 0.0088987 | 0.0 | 3.02 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.02914 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 41899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41899 -389.5216 -389.5216 -22.248383 -188.39001 -37.408355 159.05321 -389.5216 0 41900 -389.52165 -389.52165 51.67973 35.633455 53.945392 65.460344 -389.52165 0 42000 -389.52176 -389.52176 -3.1749576 -5.5608502 -0.30949933 -3.6545232 -389.52176 0 42100 -389.52176 -389.52176 -1.6396184 -2.7305479 -0.36769572 -1.8206117 -389.52176 0 42200 -389.52176 -389.52176 -1.1225035 -1.4242967 -0.22052919 -1.7226848 -389.52176 0 42300 -389.52177 -389.52177 -0.0027589882 0.17315969 -0.10240307 -0.079033586 -389.52177 0 42400 -389.52177 -389.52177 -0.0012560407 0.018080882 0.043439992 -0.065288995 -389.52177 0 42500 -389.52177 -389.52177 0.0056471328 -0.026635907 -0.042273823 0.085851128 -389.52177 0 42600 -389.52177 -389.52177 0.006254964 0.040972577 -0.010428028 -0.011779657 -389.52177 0 42700 -389.52177 -389.52177 -0.0012619862 -0.00027533382 -0.0027398351 -0.00077078973 -389.52177 0 42771 -389.52177 -389.52177 0.0001031944 9.0168364e-05 0.00011752548 0.00010188934 -389.52177 0 Loop time of 0.696679 on 1 procs for 872 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 = -389.521604735 -389.521767994 -389.521767994 Force two-norm initial, final = 0.296886 2.18013e-07 Force max component initial, final = 0.223631 1.39514e-07 Final line search alpha, max atom move = 1 1.39514e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57079 | 0.57079 | 0.57079 | 0.0 | 81.93 Neigh | 0.01005 | 0.01005 | 0.01005 | 0.0 | 1.44 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 2.57 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.09702 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 30 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 : 42771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42771 -389.4914 -389.4914 23.945104 -9.6304995 -63.397461 144.86327 -389.4914 0 42800 -389.49152 -389.49152 -0.98254427 0.88536599 -2.6118894 -1.2211094 -389.49152 0 42900 -389.49155 -389.49155 -0.8872831 -0.56636335 1.0365753 -3.1320613 -389.49155 0 43000 -389.49155 -389.49155 1.0361784 0.98389662 0.81388443 1.3107543 -389.49155 0 43100 -389.49155 -389.49155 -0.054935815 -0.4169549 0.12012207 0.13202539 -389.49155 0 43200 -389.49155 -389.49155 -0.055651878 -0.085885072 -0.035683661 -0.045386901 -389.49155 0 43300 -389.49155 -389.49155 -0.0042526049 -0.0054150269 0.0032185721 -0.01056136 -389.49155 0 43400 -389.49155 -389.49155 0.01562031 0.0098798681 0.007901694 0.029079369 -389.49155 0 43466 -389.49155 -389.49155 -0.010069005 -0.0053583582 -0.011308944 -0.013539713 -389.49155 0 Loop time of 0.478163 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 = -389.4913989 -389.491553394 -389.491553394 Force two-norm initial, final = 0.189579 2.22223e-05 Force max component initial, final = 0.171959 1.607e-05 Final line search alpha, max atom move = 1 1.607e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39451 | 0.39451 | 0.39451 | 0.0 | 82.51 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.84 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.48 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.16 Other | | 0.05256 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 43466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43466 -389.47016 -389.47016 97.14522 218.37561 -57.350383 130.41044 -389.47016 0 43500 -389.47033 -389.47033 0.25115488 2.4966567 -2.6736282 0.93043608 -389.47033 0 43600 -389.47034 -389.47034 -1.3797579 -2.2532191 -0.54124399 -1.3448106 -389.47034 0 43700 -389.47034 -389.47034 -0.55926429 -1.6017199 0.15059194 -0.2266649 -389.47034 0 43800 -389.47034 -389.47034 -1.1260293 -1.4765746 -1.2052671 -0.6962463 -389.47034 0 43900 -389.47034 -389.47034 -0.10368903 -0.072215715 -0.21928589 -0.019565487 -389.47034 0 44000 -389.47034 -389.47034 -0.088870525 -0.12065548 -0.017420499 -0.1285356 -389.47034 0 44100 -389.47034 -389.47034 -0.066809977 -0.14494806 -0.03568521 -0.01979666 -389.47034 0 44200 -389.47034 -389.47034 0.016388746 0.013851567 0.026044047 0.0092706227 -389.47034 0 44300 -389.47034 -389.47034 -6.619465e-05 -0.00092423266 0.00010383331 0.0006218154 -389.47034 0 44400 -389.47034 -389.47034 -1.3596735e-06 3.1410985e-06 5.1243304e-06 -1.234445e-05 -389.47034 0 44500 -389.47034 -389.47034 -1.1160491e-08 -4.8920386e-08 2.0994517e-08 -5.5556034e-09 -389.47034 0 44527 -389.47034 -389.47034 -5.2532128e-09 -6.0871179e-09 -2.9292359e-09 -6.7432846e-09 -389.47034 0 Loop time of 0.79371 on 1 procs for 1061 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 = -389.470160757 -389.470341962 -389.470341962 Force two-norm initial, final = 0.310806 1.16824e-11 Force max component initial, final = 0.259235 8.00528e-12 Final line search alpha, max atom move = 1 8.00528e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68822 | 0.68822 | 0.68822 | 0.0 | 86.71 Neigh | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 0.39 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 2.81 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.13 Other | | 0.07885 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 44527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44527 -389.45558 -389.45558 4.3311274 -34.786219 -42.478467 90.258068 -389.45558 0 44600 -389.45563 -389.45563 -0.38976323 -0.14256719 -0.5469973 -0.4797252 -389.45563 0 44700 -389.45563 -389.45563 -0.41193058 -0.73247649 -0.19198884 -0.31132641 -389.45563 0 44800 -389.45563 -389.45563 -0.30635857 -0.38975941 -0.089825194 -0.43949112 -389.45563 0 44900 -389.45563 -389.45563 -0.035639872 -0.069150803 -0.045437117 0.0076683037 -389.45563 0 45000 -389.45563 -389.45563 0.01363987 0.0097981534 -0.015176806 0.046298263 -389.45563 0 45100 -389.45563 -389.45563 -0.00016996786 -0.00016718749 -2.6164909e-05 -0.00031655118 -389.45563 0 45200 -389.45563 -389.45563 1.7766958e-06 3.4501919e-06 7.415785e-06 -5.5358894e-06 -389.45563 0 45300 -389.45563 -389.45563 -4.8889235e-08 -1.1038598e-07 4.9965331e-08 -8.6247059e-08 -389.45563 0 45340 -389.45563 -389.45563 2.1596485e-08 3.7433528e-08 1.6414855e-09 2.5714441e-08 -389.45563 0 Loop time of 1.01116 on 1 procs for 813 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 = -389.455583685 -389.455633034 -389.455633034 Force two-norm initial, final = 0.1259 7.25802e-11 Force max component initial, final = 0.107161 4.44464e-11 Final line search alpha, max atom move = 1 4.44464e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82429 | 0.82429 | 0.82429 | 0.0 | 81.52 Neigh | 0.006201 | 0.006201 | 0.006201 | 0.0 | 0.61 Comm | 0.034637 | 0.034637 | 0.034637 | 0.0 | 3.43 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.08 Other | | 0.145 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 45340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45340 -389.44024 -389.44024 56.805115 38.838267 1.2740054 130.30307 -389.44024 0 45400 -389.44034 -389.44034 -1.3293424 -0.82276589 -2.1985525 -0.96670896 -389.44034 0 45500 -389.44035 -389.44035 0.28582343 0.52165387 0.1028939 0.23292252 -389.44035 0 45600 -389.44035 -389.44035 -0.39189815 -0.28132427 -0.6185341 -0.27583607 -389.44035 0 45700 -389.44035 -389.44035 -0.081903891 -0.13002454 -0.16178729 0.046100157 -389.44035 0 45800 -389.44035 -389.44035 0.0017266734 0.0024514614 0.029797955 -0.027069396 -389.44035 0 45900 -389.44035 -389.44035 -0.00097698633 -0.014564644 0.0078118343 0.0038218506 -389.44035 0 46000 -389.44035 -389.44035 -0.004241884 0.00062661434 -0.020662742 0.0073104755 -389.44035 0 46040 -389.44035 -389.44035 -0.0056649042 -0.0072842794 -0.0074453892 -0.0022650439 -389.44035 0 Loop time of 0.934841 on 1 procs for 700 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 = -389.440243897 -389.440346997 -389.440346997 Force two-norm initial, final = 0.162584 1.36462e-05 Force max component initial, final = 0.154708 8.84125e-06 Final line search alpha, max atom move = 1 8.84125e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82845 | 0.82845 | 0.82845 | 0.0 | 88.62 Neigh | 0.03718 | 0.03718 | 0.03718 | 0.0 | 3.98 Comm | 0.016228 | 0.016228 | 0.016228 | 0.0 | 1.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.0521 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 46040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46040 -389.42953 -389.42953 -37.036004 -215.96905 16.049065 88.811973 -389.42953 0 46100 -389.42961 -389.42961 1.5258676 3.4660758 3.2132111 -2.101684 -389.42961 0 46200 -389.42961 -389.42961 0.14785334 0.12889562 0.30753551 0.0071288913 -389.42961 0 46300 -389.42961 -389.42961 0.041896577 0.07157149 -0.0080578753 0.062176115 -389.42961 0 46400 -389.42961 -389.42961 -0.21665387 -0.38585662 -0.35650478 0.092399788 -389.42961 0 46500 -389.42961 -389.42961 2.1330782e-05 9.6555867e-05 0.00020326394 -0.00023582746 -389.42961 0 46600 -389.42961 -389.42961 -1.4229738e-06 7.903748e-06 -3.7526146e-05 2.5353477e-05 -389.42961 0 46602 -389.42961 -389.42961 7.0488339e-06 8.3194739e-06 6.6567935e-06 6.1702344e-06 -389.42961 0 Loop time of 0.328603 on 1 procs for 562 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 = -389.42953052 -389.429610243 -389.429610243 Force two-norm initial, final = 0.278219 2.93686e-08 Force max component initial, final = 0.25644 9.8808e-09 Final line search alpha, max atom move = 1 9.8808e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27938 | 0.27938 | 0.27938 | 0.0 | 85.02 Neigh | 0.0047712 | 0.0047712 | 0.0047712 | 0.0 | 1.45 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 3.27 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.15 Other | | 0.03311 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 46602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46602 -389.42906 -389.42906 36.000392 -68.944908 51.441821 125.50426 -389.42906 0 46700 -389.42915 -389.42915 -0.4264084 0.26892128 -0.70575806 -0.84238843 -389.42915 0 46800 -389.42915 -389.42915 0.06123182 0.086651672 0.10802987 -0.010986087 -389.42915 0 46900 -389.42915 -389.42915 0.050903572 0.11677959 0.1564876 -0.12055648 -389.42915 0 46952 -389.42915 -389.42915 0.056516637 0.051292833 0.01765392 0.10060316 -389.42915 0 Loop time of 0.396619 on 1 procs for 350 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 = -389.429062396 -389.429151777 -389.429151777 Force two-norm initial, final = 0.181274 0.000154073 Force max component initial, final = 0.149018 0.000119441 Final line search alpha, max atom move = 1 0.000119441 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33552 | 0.33552 | 0.33552 | 0.0 | 84.59 Neigh | 0.011046 | 0.011046 | 0.011046 | 0.0 | 2.78 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 6.05 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.09 Other | | 0.02564 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 46952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46952 -389.4342 -389.4342 108.23494 124.17333 48.07017 152.46131 -389.4342 0 47000 -389.43436 -389.43436 1.5567821 8.5677023 -4.2783823 0.38102626 -389.43436 0 47100 -389.43439 -389.43439 -0.0010862321 0.23038382 -0.62069069 0.38704817 -389.43439 0 47200 -389.43439 -389.43439 -0.026453394 -0.021550748 -0.022841682 -0.034967753 -389.43439 0 47300 -389.43439 -389.43439 4.928794e-05 -8.4866914e-05 0.00051122977 -0.00027849904 -389.43439 0 47400 -389.43439 -389.43439 5.2911789e-07 -4.1573688e-05 -2.6962839e-05 7.0123881e-05 -389.43439 0 47500 -389.43439 -389.43439 1.5646058e-08 2.9694733e-08 8.9587687e-09 8.2846721e-09 -389.43439 0 47565 -389.43439 -389.43439 2.1135375e-10 1.9786612e-09 1.6217815e-09 -2.9663815e-09 -389.43439 0 Loop time of 0.435728 on 1 procs for 613 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 = -389.434201549 -389.43438835 -389.43438835 Force two-norm initial, final = 0.241302 1.62781e-11 Force max component initial, final = 0.181036 3.79578e-12 Final line search alpha, max atom move = 1 3.79578e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36017 | 0.36017 | 0.36017 | 0.0 | 82.66 Neigh | 0.016953 | 0.016953 | 0.016953 | 0.0 | 3.89 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 4.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.13 Other | | 0.04054 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 47565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47565 -389.44173 -389.44173 160.80048 223.25135 29.838592 229.3115 -389.44173 0 47600 -389.44214 -389.44214 30.388269 51.573293 36.028491 3.5630232 -389.44214 0 47700 -389.44224 -389.44224 0.020739642 0.11792524 -0.045562231 -0.010144086 -389.44224 0 47800 -389.44225 -389.44225 0.2324462 0.31131814 0.8856846 -0.49966414 -389.44225 0 47900 -389.44225 -389.44225 -0.0070591519 -0.00977706 -0.030241523 0.018841127 -389.44225 0 48000 -389.44225 -389.44225 0.0012632752 0.0013570731 0.001247907 0.0011848456 -389.44225 0 48100 -389.44225 -389.44225 1.1052511e-07 1.2340349e-05 -8.3449115e-06 -3.6638625e-06 -389.44225 0 48200 -389.44225 -389.44225 -6.6857656e-11 -1.9405876e-08 2.2340915e-08 -3.1356111e-09 -389.44225 0 48300 -389.44225 -389.44225 7.3761098e-10 1.2517404e-09 3.904276e-10 5.7066495e-10 -389.44225 0 48399 -389.44225 -389.44225 -2.4933602e-09 -3.0040356e-09 -4.2794351e-09 -1.9660981e-10 -389.44225 0 Loop time of 0.566597 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 = -389.441728764 -389.442245197 -389.442245197 Force two-norm initial, final = 0.383409 6.30789e-12 Force max component initial, final = 0.272336 5.08463e-12 Final line search alpha, max atom move = 1 5.08463e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45794 | 0.45794 | 0.45794 | 0.0 | 80.82 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 5.05 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 3.51 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.16 Other | | 0.05911 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 48399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48399 -389.45162 -389.45162 160.62561 179.39972 13.044144 289.43299 -389.45162 0 48400 -389.45166 -389.45166 -64.448497 -56.346614 -156.74632 19.747444 -389.45166 0 48500 -389.45226 -389.45226 0.80517504 0.66057806 0.28688151 1.4680656 -389.45226 0 48600 -389.45228 -389.45228 0.99583217 -0.056513693 0.48503796 2.5589722 -389.45228 0 48700 -389.45228 -389.45228 0.89254062 0.41218476 1.3637702 0.90166688 -389.45228 0 48800 -389.45228 -389.45228 -0.2749023 -0.25977253 -0.29854742 -0.26638695 -389.45228 0 48900 -389.45228 -389.45228 0.010281608 0.0087265005 0.015836651 0.0062816733 -389.45228 0 49000 -389.45228 -389.45228 -1.4398764e-05 -3.4773415e-05 7.4078586e-05 -8.2501464e-05 -389.45228 0 49100 -389.45228 -389.45228 -6.2118769e-08 0.00014088366 -5.5679315e-05 -8.5390704e-05 -389.45228 0 49105 -389.45228 -389.45228 3.6563205e-08 6.9963983e-08 -1.9179565e-07 2.3152128e-07 -389.45228 0 Loop time of 0.722516 on 1 procs for 706 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.451622611 -389.452279643 -389.452279643 Force two-norm initial, final = 0.406566 7.15049e-09 Force max component initial, final = 0.343833 1.63075e-09 Final line search alpha, max atom move = 0.5 8.15376e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57896 | 0.57896 | 0.57896 | 0.0 | 80.13 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 4.41 Comm | 0.028872 | 0.028872 | 0.028872 | 0.0 | 4.00 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.08196 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 49105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49105 -389.46158 -389.46158 156.26736 111.84823 10.762023 346.19184 -389.46158 0 49200 -389.46255 -389.46255 0.96867167 0.96506234 1.0472409 0.89371176 -389.46255 0 49300 -389.46258 -389.46258 -0.41279266 -0.88978481 0.84137597 -1.1899691 -389.46258 0 49400 -389.46258 -389.46258 -0.25160882 -0.51712598 -0.062239307 -0.17546116 -389.46258 0 49500 -389.46258 -389.46258 -0.027255738 -0.19534505 -0.13684398 0.25042182 -389.46258 0 49600 -389.46258 -389.46258 0.029941966 -0.063324646 -0.0012622123 0.15441275 -389.46258 0 49700 -389.46258 -389.46258 0.032592168 -0.058674577 -0.011597135 0.16804822 -389.46258 0 49800 -389.46258 -389.46258 0.0041705117 -0.022997013 0.0034062346 0.032102313 -389.46258 0 49900 -389.46258 -389.46258 -7.9840816e-06 4.7684323e-06 -1.369784e-05 -1.5022837e-05 -389.46258 0 50000 -389.46258 -389.46258 -1.1895255e-06 -1.4343764e-06 -1.1177623e-06 -1.0164378e-06 -389.46258 0 50097 -389.46258 -389.46258 -1.1278347e-08 -1.1737887e-07 1.3222697e-08 7.0321128e-08 -389.46258 0 Loop time of 1.11249 on 1 procs for 992 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461579764 -389.462576473 -389.462576473 Force two-norm initial, final = 0.434416 1.87832e-10 Force max component initial, final = 0.411379 1.39533e-10 Final line search alpha, max atom move = 1 1.39533e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90055 | 0.90055 | 0.90055 | 0.0 | 80.95 Neigh | 0.07278 | 0.07278 | 0.07278 | 0.0 | 6.54 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 2.40 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.10 Other | | 0.1112 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 120 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 : 50097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50097 -389.46987 -389.46987 175.94125 78.524738 37.604289 411.69473 -389.46987 0 50100 -389.46997 -389.46997 30.475906 31.885503 32.16181 27.380406 -389.46997 0 50200 -389.47102 -389.47102 -0.26933868 0.89423871 2.0771739 -3.7794287 -389.47102 0 50300 -389.47105 -389.47105 -0.63895149 -1.1166304 -0.8055828 0.0053587334 -389.47105 0 50400 -389.47105 -389.47105 -2.1089696 -1.6428954 -3.4892961 -1.1947174 -389.47105 0 50500 -389.47105 -389.47105 0.057788573 0.037873532 0.073655491 0.061836696 -389.47105 0 50600 -389.47105 -389.47105 -0.0078353194 0.043167604 -0.088165293 0.021491731 -389.47105 0 50667 -389.47105 -389.47105 -0.0015383929 -0.0024951913 -0.0021434097 2.342222e-05 -389.47105 0 Loop time of 0.520231 on 1 procs for 570 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 = -389.469867959 -389.471053173 -389.471053173 Force two-norm initial, final = 0.502497 6.10617e-06 Force max component initial, final = 0.489392 2.96732e-06 Final line search alpha, max atom move = 1 2.96732e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 75.16 Neigh | 0.065562 | 0.065562 | 0.065562 | 0.0 | 12.60 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 3.08 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.04692 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 50667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50667 -389.46788 -389.46788 -38.634702 -51.078801 29.178371 -94.003675 -389.46788 0 50700 -389.46793 -389.46793 13.519147 11.918657 14.25385 14.384936 -389.46793 0 50800 -389.46794 -389.46794 0.11585207 0.12697767 0.092187509 0.12839103 -389.46794 0 50900 -389.46794 -389.46794 0.014281153 0.039232469 -0.016802343 0.020413331 -389.46794 0 51000 -389.46794 -389.46794 0.0092097052 -0.045232205 -0.0092761318 0.082137453 -389.46794 0 51100 -389.46794 -389.46794 0.0017128473 0.0017750756 0.0017732719 0.0015901945 -389.46794 0 51200 -389.46794 -389.46794 0.00017005452 0.00040220431 0.00025678317 -0.00014882393 -389.46794 0 51300 -389.46794 -389.46794 1.3135389e-06 4.7109555e-06 -2.0187546e-07 -5.684634e-07 -389.46794 0 51400 -389.46794 -389.46794 2.5748048e-08 7.6840195e-07 -1.613601e-07 -5.297977e-07 -389.46794 0 51500 -389.46794 -389.46794 1.6212501e-09 5.8799768e-10 -1.2662456e-09 5.5419982e-09 -389.46794 0 51600 -389.46794 -389.46794 -5.2820501e-09 -5.6660097e-09 -4.7944709e-09 -5.3856695e-09 -389.46794 0 51700 -389.46794 -389.46794 1.0609324e-09 2.1703961e-09 6.8865598e-10 3.2374522e-10 -389.46794 0 51721 -389.46794 -389.46794 8.6397275e-10 -2.6113835e-09 -2.6373016e-10 5.4670318e-09 -389.46794 0 Loop time of 0.830265 on 1 procs for 1054 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 = -389.467884774 -389.467936865 -389.467936865 Force two-norm initial, final = 0.132283 7.29886e-12 Force max component initial, final = 0.11178 6.50121e-12 Final line search alpha, max atom move = 1 6.50121e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70844 | 0.70844 | 0.70844 | 0.0 | 85.33 Neigh | 0.0038202 | 0.0038202 | 0.0038202 | 0.0 | 0.46 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 3.16 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.16 Other | | 0.09028 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 51721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51721 -389.44957 -389.44957 -174.33417 -136.70607 13.737963 -400.03441 -389.44957 0 51800 -389.45091 -389.45091 13.835038 14.377711 14.33156 12.795844 -389.45091 0 51900 -389.45097 -389.45097 -0.36149733 0.35593339 -1.132758 -0.30766734 -389.45097 0 52000 -389.45098 -389.45098 -1.511574 -1.4660931 -1.5956879 -1.472941 -389.45098 0 52100 -389.45098 -389.45098 -0.005189965 0.027313876 -0.13933393 0.096450162 -389.45098 0 52200 -389.45098 -389.45098 -0.0005711865 9.9866015e-05 0.00023655262 -0.0020499781 -389.45098 0 52300 -389.45098 -389.45098 -2.0988617e-05 -2.0313244e-05 -2.6052139e-05 -1.6600469e-05 -389.45098 0 52363 -389.45098 -389.45098 1.7647598e-08 -1.1889251e-08 2.270072e-08 4.2131326e-08 -389.45098 0 Loop time of 0.820544 on 1 procs for 642 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44956607 -389.450975291 -389.450975291 Force two-norm initial, final = 0.504931 1.33405e-10 Force max component initial, final = 0.475652 5.0109e-11 Final line search alpha, max atom move = 1 5.0109e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57431 | 0.57431 | 0.57431 | 0.0 | 69.99 Neigh | 0.12 | 0.12 | 0.12 | 0.0 | 14.62 Comm | 0.033324 | 0.033324 | 0.033324 | 0.0 | 4.06 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.09216 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 108 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 : 52363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52363 -389.4151 -389.4151 -112.84726 -133.68274 16.188936 -221.04797 -389.4151 0 52400 -389.41539 -389.41539 -42.527417 -56.299643 -43.866668 -27.41594 -389.41539 0 52500 -389.41543 -389.41543 -1.1101706 -1.416673 -1.1623264 -0.75151235 -389.41543 0 52600 -389.41543 -389.41543 0.40772063 0.26864145 0.28828767 0.66623277 -389.41543 0 52700 -389.41543 -389.41543 0.13114077 0.057252528 0.13621131 0.19995849 -389.41543 0 52800 -389.41543 -389.41543 0.28554562 0.28966721 0.46629273 0.10067691 -389.41543 0 52900 -389.41543 -389.41543 0.010961493 0.044434148 -0.0098705559 -0.0016791149 -389.41543 0 52961 -389.41543 -389.41543 -0.018538892 -2.8559262e-05 -0.039198049 -0.016390066 -389.41543 0 Loop time of 0.636665 on 1 procs for 598 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 = -389.415103038 -389.415432865 -389.415432865 Force two-norm initial, final = 0.309948 7.41005e-05 Force max component initial, final = 0.262721 4.65727e-05 Final line search alpha, max atom move = 1 4.65727e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49471 | 0.49471 | 0.49471 | 0.0 | 77.70 Neigh | 0.026551 | 0.026551 | 0.026551 | 0.0 | 4.17 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 2.46 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.09897 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14327 ave 14327 max 14327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14327 Ave neighs/atom = 123.509 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 : 52961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52961 -389.35348 -389.35348 11.349508 -85.205141 9.7497851 109.50388 -389.35348 0 53000 -389.35439 -389.35439 -29.140446 -15.545503 -30.128518 -41.747317 -389.35439 0 53100 -389.3544 -389.3544 -0.018972405 -0.028181346 -0.0045235089 -0.024212359 -389.3544 0 53200 -389.3544 -389.3544 -0.064337572 -0.0806125 -0.05485215 -0.057548066 -389.3544 0 53300 -389.3544 -389.3544 -0.12996131 -0.12325167 -0.1524295 -0.11420277 -389.3544 0 53400 -389.3544 -389.3544 -0.0057973866 -0.0077703881 -0.0039580486 -0.005663723 -389.3544 0 53500 -389.3544 -389.3544 0.00047434735 0.00045148544 0.00053141895 0.00044013764 -389.3544 0 53600 -389.3544 -389.3544 -1.4014514e-07 9.8307566e-06 7.8387256e-07 -1.1035065e-05 -389.3544 0 53700 -389.3544 -389.3544 -1.4153185e-07 -1.5129505e-07 -1.3242581e-07 -1.408747e-07 -389.3544 0 53800 -389.3544 -389.3544 1.5722481e-09 -1.5207921e-10 9.2636338e-10 3.9424601e-09 -389.3544 0 53842 -389.3544 -389.3544 1.0082267e-10 -2.6675996e-09 -1.1170664e-09 4.0871339e-09 -389.3544 0 Loop time of 0.832255 on 1 procs for 881 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 = -389.353479117 -389.354402958 -389.354402958 Force two-norm initial, final = 0.200898 8.84009e-12 Force max component initial, final = 0.130123 4.85619e-12 Final line search alpha, max atom move = 1 4.85619e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69664 | 0.69664 | 0.69664 | 0.0 | 83.70 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 1.76 Comm | 0.034083 | 0.034083 | 0.034083 | 0.0 | 4.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.0858 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 53842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53842 -389.26549 -389.26549 141.95223 -6.998205 18.86995 413.98496 -389.26549 0 53900 -389.26872 -389.26872 -5.4247417 -2.9038556 -3.9957197 -9.3746497 -389.26872 0 54000 -389.26882 -389.26882 1.0798455 0.82670449 1.3231723 1.0896597 -389.26882 0 54100 -389.26882 -389.26882 -0.0085450249 -0.24231171 0.011626581 0.20505006 -389.26882 0 54200 -389.26882 -389.26882 -0.0084655077 -0.0061512643 -0.011497066 -0.0077481931 -389.26882 0 54211 -389.26882 -389.26882 -0.0020289332 -5.1354973e-05 -0.002349954 -0.0036854907 -389.26882 0 Loop time of 0.370951 on 1 procs for 369 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 = -389.265494078 -389.268823058 -389.268823058 Force two-norm initial, final = 0.532988 9.19458e-06 Force max component initial, final = 0.491964 4.37898e-06 Final line search alpha, max atom move = 1 4.37898e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26953 | 0.26953 | 0.26953 | 0.0 | 72.66 Neigh | 0.03883 | 0.03883 | 0.03883 | 0.0 | 10.47 Comm | 0.011712 | 0.011712 | 0.011712 | 0.0 | 3.16 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.10 Other | | 0.05041 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 100 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 : 54211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54211 -389.15996 -389.15996 237.58828 98.603382 36.654131 577.50732 -389.15996 0 54300 -389.16505 -389.16505 1.2621725 4.2499041 2.7867813 -3.2501681 -389.16505 0 54400 -389.16508 -389.16508 -2.1997549 -2.6462066 -1.9195449 -2.0335133 -389.16508 0 54500 -389.16508 -389.16508 0.69425288 0.80822209 0.4262521 0.84828445 -389.16508 0 54600 -389.16508 -389.16508 -0.013112836 -0.0023646733 -0.0059663311 -0.031007504 -389.16508 0 54700 -389.16508 -389.16508 -0.00012364057 -0.00067097452 2.4743389e-05 0.00027530942 -389.16508 0 54800 -389.16508 -389.16508 -0.00045158024 -0.00050610467 -0.00039710544 -0.0004515306 -389.16508 0 54900 -389.16508 -389.16508 -9.5779247e-05 -1.0264595e-05 -0.00015664636 -0.00012042679 -389.16508 0 55000 -389.16508 -389.16508 2.3914585e-07 1.5596834e-07 2.5008562e-07 3.1138358e-07 -389.16508 0 55100 -389.16508 -389.16508 2.1378658e-08 8.0954085e-08 1.2596136e-08 -2.9414246e-08 -389.16508 0 55200 -389.16508 -389.16508 2.1559659e-09 6.7153505e-09 -1.2135347e-09 9.6608205e-10 -389.16508 0 55204 -389.16508 -389.16508 4.7221115e-09 3.6713111e-09 5.9932312e-09 4.5017922e-09 -389.16508 0 Loop time of 1.01063 on 1 procs for 993 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 = -389.159964679 -389.16507976 -389.16507976 Force two-norm initial, final = 0.746463 1.66299e-11 Force max component initial, final = 0.686445 7.12558e-12 Final line search alpha, max atom move = 1 7.12558e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84019 | 0.84019 | 0.84019 | 0.0 | 83.14 Neigh | 0.045222 | 0.045222 | 0.045222 | 0.0 | 4.47 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 4.04 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.10 Other | | 0.08308 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 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 : 55204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55204 -389.04549 -389.04549 373.74926 253.31179 104.24366 763.69235 -389.04549 0 55300 -389.05321 -389.05321 -2.0179391 -2.3235882 -0.52210252 -3.2081267 -389.05321 0 55400 -389.05323 -389.05323 -0.95021005 1.5190958 -3.2327104 -1.1370156 -389.05323 0 55500 -389.05323 -389.05323 -0.13436038 -0.24833583 0.086716158 -0.24146148 -389.05323 0 55600 -389.05323 -389.05323 -0.65855795 -0.77226364 -0.51885283 -0.68455738 -389.05323 0 55700 -389.05323 -389.05323 0.0032617182 0.003193938 -0.00022229067 0.0068135074 -389.05323 0 55800 -389.05323 -389.05323 7.5031655e-05 0.00045273385 -0.00015319382 -7.4445063e-05 -389.05323 0 55900 -389.05323 -389.05323 3.9740618e-06 1.8143587e-06 5.1092076e-06 4.9986191e-06 -389.05323 0 56000 -389.05323 -389.05323 3.5551112e-08 6.8445545e-08 -3.2925881e-09 4.1500379e-08 -389.05323 0 56099 -389.05323 -389.05323 -7.7931744e-09 -7.9322005e-09 -1.6607632e-08 1.1603088e-09 -389.05323 0 Loop time of 0.81503 on 1 procs for 895 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 = -389.045490714 -389.053228974 -389.053228974 Force two-norm initial, final = 1.0163 2.45419e-11 Force max component initial, final = 0.908036 1.97551e-11 Final line search alpha, max atom move = 1 1.97551e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69284 | 0.69284 | 0.69284 | 0.0 | 85.01 Neigh | 0.026023 | 0.026023 | 0.026023 | 0.0 | 3.19 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 2.79 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.12 Other | | 0.0723 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 56099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56099 -388.93397 -388.93397 458.27811 353.56312 145.60506 875.66615 -388.93397 0 56100 -388.93432 -388.93432 -214.25255 -283.49675 -392.59954 33.338648 -388.93432 0 56200 -388.9435 -388.9435 -7.9850095 -20.896665 4.1522243 -7.210588 -388.9435 0 56300 -388.94358 -388.94358 3.6352824 4.2107889 3.6492703 3.0457881 -388.94358 0 56400 -388.94358 -388.94358 -2.368235 -2.1230168 -1.7678251 -3.2138632 -388.94358 0 56500 -388.94358 -388.94358 0.34236235 0.57724361 -2.4492374 2.8990808 -388.94358 0 56600 -388.94358 -388.94358 0.022179351 -0.020362665 0.10727604 -0.020375322 -388.94358 0 56700 -388.94358 -388.94358 -0.009357563 -0.030996709 0.008997914 -0.0060738943 -388.94358 0 56800 -388.94358 -388.94358 -0.00017006643 0.0049498236 -0.0054416794 -1.8343495e-05 -388.94358 0 56900 -388.94358 -388.94358 2.944003e-05 7.8572677e-05 0.00077035278 -0.00076060537 -388.94358 0 57000 -388.94358 -388.94358 1.0150511e-05 -9.0311897e-07 -2.2104215e-05 5.3458868e-05 -388.94358 0 57100 -388.94358 -388.94358 -1.2780123e-08 -4.0162747e-07 1.341337e-06 -9.7804992e-07 -388.94358 0 57200 -388.94358 -388.94358 -2.4470652e-08 -3.5965391e-08 -7.3193066e-08 3.57465e-08 -388.94358 0 57245 -388.94358 -388.94358 2.2570936e-08 -5.2412451e-09 4.1817644e-09 6.8772288e-08 -388.94358 0 Loop time of 1.21682 on 1 procs for 1146 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 = -388.933967052 -388.94358368 -388.94358368 Force two-norm initial, final = 1.18821 8.73433e-11 Force max component initial, final = 1.0417 8.18203e-11 Final line search alpha, max atom move = 1 8.18203e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97368 | 0.97368 | 0.97368 | 0.0 | 80.02 Neigh | 0.063533 | 0.063533 | 0.063533 | 0.0 | 5.22 Comm | 0.063387 | 0.063387 | 0.063387 | 0.0 | 5.21 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.10 Other | | 0.1147 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57245 -388.82802 -388.82802 377.47408 218.73979 70.045249 843.63719 -388.82802 0 57300 -388.83686 -388.83686 -3.7532444 -3.340883 -4.4075942 -3.5112559 -388.83686 0 57400 -388.83717 -388.83717 -2.762617 -4.148853 -1.3596412 -2.7793568 -388.83717 0 57500 -388.83717 -388.83717 0.146238 0.6583178 -0.53550466 0.31590085 -388.83717 0 57600 -388.83717 -388.83717 -0.31872392 -0.36840216 0.070370323 -0.65813994 -388.83717 0 57700 -388.83717 -388.83717 -0.0093228535 -0.028223236 0.029537129 -0.029282453 -388.83717 0 57800 -388.83717 -388.83717 0.00024735557 -0.0058115254 0.0034766863 0.0030769058 -388.83717 0 57900 -388.83717 -388.83717 -5.5922446e-06 5.7656656e-06 -2.4753596e-05 2.2111961e-06 -388.83717 0 58000 -388.83717 -388.83717 5.799235e-08 6.6680877e-07 -7.0018689e-07 2.0735518e-07 -388.83717 0 58100 -388.83717 -388.83717 -6.2015543e-09 -1.1732434e-08 -9.0759027e-09 2.2036736e-09 -388.83717 0 58111 -388.83717 -388.83717 2.4271629e-09 8.0806326e-10 3.2444233e-10 6.1489832e-09 -388.83717 0 Loop time of 1.19832 on 1 procs for 866 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 = -388.828023491 -388.837174545 -388.837174545 Force two-norm initial, final = 1.09039 2.13218e-11 Force max component initial, final = 1.00424 7.31878e-12 Final line search alpha, max atom move = 1 7.31878e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 84.60 Neigh | 0.013706 | 0.013706 | 0.013706 | 0.0 | 1.14 Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 2.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.1367 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 58111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58111 -388.72734 -388.72734 441.90831 322.09786 115.25168 888.37539 -388.72734 0 58200 -388.73854 -388.73854 15.027516 9.6886636 23.978947 11.414938 -388.73854 0 58300 -388.73871 -388.73871 0.55953979 1.7112017 1.1114222 -1.1440045 -388.73871 0 58400 -388.73871 -388.73871 -1.1557876 -1.0094492 -2.0485902 -0.40932328 -388.73871 0 58500 -388.73871 -388.73871 0.00024425213 -0.002981284 0.0003626488 0.0033513916 -388.73871 0 58600 -388.73871 -388.73871 0.065537142 0.01645491 0.082986274 0.097170242 -388.73871 0 58700 -388.73871 -388.73871 0.012525122 0.0065094528 0.017042264 0.01402365 -388.73871 0 58736 -388.73871 -388.73871 0.0011568075 0.00033532603 0.0044692513 -0.0013341549 -388.73871 0 Loop time of 0.735324 on 1 procs for 625 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 = -388.727336847 -388.738714476 -388.738714476 Force two-norm initial, final = 1.18094 1.60889e-05 Force max component initial, final = 1.0581 5.32757e-06 Final line search alpha, max atom move = 1 5.32757e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55604 | 0.55604 | 0.55604 | 0.0 | 75.62 Neigh | 0.05502 | 0.05502 | 0.05502 | 0.0 | 7.48 Comm | 0.054134 | 0.054134 | 0.054134 | 0.0 | 7.36 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.0693 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58736 -388.64671 -388.64671 489.39102 429.68767 175.86679 862.6186 -388.64671 0 58800 -388.66063 -388.66063 -11.549333 -11.597815 -13.230101 -9.8200841 -388.66063 0 58900 -388.66148 -388.66148 -10.678367 -21.252597 15.766805 -26.54931 -388.66148 0 59000 -388.66165 -388.66165 1.8682333 1.8243039 2.5736609 1.2067352 -388.66165 0 59100 -388.66165 -388.66165 0.93680561 1.1857013 0.86875065 0.75596486 -388.66165 0 59200 -388.66165 -388.66165 0.35877437 0.68087728 -0.17431145 0.56975729 -388.66165 0 59300 -388.66165 -388.66165 0.073583376 0.01068105 0.10140445 0.10866463 -388.66165 0 59400 -388.66165 -388.66165 0.75359477 0.46900028 0.68039449 1.1113895 -388.66165 0 59500 -388.66165 -388.66165 0.00052586812 -0.18358788 0.059050013 0.12611547 -388.66165 0 59600 -388.66165 -388.66165 0.017837703 -0.0039105578 0.023879665 0.033544 -388.66165 0 59700 -388.66165 -388.66165 0.00010343017 0.00019070853 0.0001616606 -4.2078639e-05 -388.66165 0 59795 -388.66165 -388.66165 -2.006012e-07 -1.688095e-07 -2.1285115e-07 -2.2014295e-07 -388.66165 0 Loop time of 1.07272 on 1 procs for 1059 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.646710859 -388.661649555 -388.661649555 Force two-norm initial, final = 1.20986 1.08121e-08 Force max component initial, final = 1.02824 3.01273e-09 Final line search alpha, max atom move = 0.5 1.50637e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84344 | 0.84344 | 0.84344 | 0.0 | 78.63 Neigh | 0.06483 | 0.06483 | 0.06483 | 0.0 | 6.04 Comm | 0.067807 | 0.067807 | 0.067807 | 0.0 | 6.32 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.12 Other | | 0.0952 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59795 -388.60041 -388.60041 417.98893 419.01652 224.87221 610.07805 -388.60041 0 59800 -388.60661 -388.60661 256.55552 271.95997 -5.1575971 502.86418 -388.60661 0 59900 -388.62046 -388.62046 7.683504 5.1255665 11.030274 6.8946711 -388.62046 0 60000 -388.62202 -388.62202 -0.88954812 -4.845359 -4.1617616 6.3384763 -388.62202 0 60100 -388.62218 -388.62218 -10.692827 -10.95889 -10.772931 -10.34666 -388.62218 0 60200 -388.62218 -388.62218 0.075716383 0.083729159 0.0095377279 0.13388226 -388.62218 0 60300 -388.62218 -388.62218 0.11632857 -0.08691981 0.2653838 0.17052171 -388.62218 0 60400 -388.62218 -388.62218 0.020486795 0.018794787 0.021620815 0.021044783 -388.62218 0 60500 -388.62218 -388.62218 4.2696821e-05 -0.0013972797 0.00017238597 0.0013529842 -388.62218 0 60600 -388.62218 -388.62218 -6.7454214e-06 -9.4552288e-06 2.3430233e-05 -3.4211268e-05 -388.62218 0 60700 -388.62218 -388.62218 1.641386e-08 1.6945497e-07 -9.6365646e-08 -2.3847746e-08 -388.62218 0 60800 -388.62218 -388.62218 1.1942461e-09 -7.7278736e-09 4.3244284e-09 6.9861835e-09 -388.62218 0 60900 -388.62218 -388.62218 2.5182858e-09 1.6574836e-09 -1.8992137e-09 7.7965876e-09 -388.62218 0 61000 -388.62218 -388.62218 -7.8362826e-10 5.8108622e-10 3.5368305e-09 -6.4688015e-09 -388.62218 0 Loop time of 1.46141 on 1 procs for 1205 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 = -388.600408445 -388.622183823 -388.622183823 Force two-norm initial, final = 0.955158 9.58797e-12 Force max component initial, final = 0.728139 7.7178e-12 Final line search alpha, max atom move = 1 7.7178e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 78.07 Neigh | 0.075202 | 0.075202 | 0.075202 | 0.0 | 5.15 Comm | 0.055391 | 0.055391 | 0.055391 | 0.0 | 3.79 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.09 Other | | 0.1883 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61000 -388.60212 -388.60212 435.1353 434.06278 166.39694 704.94617 -388.60212 0 61100 -388.61747 -388.61747 -12.924099 -16.490228 -44.364667 22.082596 -388.61747 0 61200 -388.61823 -388.61823 0.72979822 1.6539598 1.4815539 -0.94611909 -388.61823 0 61300 -388.61825 -388.61825 -0.28404042 -0.40885527 -0.16012014 -0.28314585 -388.61825 0 61400 -388.61825 -388.61825 0.070550851 -0.12409299 -0.33420813 0.66995367 -388.61825 0 61465 -388.61825 -388.61825 -0.11358581 -0.098601237 -0.12732022 -0.11483598 -388.61825 0 Loop time of 0.548713 on 1 procs for 465 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 = -388.602120255 -388.618253711 -388.618253711 Force two-norm initial, final = 1.03105 0.000260443 Force max component initial, final = 0.843353 0.000152683 Final line search alpha, max atom move = 1 0.000152683 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38091 | 0.38091 | 0.38091 | 0.0 | 69.42 Neigh | 0.10759 | 0.10759 | 0.10759 | 0.0 | 19.61 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 2.91 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04366 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 161 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61465 -388.63504 -388.63504 449.90778 572.35414 79.620022 697.74919 -388.63504 0 61500 -388.64171 -388.64171 14.767035 20.314235 10.455451 13.53142 -388.64171 0 61600 -388.6432 -388.6432 -8.0992811 -9.9484401 -12.359696 -1.9897074 -388.6432 0 61700 -388.64321 -388.64321 1.3720635 2.6070177 1.5344932 -0.025320391 -388.64321 0 61800 -388.64321 -388.64321 0.86081119 1.6401002 0.26441421 0.67791914 -388.64321 0 61900 -388.64321 -388.64321 0.010932542 0.087580693 -0.10983868 0.055055615 -388.64321 0 62000 -388.64321 -388.64321 -0.013140298 -0.085312566 -0.0071763293 0.053068002 -388.64321 0 62100 -388.64321 -388.64321 0.0069811143 0.0062972048 0.0093015303 0.0053446077 -388.64321 0 62104 -388.64321 -388.64321 -0.0014067296 0.0036820314 -0.00096088084 -0.0069413393 -388.64321 0 Loop time of 0.708334 on 1 procs for 639 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 = -388.635044741 -388.643213519 -388.643213519 Force two-norm initial, final = 1.09812 9.60786e-06 Force max component initial, final = 0.836524 8.32382e-06 Final line search alpha, max atom move = 1 8.32382e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60789 | 0.60789 | 0.60789 | 0.0 | 85.82 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 4.05 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.48 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.10 Other | | 0.05332 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 62104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62104 -388.66469 -388.66469 198.00437 229.78164 69.216731 295.01474 -388.66469 0 62200 -388.66621 -388.66621 3.1035317 3.9421066 3.1311598 2.2373288 -388.66621 0 62300 -388.66624 -388.66624 0.090728697 0.18120805 -0.096307768 0.18728581 -388.66624 0 62400 -388.66624 -388.66624 -0.53083027 -0.20311838 -1.0053888 -0.38398368 -388.66624 0 62500 -388.66624 -388.66624 -0.30276983 -0.32542294 -0.23867468 -0.34421187 -388.66624 0 62600 -388.66624 -388.66624 -0.05034879 -0.079518701 0.038484183 -0.11001185 -388.66624 0 62700 -388.66624 -388.66624 -0.080249665 -0.103844 -0.027435489 -0.10946951 -388.66624 0 62800 -388.66624 -388.66624 -0.063633903 -0.0060427918 0.010773468 -0.19563238 -388.66624 0 62900 -388.66624 -388.66624 0.0015025591 0.068123649 -0.042892152 -0.02072382 -388.66624 0 63000 -388.66624 -388.66624 -0.00082237227 -0.0021684723 -0.0004561047 0.00015746023 -388.66624 0 63100 -388.66624 -388.66624 -0.001239119 -0.00094808081 -0.0026060061 -0.00016327011 -388.66624 0 63200 -388.66624 -388.66624 -1.6967349e-05 -2.138636e-05 -8.6151093e-05 5.6635406e-05 -388.66624 0 63300 -388.66624 -388.66624 -3.3421296e-07 -1.9374979e-06 7.5032318e-07 1.845358e-07 -388.66624 0 63400 -388.66624 -388.66624 8.658434e-09 1.0096256e-08 1.2005466e-08 3.8735806e-09 -388.66624 0 63500 -388.66624 -388.66624 -2.6377432e-09 -4.4947196e-09 1.7481671e-09 -5.1666772e-09 -388.66624 0 63511 -388.66624 -388.66624 1.9260983e-09 9.8357631e-09 -8.28376e-10 -3.2290924e-09 -388.66624 0 Loop time of 1.39532 on 1 procs for 1407 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 = -388.664687331 -388.666240875 -388.666240875 Force two-norm initial, final = 0.463402 1.31956e-11 Force max component initial, final = 0.354095 1.18089e-11 Final line search alpha, max atom move = 1 1.18089e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 76.10 Neigh | 0.10127 | 0.10127 | 0.10127 | 0.0 | 7.26 Comm | 0.04867 | 0.04867 | 0.04867 | 0.0 | 3.49 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.11 Other | | 0.1817 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 80 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 : 63511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63511 -388.67897 -388.67897 116.8168 137.23768 41.318901 171.89381 -388.67897 0 63600 -388.67945 -388.67945 0.28983419 0.32432701 3.0345781 -2.4894025 -388.67945 0 63700 -388.67946 -388.67946 0.51101087 1.3280474 0.7496404 -0.54465525 -388.67946 0 63800 -388.67946 -388.67946 0.096054191 0.098666744 -0.072266949 0.26176278 -388.67946 0 63900 -388.67946 -388.67946 0.012699911 0.012573598 0.01321946 0.012306674 -388.67946 0 64000 -388.67946 -388.67946 5.7890066e-05 0.00035406589 0.00060115655 -0.00078155225 -388.67946 0 64036 -388.67946 -388.67946 -0.0016532728 -0.0017523934 -0.0019475716 -0.0012598535 -388.67946 0 Loop time of 0.379425 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678972103 -388.679457513 -388.679457513 Force two-norm initial, final = 0.272643 3.49525e-06 Force max component initial, final = 0.206414 2.33937e-06 Final line search alpha, max atom move = 1 2.33937e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30418 | 0.30418 | 0.30418 | 0.0 | 80.17 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 4.97 Comm | 0.013573 | 0.013573 | 0.013573 | 0.0 | 3.58 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.14 Other | | 0.04218 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 64036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64036 -388.6801 -388.6801 5.7880142 6.8256422 2.0558893 8.4825111 -388.6801 0 64100 -388.6801 -388.6801 0.14239356 -0.53518041 0.60625892 0.35610217 -388.6801 0 64200 -388.6801 -388.6801 -0.0067447597 -0.0020841958 -0.0060147848 -0.012135298 -388.6801 0 64300 -388.6801 -388.6801 -0.016106124 -0.018897778 -0.013059472 -0.016361122 -388.6801 0 64332 -388.6801 -388.6801 -0.0021796563 -0.017864541 0.0084298877 0.0028956845 -388.6801 0 Loop time of 0.380853 on 1 procs for 296 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 = -388.680099398 -388.68010055 -388.68010055 Force two-norm initial, final = 0.0134978 2.56008e-05 Force max component initial, final = 0.0101886 2.14578e-05 Final line search alpha, max atom move = 1 2.14578e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33105 | 0.33105 | 0.33105 | 0.0 | 86.92 Neigh | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.36 Comm | 0.0073373 | 0.0073373 | 0.0073373 | 0.0 | 1.93 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.08 Other | | 0.04072 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 64332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64332 -388.66766 -388.66766 -104.47679 -124.19074 -37.064417 -152.17523 -388.66766 0 64400 -388.66803 -388.66803 1.3408257 3.3288811 2.1308099 -1.4372141 -388.66803 0 64500 -388.66805 -388.66805 0.84010648 -0.24725304 1.6159699 1.1516026 -388.66805 0 64600 -388.66805 -388.66805 0.54909151 -0.069749576 0.42646105 1.2905631 -388.66805 0 64700 -388.66805 -388.66805 0.21082014 -0.78329691 -0.47598355 1.8917409 -388.66805 0 64800 -388.66805 -388.66805 0.027975146 0.0013470899 0.035429639 0.04714871 -388.66805 0 64900 -388.66805 -388.66805 -0.019336959 -0.012683466 -0.022318536 -0.023008876 -388.66805 0 65000 -388.66805 -388.66805 0.0071132937 0.023325105 0.0030039233 -0.0049891477 -388.66805 0 65100 -388.66805 -388.66805 -0.00069189175 -0.00069998415 -0.00072583412 -0.00064985699 -388.66805 0 65200 -388.66805 -388.66805 -1.2960926e-06 -6.8110774e-06 3.7194243e-06 -7.966247e-07 -388.66805 0 65300 -388.66805 -388.66805 -1.2289625e-09 -9.4210253e-08 1.1744512e-07 -2.6921751e-08 -388.66805 0 65376 -388.66805 -388.66805 7.4325953e-09 3.8825781e-09 9.2338285e-09 9.1813793e-09 -388.66805 0 Loop time of 1.20863 on 1 procs for 1044 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 = -388.667664369 -388.6680515 -388.6680515 Force two-norm initial, final = 0.243458 1.66864e-11 Force max component initial, final = 0.182785 1.10882e-11 Final line search alpha, max atom move = 1 1.10882e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94506 | 0.94506 | 0.94506 | 0.0 | 78.19 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 1.66 Comm | 0.069679 | 0.069679 | 0.069679 | 0.0 | 5.77 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.09 Other | | 0.1726 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 65376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65376 -388.64454 -388.64454 -175.15851 -208.15013 -62.639151 -254.68625 -388.64454 0 65400 -388.6455 -388.6455 52.723502 20.606196 16.350852 121.21346 -388.6455 0 65500 -388.64579 -388.64579 2.9904926 0.51463857 4.6578077 3.7990313 -388.64579 0 65600 -388.6458 -388.6458 1.3854904 2.1153012 0.94712384 1.0940462 -388.6458 0 65700 -388.6458 -388.6458 -0.50890586 -0.58187442 -0.46250959 -0.48233357 -388.6458 0 65800 -388.6458 -388.6458 -0.00023829178 -0.0041548022 0.0063532867 -0.0029133598 -388.6458 0 65900 -388.6458 -388.6458 -6.2544136e-05 -9.0853541e-05 -1.1925478e-05 -8.485339e-05 -388.6458 0 66000 -388.6458 -388.6458 1.9072119e-07 1.9154099e-07 1.899028e-07 1.9071977e-07 -388.6458 0 66100 -388.6458 -388.6458 -5.7072975e-10 8.9799408e-10 -6.7081904e-10 -1.9393643e-09 -388.6458 0 66134 -388.6458 -388.6458 -2.9599563e-09 1.8056884e-09 -5.4405701e-09 -5.2449872e-09 -388.6458 0 Loop time of 0.855811 on 1 procs for 758 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644540299 -388.645799902 -388.645799902 Force two-norm initial, final = 0.407762 1.01508e-11 Force max component initial, final = 0.305844 6.5301e-12 Final line search alpha, max atom move = 1 6.5301e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67128 | 0.67128 | 0.67128 | 0.0 | 78.44 Neigh | 0.024577 | 0.024577 | 0.024577 | 0.0 | 2.87 Comm | 0.050586 | 0.050586 | 0.050586 | 0.0 | 5.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.1085 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 66134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66134 -388.61645 -388.61645 -279.73697 -379.90572 -77.898947 -381.40625 -388.61645 0 66200 -388.61992 -388.61992 11.5518 11.648835 12.324827 10.681736 -388.61992 0 66300 -388.62018 -388.62018 -0.2745476 -0.56571283 -0.10836843 -0.14956154 -388.62018 0 66400 -388.62018 -388.62018 1.047044 0.11503615 1.2655111 1.7605848 -388.62018 0 66500 -388.62018 -388.62018 -4.0577751 -3.6389036 -5.44808 -3.0863415 -388.62018 0 66600 -388.62018 -388.62018 -0.41057257 -0.32944582 -0.93194578 0.029673906 -388.62018 0 66700 -388.62018 -388.62018 0.0011120889 -0.075349957 -0.031822134 0.11050836 -388.62018 0 66800 -388.62018 -388.62018 0.0069475433 0.010412938 0.0059974861 0.0044322062 -388.62018 0 66900 -388.62018 -388.62018 -6.2716836e-06 -8.1849065e-06 -3.1568079e-06 -7.4733365e-06 -388.62018 0 66992 -388.62018 -388.62018 1.0533946e-06 1.2159112e-06 6.0445108e-07 1.3398215e-06 -388.62018 0 Loop time of 1.21587 on 1 procs for 858 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 = -388.616445558 -388.620180905 -388.620180905 Force two-norm initial, final = 0.661061 2.30107e-09 Force max component initial, final = 0.457813 1.6078e-09 Final line search alpha, max atom move = 1 1.6078e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 83.88 Neigh | 0.040496 | 0.040496 | 0.040496 | 0.0 | 3.33 Comm | 0.03777 | 0.03777 | 0.03777 | 0.0 | 3.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.07 Other | | 0.1167 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 115 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 : 66992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66992 -388.59894 -388.59894 -343.473 -472.06313 -80.080776 -478.2751 -388.59894 0 67000 -388.60196 -388.60196 35.633251 -27.490176 74.374756 60.015174 -388.60196 0 67100 -388.61374 -388.61374 -19.75 -12.041505 -114.65708 67.448582 -388.61374 0 67200 -388.6169 -388.6169 0.89770969 2.6504223 3.2455346 -3.2028279 -388.6169 0 67300 -388.61692 -388.61692 -0.075986745 1.4487209 -1.3935321 -0.28314897 -388.61692 0 67400 -388.61693 -388.61693 -0.39434748 -0.15149382 -0.83697321 -0.19457541 -388.61693 0 67500 -388.61693 -388.61693 -0.29065996 -0.20437468 -0.49027066 -0.17733453 -388.61693 0 67600 -388.61693 -388.61693 -0.033751325 -0.026241167 -0.054782696 -0.020230112 -388.61693 0 67700 -388.61693 -388.61693 -0.090881487 -0.1832439 -0.041178331 -0.048222226 -388.61693 0 67800 -388.61693 -388.61693 -0.0052785055 -0.013630488 0.028701201 -0.03090623 -388.61693 0 67900 -388.61693 -388.61693 8.7262586e-06 0.00070263022 -0.00025036161 -0.00042608983 -388.61693 0 68000 -388.61693 -388.61693 -1.966407e-05 -1.8444311e-05 -2.486353e-05 -1.568437e-05 -388.61693 0 68100 -388.61693 -388.61693 -1.6011756e-07 -2.8533757e-07 -3.3101118e-07 1.3599607e-07 -388.61693 0 68200 -388.61693 -388.61693 -9.5387631e-08 -7.0303671e-08 -1.0636241e-07 -1.0949681e-07 -388.61693 0 68300 -388.61693 -388.61693 -3.1180187e-08 -3.4961734e-08 -2.6741754e-08 -3.1837073e-08 -388.61693 0 68342 -388.61693 -388.61693 5.4843397e-09 2.7421432e-10 6.141795e-09 1.003701e-08 -388.61693 0 Loop time of 1.62437 on 1 procs for 1350 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 = -388.598943674 -388.61693484 -388.61693484 Force two-norm initial, final = 0.822876 1.77551e-11 Force max component initial, final = 0.57359 1.20417e-11 Final line search alpha, max atom move = 1 1.20417e-11 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 73.97 Neigh | 0.13677 | 0.13677 | 0.13677 | 0.0 | 8.42 Comm | 0.051287 | 0.051287 | 0.051287 | 0.0 | 3.16 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.09 Other | | 0.233 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68342 -388.64343 -388.64343 -482.19434 -404.16849 -261.79513 -780.6194 -388.64343 0 68400 -388.65932 -388.65932 -3.987266 8.1969401 -13.729279 -6.4294587 -388.65932 0 68500 -388.66077 -388.66077 -2.9679741 -3.142929 3.4088943 -9.1698874 -388.66077 0 68600 -388.66079 -388.66079 -1.9673148 -1.0863253 -2.6513869 -2.1642323 -388.66079 0 68700 -388.66079 -388.66079 -2.1925948 -2.0561291 -2.0914231 -2.4302322 -388.66079 0 68800 -388.66079 -388.66079 -0.0086278981 -0.0058927611 0.048459271 -0.068450205 -388.66079 0 68900 -388.66079 -388.66079 -0.03504164 -0.10896723 -0.048902558 0.052744865 -388.66079 0 69000 -388.66079 -388.66079 -0.013538492 -0.00018915509 -0.032852268 -0.0075740541 -388.66079 0 69065 -388.66079 -388.66079 0.0044280623 -0.054577909 0.020444487 0.047417609 -388.66079 0 Loop time of 0.617371 on 1 procs for 723 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 = -388.64343282 -388.660788663 -388.660788663 Force two-norm initial, final = 1.12048 0.000101761 Force max component initial, final = 0.933313 6.51545e-05 Final line search alpha, max atom move = 1 6.51545e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4673 | 0.4673 | 0.4673 | 0.0 | 75.69 Neigh | 0.055429 | 0.055429 | 0.055429 | 0.0 | 8.98 Comm | 0.033248 | 0.033248 | 0.033248 | 0.0 | 5.39 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.11 Other | | 0.06058 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69065 -388.7183 -388.7183 -484.69607 -408.30641 -215.09666 -830.68512 -388.7183 0 69100 -388.73172 -388.73172 1.7003992 -31.486878 17.412293 19.175782 -388.73172 0 69200 -388.73355 -388.73355 -0.46639656 4.7087473 -15.591542 9.4836052 -388.73355 0 69300 -388.73362 -388.73362 -0.65608998 1.4859883 -2.8668209 -0.58743742 -388.73362 0 69400 -388.73362 -388.73362 0.30289052 0.25193211 0.52814155 0.12859791 -388.73362 0 69500 -388.73362 -388.73362 0.22564438 0.43517328 0.10379834 0.13796153 -388.73362 0 69600 -388.73362 -388.73362 -0.23185936 -0.11529105 -0.25424514 -0.32604189 -388.73362 0 69700 -388.73362 -388.73362 -0.027552277 -0.0162906 -0.029931958 -0.036434272 -388.73362 0 69800 -388.73362 -388.73362 -0.012588042 -0.022246766 -0.0098036493 -0.00571371 -388.73362 0 69900 -388.73362 -388.73362 9.1937895e-06 2.8333542e-05 1.4659753e-06 -2.2181489e-06 -388.73362 0 70000 -388.73362 -388.73362 -1.9555844e-06 -1.987848e-05 -5.3372292e-06 1.9348956e-05 -388.73362 0 70100 -388.73362 -388.73362 -9.6762225e-08 -1.0011204e-07 -9.8940832e-08 -9.1233801e-08 -388.73362 0 70133 -388.73362 -388.73362 1.1310296e-08 1.2494096e-07 2.1541925e-08 -1.12552e-07 -388.73362 0 Loop time of 0.857598 on 1 procs for 1068 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 = -388.718303292 -388.733619472 -388.733619472 Force two-norm initial, final = 1.1638 2.0375e-10 Force max component initial, final = 0.99175 1.48977e-10 Final line search alpha, max atom move = 1 1.48977e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63297 | 0.63297 | 0.63297 | 0.0 | 73.81 Neigh | 0.046272 | 0.046272 | 0.046272 | 0.0 | 5.40 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 3.66 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.12 Other | | 0.1457 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 135 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 : 70133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70133 -388.81859 -388.81859 -341.31944 -285.95 -151.37758 -586.63074 -388.81859 0 70200 -388.82859 -388.82859 16.98595 6.0690836 25.945508 18.943259 -388.82859 0 70300 -388.8289 -388.8289 12.578716 18.12451 7.9111124 11.700527 -388.8289 0 70400 -388.82892 -388.82892 2.1501762 1.2695737 3.0637071 2.1172478 -388.82892 0 70500 -388.82892 -388.82892 -1.1883329 -1.0191587 -1.2980988 -1.2477413 -388.82892 0 70600 -388.82892 -388.82892 0.00041481138 -0.014837313 0.0069622222 0.0091195249 -388.82892 0 70700 -388.82892 -388.82892 -4.8026674e-08 5.2940246e-07 4.9962482e-05 -5.0635965e-05 -388.82892 0 70800 -388.82892 -388.82892 2.9866384e-10 -4.1874436e-08 -4.2533923e-07 4.6810966e-07 -388.82892 0 70900 -388.82892 -388.82892 -1.9816185e-06 -2.0136452e-06 -2.4113026e-06 -1.5199076e-06 -388.82892 0 71000 -388.82892 -388.82892 -5.7740183e-09 -4.5368798e-09 4.2808593e-09 -1.7066035e-08 -388.82892 0 71025 -388.82892 -388.82892 4.0980784e-09 5.7010351e-09 1.1860511e-09 5.407149e-09 -388.82892 0 Loop time of 0.704862 on 1 procs for 892 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 = -388.81859229 -388.828917968 -388.828917968 Force two-norm initial, final = 0.839416 1.34555e-11 Force max component initial, final = 0.6995 6.792e-12 Final line search alpha, max atom move = 1 6.792e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52881 | 0.52881 | 0.52881 | 0.0 | 75.02 Neigh | 0.04822 | 0.04822 | 0.04822 | 0.0 | 6.84 Comm | 0.021289 | 0.021289 | 0.021289 | 0.0 | 3.02 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.11 Other | | 0.1056 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 130 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 : 71025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71025 -388.92719 -388.92719 -345.81444 -198.34494 -91.910876 -747.1875 -388.92719 0 71100 -388.93996 -388.93996 -11.855498 -16.017905 -3.5139103 -16.03468 -388.93996 0 71200 -388.94054 -388.94054 -2.4201973 -15.955737 1.7512538 6.9438913 -388.94054 0 71300 -388.94059 -388.94059 1.5783216 2.2188818 0.70208199 1.8140011 -388.94059 0 71400 -388.94059 -388.94059 0.34006879 0.38278737 0.27851321 0.35890579 -388.94059 0 71500 -388.94059 -388.94059 0.0092102038 0.0063246766 0.033750056 -0.012444121 -388.94059 0 71528 -388.94059 -388.94059 -0.014034088 -0.014023803 0.0094322996 -0.03751076 -388.94059 0 Loop time of 0.354419 on 1 procs for 503 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 = -388.927193059 -388.940591535 -388.940591535 Force two-norm initial, final = 0.966403 5.16869e-05 Force max component initial, final = 0.890201 4.47089e-05 Final line search alpha, max atom move = 1 4.47089e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25698 | 0.25698 | 0.25698 | 0.0 | 72.51 Neigh | 0.049327 | 0.049327 | 0.049327 | 0.0 | 13.92 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 3.85 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.14 Other | | 0.03387 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 141 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 : 71528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71528 -389.0564 -389.0564 -418.32015 -273.07196 -134.31133 -847.57717 -389.0564 0 71600 -389.06885 -389.06885 -66.03959 -114.56225 3.8246733 -87.381197 -389.06885 0 71700 -389.06927 -389.06927 0.91488676 -6.1002814 8.278666 0.56627564 -389.06927 0 71800 -389.06928 -389.06928 -4.4245688 -1.6765134 -2.1611053 -9.4360878 -389.06928 0 71900 -389.06928 -389.06928 0.00028894336 0.084139542 -0.18675324 0.10348053 -389.06928 0 72000 -389.06928 -389.06928 0.00059532351 0.001162773 -7.1500895e-05 0.00069469847 -389.06928 0 72100 -389.06928 -389.06928 0.00016342847 0.00012524982 0.00020912078 0.00015591482 -389.06928 0 72178 -389.06928 -389.06928 9.2695362e-08 1.0668395e-06 -1.3541147e-06 5.653613e-07 -389.06928 0 Loop time of 0.939512 on 1 procs for 650 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 = -389.056395276 -389.069283616 -389.069283616 Force two-norm initial, final = 1.11589 3.0059e-09 Force max component initial, final = 1.00878 1.61008e-09 Final line search alpha, max atom move = 1 1.61008e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69724 | 0.69724 | 0.69724 | 0.0 | 74.21 Neigh | 0.090521 | 0.090521 | 0.090521 | 0.0 | 9.63 Comm | 0.033991 | 0.033991 | 0.033991 | 0.0 | 3.62 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.07 Other | | 0.117 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72178 -389.19819 -389.19819 -359.50916 -203.27743 -121.07802 -754.17203 -389.19819 0 72200 -389.20693 -389.20693 10.056481 32.25048 22.645641 -24.726678 -389.20693 0 72300 -389.20779 -389.20779 10.250542 23.566831 -6.2683221 13.453117 -389.20779 0 72400 -389.2078 -389.2078 1.7258242 3.289322 0.46238587 1.4257647 -389.2078 0 72500 -389.20782 -389.20782 1.4982402 0.46803931 2.5866317 1.4400496 -389.20782 0 72600 -389.20782 -389.20782 0.14752809 0.18341578 0.079547051 0.17962144 -389.20782 0 72700 -389.20782 -389.20782 0.1196791 0.38811801 -0.04289171 0.013810994 -389.20782 0 72800 -389.20782 -389.20782 0.024264607 0.039261656 0.0011014527 0.032430714 -389.20782 0 72900 -389.20782 -389.20782 0.0035489413 0.088490409 -0.056732106 -0.021111478 -389.20782 0 73000 -389.20782 -389.20782 0.0016174718 0.0023421505 -0.00010133603 0.002611601 -389.20782 0 73077 -389.20782 -389.20782 -1.7879947e-05 -3.5480098e-06 -2.2551062e-05 -2.754077e-05 -389.20782 0 Loop time of 1.29335 on 1 procs for 899 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 = -389.198191297 -389.207821637 -389.207821637 Force two-norm initial, final = 0.989567 4.45692e-08 Force max component initial, final = 0.896771 3.27518e-08 Final line search alpha, max atom move = 1 3.27518e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 79.69 Neigh | 0.062889 | 0.062889 | 0.062889 | 0.0 | 4.86 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 2.97 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.08 Other | | 0.1602 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73077 -389.33541 -389.33541 -231.16442 -33.497489 -44.216017 -615.77975 -389.33541 0 73100 -389.34148 -389.34148 18.027365 18.261272 16.508752 19.31207 -389.34148 0 73200 -389.34223 -389.34223 -3.0093288 0.30785703 -9.2148119 -0.12103161 -389.34223 0 73300 -389.34225 -389.34225 -1.8576158 -2.9586503 -1.4169095 -1.1972877 -389.34225 0 73400 -389.34225 -389.34225 0.029699533 0.053735656 0.059738119 -0.024375177 -389.34225 0 73476 -389.34225 -389.34225 0.0061636947 0.0033292423 0.010902303 0.004259539 -389.34225 0 Loop time of 0.325545 on 1 procs for 399 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 = -389.335405532 -389.34225213 -389.34225213 Force two-norm initial, final = 0.783901 3.83539e-05 Force max component initial, final = 0.731734 1.29501e-05 Final line search alpha, max atom move = 1 1.29501e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23507 | 0.23507 | 0.23507 | 0.0 | 72.21 Neigh | 0.050686 | 0.050686 | 0.050686 | 0.0 | 15.57 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 3.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.13 Other | | 0.02806 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73476 -389.45632 -389.45632 -127.01809 84.662903 2.3651372 -468.0823 -389.45632 0 73500 -389.46034 -389.46034 -114.1251 -112.0205 -117.02718 -113.32762 -389.46034 0 73600 -389.46076 -389.46076 -41.024844 -38.237483 -54.507626 -30.329422 -389.46076 0 73700 -389.46077 -389.46077 -2.082279 0.98795558 -5.0137979 -2.2209947 -389.46077 0 73800 -389.46077 -389.46077 0.062627773 0.13002307 0.13475233 -0.076892088 -389.46077 0 73900 -389.46077 -389.46077 0.043426767 0.074471556 0.043458061 0.012350683 -389.46077 0 74000 -389.46077 -389.46077 0.0056580283 0.0053847656 0.0048375326 0.0067517866 -389.46077 0 74100 -389.46077 -389.46077 8.4487782e-05 0.00023429245 -7.1519947e-05 9.0690841e-05 -389.46077 0 74200 -389.46077 -389.46077 4.767135e-05 -0.00021317686 0.00031771002 3.8480889e-05 -389.46077 0 74300 -389.46077 -389.46077 2.4139609e-07 3.821802e-09 4.8710811e-07 2.3325836e-07 -389.46077 0 74347 -389.46077 -389.46077 7.7602077e-09 1.1964685e-08 1.4609317e-08 -3.2933793e-09 -389.46077 0 Loop time of 0.82773 on 1 procs for 871 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 = -389.456321535 -389.460772549 -389.460772549 Force two-norm initial, final = 0.608 2.37623e-11 Force max component initial, final = 0.55599 1.73487e-11 Final line search alpha, max atom move = 1 1.73487e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6974 | 0.6974 | 0.6974 | 0.0 | 84.25 Neigh | 0.034805 | 0.034805 | 0.034805 | 0.0 | 4.20 Comm | 0.020862 | 0.020862 | 0.020862 | 0.0 | 2.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.07365 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 110 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 : 74347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74347 -389.55138 -389.55138 -99.022846 95.057547 21.90544 -414.03152 -389.55138 0 74400 -389.55393 -389.55393 -4.0080259 -4.0332281 -3.4462709 -4.5445786 -389.55393 0 74500 -389.55398 -389.55398 -0.29166566 -0.018113286 -0.41576946 -0.44111425 -389.55398 0 74600 -389.55398 -389.55398 -0.455325 -0.77526379 -0.30294243 -0.28776878 -389.55398 0 74700 -389.55398 -389.55398 0.23286385 0.068181632 0.011138743 0.61927117 -389.55398 0 74800 -389.55398 -389.55398 -0.014070876 -0.02982648 -0.015009171 0.002623023 -389.55398 0 74900 -389.55398 -389.55398 -0.059224969 -0.057389959 -0.073111919 -0.04717303 -389.55398 0 75000 -389.55398 -389.55398 -0.029975296 -0.0077601273 -0.031997344 -0.050168415 -389.55398 0 75100 -389.55398 -389.55398 0.0015427294 0.0024062302 0.0017833821 0.00043857575 -389.55398 0 75200 -389.55398 -389.55398 6.0110676e-05 8.2581598e-05 2.1330551e-05 7.6419881e-05 -389.55398 0 75300 -389.55398 -389.55398 1.0479996e-07 3.8652159e-08 2.8817482e-08 2.4693023e-07 -389.55398 0 75359 -389.55398 -389.55398 4.7698689e-09 3.9021036e-09 3.0437127e-09 7.3637905e-09 -389.55398 0 Loop time of 0.631771 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551375434 -389.553976133 -389.553976133 Force two-norm initial, final = 0.532855 1.14119e-11 Force max component initial, final = 0.491662 8.74729e-12 Final line search alpha, max atom move = 1 8.74729e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51916 | 0.51916 | 0.51916 | 0.0 | 82.18 Neigh | 0.021771 | 0.021771 | 0.021771 | 0.0 | 3.45 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 3.51 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.15 Other | | 0.06751 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 75359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75359 -389.61405 -389.61405 -112.43914 0.97451092 32.284201 -370.57612 -389.61405 0 75400 -389.61546 -389.61546 -8.7292537 -14.20152 -6.8474697 -5.1387713 -389.61546 0 75500 -389.61552 -389.61552 0.91084091 -2.067388 2.8924936 1.9074172 -389.61552 0 75600 -389.61553 -389.61553 -0.21888439 -0.287096 -0.20788891 -0.16166826 -389.61553 0 75700 -389.61553 -389.61553 -0.00060741987 0.0028882186 0.014827497 -0.019537975 -389.61553 0 75800 -389.61553 -389.61553 5.3233672e-05 5.4262623e-05 5.0939481e-05 5.449891e-05 -389.61553 0 75893 -389.61553 -389.61553 -7.5513011e-08 -5.3969216e-08 -8.7666313e-08 -8.4903505e-08 -389.61553 0 Loop time of 0.349281 on 1 procs for 534 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 = -389.614050937 -389.615527658 -389.615527658 Force two-norm initial, final = 0.455037 2.10037e-10 Force max component initial, final = 0.440001 1.04063e-10 Final line search alpha, max atom move = 1 1.04063e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27702 | 0.27702 | 0.27702 | 0.0 | 79.31 Neigh | 0.023268 | 0.023268 | 0.023268 | 0.0 | 6.66 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 3.57 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.14 Other | | 0.03592 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75893 -389.64702 -389.64702 -48.537678 -41.774654 45.27628 -149.11466 -389.64702 0 75900 -389.64715 -389.64715 -7.9131219 -8.7959889 -9.0063781 -5.9369986 -389.64715 0 76000 -389.64723 -389.64723 -0.12743239 -0.12954177 -0.18163412 -0.071121284 -389.64723 0 76100 -389.64723 -389.64723 -0.0039303572 -0.0071570717 0.035692952 -0.040326952 -389.64723 0 76200 -389.64723 -389.64723 -0.008426312 -0.0076232814 -0.008710339 -0.0089453156 -389.64723 0 76300 -389.64723 -389.64723 -0.00018054484 -5.1297044e-05 -0.00012357368 -0.00036676379 -389.64723 0 76400 -389.64723 -389.64723 1.6149565e-08 1.4998381e-08 1.6850083e-08 1.6600229e-08 -389.64723 0 76470 -389.64723 -389.64723 1.3981879e-08 1.3369287e-08 1.3276688e-08 1.5299661e-08 -389.64723 0 Loop time of 0.690634 on 1 procs for 577 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 = -389.647018627 -389.647234623 -389.647234623 Force two-norm initial, final = 0.195612 2.95744e-11 Force max component initial, final = 0.177022 1.81649e-11 Final line search alpha, max atom move = 1 1.81649e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5408 | 0.5408 | 0.5408 | 0.0 | 78.31 Neigh | 0.030056 | 0.030056 | 0.030056 | 0.0 | 4.35 Comm | 0.040948 | 0.040948 | 0.040948 | 0.0 | 5.93 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.07819 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 38 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 : 76470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76470 -389.6542 -389.6542 -6.9138385 -55.434876 61.140701 -26.44734 -389.6542 0 76500 -389.65421 -389.65421 -0.85851801 -1.5948685 0.11421137 -1.0948969 -389.65421 0 76600 -389.65421 -389.65421 -0.73511018 -1.2871366 0.088624565 -1.0068185 -389.65421 0 76700 -389.65421 -389.65421 -0.31939877 -0.44080084 -0.0040292019 -0.51336625 -389.65421 0 76800 -389.65421 -389.65421 -0.29924198 -0.62346064 0.097491732 -0.37175705 -389.65421 0 76900 -389.65421 -389.65421 -0.0050392427 0.004324419 -0.022763017 0.0033208694 -389.65421 0 77000 -389.65421 -389.65421 0.014607211 0.017698446 0.018376769 0.0077464172 -389.65421 0 77100 -389.65421 -389.65421 -0.0074263724 -0.0061086475 -0.0011199257 -0.015050544 -389.65421 0 77191 -389.65421 -389.65421 0.0052836298 0.0058217597 0.0048471649 0.0051819647 -389.65421 0 Loop time of 0.466416 on 1 procs for 721 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 = -389.654199143 -389.654210592 -389.654210592 Force two-norm initial, final = 0.103038 1.09064e-05 Force max component initial, final = 0.0725788 6.91134e-06 Final line search alpha, max atom move = 1 6.91134e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40065 | 0.40065 | 0.40065 | 0.0 | 85.90 Neigh | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.37 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 3.17 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.14 Other | | 0.04847 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 77191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77191 -389.64361 -389.64361 12.533712 4.1540873 -8.3493034 41.796353 -389.64361 0 77200 -389.64361 -389.64361 -1.66175 -0.98964787 0.39074908 -4.3863513 -389.64361 0 77300 -389.64362 -389.64362 -0.43127422 -0.54264708 -0.45107247 -0.30010312 -389.64362 0 77400 -389.64362 -389.64362 -0.12837259 -0.032300874 -0.31216814 -0.040648749 -389.64362 0 77500 -389.64362 -389.64362 -0.051406239 -0.053702359 -0.039545517 -0.060970842 -389.64362 0 77600 -389.64362 -389.64362 0.089396284 0.088774678 0.047740318 0.13167386 -389.64362 0 77679 -389.64362 -389.64362 -0.00111592 -0.00016410769 -0.0020463888 -0.0011372636 -389.64362 0 Loop time of 0.373289 on 1 procs for 488 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 = -389.643605762 -389.643620577 -389.643620577 Force two-norm initial, final = 0.0517838 2.91861e-06 Force max component initial, final = 0.0496151 2.4293e-06 Final line search alpha, max atom move = 1 2.4293e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32632 | 0.32632 | 0.32632 | 0.0 | 87.42 Neigh | 0.0041082 | 0.0041082 | 0.0041082 | 0.0 | 1.10 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 2.70 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.12 Other | | 0.03224 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 77679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77679 -389.62834 -389.62834 22.543382 -72.944706 72.593876 67.980976 -389.62834 0 77700 -389.62839 -389.62839 0.92544417 0.65791212 1.1130751 1.0053453 -389.62839 0 77800 -389.62839 -389.62839 -0.95107585 -0.21274275 -1.0808009 -1.5596839 -389.62839 0 77900 -389.62839 -389.62839 -0.31119473 -0.2223305 -0.40316786 -0.30808584 -389.62839 0 78000 -389.62839 -389.62839 -0.061029127 -0.056182586 0.062079158 -0.18898395 -389.62839 0 78100 -389.62839 -389.62839 0.0075989973 0.0082534445 0.0077031915 0.0068403559 -389.62839 0 78200 -389.62839 -389.62839 -0.0011760341 -0.0014093345 -0.0010930436 -0.0010257241 -389.62839 0 78300 -389.62839 -389.62839 1.2363862e-06 1.451924e-06 1.115304e-06 1.1419305e-06 -389.62839 0 78400 -389.62839 -389.62839 -5.6819218e-09 -8.2428603e-09 -1.1620339e-08 2.817434e-09 -389.62839 0 78500 -389.62839 -389.62839 4.8279097e-09 -6.187811e-09 1.752385e-09 1.8919155e-08 -389.62839 0 78508 -389.62839 -389.62839 -1.538407e-10 1.220312e-09 6.08222e-10 -2.2900561e-09 -389.62839 0 Loop time of 1.1776 on 1 procs for 829 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 = -389.628342462 -389.628393305 -389.628393305 Force two-norm initial, final = 0.14752 7.2672e-12 Force max component initial, final = 0.0865917 2.71838e-12 Final line search alpha, max atom move = 1 2.71838e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 86.59 Neigh | 0.0085464 | 0.0085464 | 0.0085464 | 0.0 | 0.73 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 1.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.08 Other | | 0.1277 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 78508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78508 -389.60073 -389.60073 29.882352 -119.50566 67.2152 141.93752 -389.60073 0 78600 -389.6009 -389.6009 -0.36284204 -0.021662055 1.2791309 -2.3459949 -389.6009 0 78700 -389.6009 -389.6009 -0.81155826 -0.96933716 -0.64765325 -0.81768437 -389.6009 0 78800 -389.6009 -389.6009 -0.019048365 -0.017943124 -0.023321826 -0.015880144 -389.6009 0 78900 -389.6009 -389.6009 -0.00029702345 -0.0019125318 -0.00040529245 0.0014267539 -389.6009 0 79000 -389.6009 -389.6009 -1.2190027e-05 -9.8243836e-06 -1.4136797e-05 -1.26089e-05 -389.6009 0 79100 -389.6009 -389.6009 -1.9641828e-08 -1.9942462e-07 4.7602482e-08 9.2896657e-08 -389.6009 0 79184 -389.6009 -389.6009 6.9274062e-09 4.4233329e-09 7.650639e-09 8.7082466e-09 -389.6009 0 Loop time of 0.625587 on 1 procs for 676 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600725145 -389.600904903 -389.600904903 Force two-norm initial, final = 0.236919 1.54049e-11 Force max component initial, final = 0.168497 1.03365e-11 Final line search alpha, max atom move = 1 1.03365e-11 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52214 | 0.52214 | 0.52214 | 0.0 | 83.46 Neigh | 0.015712 | 0.015712 | 0.015712 | 0.0 | 2.51 Comm | 0.031567 | 0.031567 | 0.031567 | 0.0 | 5.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.12 Other | | 0.05531 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 79184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79184 -389.56689 -389.56689 3.4985158 -201.50273 41.389255 170.60902 -389.56689 0 79200 -389.56708 -389.56708 -4.1781637 -3.2928827 -4.3607515 -4.880857 -389.56708 0 79300 -389.56712 -389.56712 -0.071448136 0.77538651 -0.6437686 -0.34596231 -389.56712 0 79400 -389.56712 -389.56712 0.092286776 0.2186422 0.29534858 -0.23713045 -389.56712 0 79500 -389.56713 -389.56713 -0.16674954 -0.39591429 0.080788312 -0.18512264 -389.56713 0 79600 -389.56713 -389.56713 0.010449495 -0.02503689 0.040193334 0.016192042 -389.56713 0 79700 -389.56713 -389.56713 -0.0079618079 -0.013448403 -0.0085079797 -0.001929041 -389.56713 0 79800 -389.56713 -389.56713 2.1362107e-05 -5.3579237e-05 4.3506733e-05 7.4158825e-05 -389.56713 0 79814 -389.56713 -389.56713 9.1195298e-05 0.00010495834 7.5056202e-05 9.3571354e-05 -389.56713 0 Loop time of 0.436698 on 1 procs for 630 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 = -389.566885205 -389.567125089 -389.567125089 Force two-norm initial, final = 0.319432 1.90184e-07 Force max component initial, final = 0.239218 1.24637e-07 Final line search alpha, max atom move = 1 1.24637e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36238 | 0.36238 | 0.36238 | 0.0 | 82.98 Neigh | 0.010739 | 0.010739 | 0.010739 | 0.0 | 2.46 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 3.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.14 Other | | 0.04756 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 79814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79814 -389.53123 -389.53123 -33.506988 -240.69887 -6.8885636 147.06647 -389.53123 0 79900 -389.53142 -389.53142 0.85441338 0.82770389 1.1081628 0.62737351 -389.53142 0 80000 -389.53142 -389.53142 -0.18333787 -0.43738884 0.14056478 -0.25318954 -389.53142 0 80100 -389.53142 -389.53142 -0.0010301022 -0.0070936811 -0.0036121298 0.0076155041 -389.53142 0 80153 -389.53142 -389.53142 0.0041779828 0.0034357826 0.0035645397 0.0055336262 -389.53142 0 Loop time of 0.447826 on 1 procs for 339 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 = -389.531227492 -389.531423237 -389.531423237 Force two-norm initial, final = 0.336207 1.0804e-05 Force max component initial, final = 0.285753 6.56762e-06 Final line search alpha, max atom move = 1 6.56762e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37966 | 0.37966 | 0.37966 | 0.0 | 84.78 Neigh | 0.014563 | 0.014563 | 0.014563 | 0.0 | 3.25 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 5.62 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.08 Other | | 0.028 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 80153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80153 -389.49614 -389.49614 -44.730463 -163.21856 -55.592919 84.620088 -389.49614 0 80200 -389.49622 -389.49622 1.6479295 2.4631128 -5.6186956 8.0993713 -389.49622 0 80300 -389.49623 -389.49623 1.9097889 4.6899876 -0.46895451 1.5083336 -389.49623 0 80400 -389.49623 -389.49623 0.91422326 0.76693278 0.72856871 1.2471683 -389.49623 0 80500 -389.49623 -389.49623 0.38578313 0.67705314 -0.017384181 0.49768044 -389.49623 0 80600 -389.49623 -389.49623 0.069449681 0.11077593 0.17445175 -0.076878633 -389.49623 0 80700 -389.49623 -389.49623 0.29084725 0.28568665 0.32466747 0.26218764 -389.49623 0 80800 -389.49623 -389.49623 0.10469518 0.1277715 0.088828156 0.097485893 -389.49623 0 80900 -389.49623 -389.49623 0.0093167784 0.006219072 0.012043272 0.0096879915 -389.49623 0 81000 -389.49623 -389.49623 5.7440575e-07 0.00045469647 -0.00023227276 -0.00022070049 -389.49623 0 81100 -389.49623 -389.49623 -1.0092164e-06 -1.1201136e-06 -9.5448261e-07 -9.5305287e-07 -389.49623 0 81200 -389.49623 -389.49623 -3.454948e-09 -4.3028141e-09 -2.0555589e-09 -4.0064711e-09 -389.49623 0 81239 -389.49623 -389.49623 -3.3705092e-10 -2.2824959e-09 -7.5431166e-10 2.0256548e-09 -389.49623 0 Loop time of 1.10283 on 1 procs for 1086 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 = -389.496135664 -389.496227038 -389.496227038 Force two-norm initial, final = 0.229245 4.80724e-12 Force max component initial, final = 0.193765 2.71002e-12 Final line search alpha, max atom move = 1 2.71002e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92871 | 0.92871 | 0.92871 | 0.0 | 84.21 Neigh | 0.0063529 | 0.0063529 | 0.0063529 | 0.0 | 0.58 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 2.30 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.10 Other | | 0.141 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 81239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81239 -389.46619 -389.46619 33.840206 33.469061 -51.830685 119.88224 -389.46619 0 81300 -389.46632 -389.46632 -1.2940581 -8.2343437 0.52188975 3.8302798 -389.46632 0 81400 -389.46633 -389.46633 0.042005325 -0.017882479 0.15562488 -0.011726427 -389.46633 0 81500 -389.46633 -389.46633 0.28043086 0.18059952 0.15234728 0.50834578 -389.46633 0 81600 -389.46633 -389.46633 -0.0097828311 -0.0095151722 -0.01597869 -0.0038546309 -389.46633 0 81700 -389.46633 -389.46633 -0.00608235 -0.0082708935 -0.001463276 -0.0085128805 -389.46633 0 81800 -389.46633 -389.46633 7.9238134e-06 2.9822255e-06 7.3019572e-06 1.3487258e-05 -389.46633 0 81900 -389.46633 -389.46633 -1.5191924e-06 7.5609817e-08 -3.1389216e-06 -1.4942653e-06 -389.46633 0 82000 -389.46633 -389.46633 3.2373125e-07 3.5378897e-07 2.7475993e-07 3.4264485e-07 -389.46633 0 82100 -389.46633 -389.46633 -6.3985938e-09 -1.5574452e-08 -7.7433288e-09 4.121999e-09 -389.46633 0 82200 -389.46633 -389.46633 -5.4507538e-10 4.2406961e-10 -1.5010256e-09 -5.5827011e-10 -389.46633 0 82215 -389.46633 -389.46633 -8.182823e-10 -7.8945261e-10 -7.9918866e-10 -8.6620562e-10 -389.46633 0 Loop time of 1.08631 on 1 procs for 976 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 = -389.466189439 -389.466329892 -389.466329892 Force two-norm initial, final = 0.163192 1.93938e-12 Force max component initial, final = 0.142313 1.0282e-12 Final line search alpha, max atom move = 1 1.0282e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83 | 0.83 | 0.83 | 0.0 | 76.41 Neigh | 0.010197 | 0.010197 | 0.010197 | 0.0 | 0.94 Comm | 0.071698 | 0.071698 | 0.071698 | 0.0 | 6.60 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.10 Other | | 0.1732 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 82215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82215 -389.44621 -389.44621 91.219208 172.04845 -39.853494 141.46267 -389.44621 0 82300 -389.44638 -389.44638 0.60136534 -0.36463034 2.0512349 0.11749143 -389.44638 0 82400 -389.44639 -389.44639 0.0074305684 -0.010322707 -0.0038288843 0.036443297 -389.44639 0 82500 -389.44639 -389.44639 -0.1644364 -0.1462763 -0.18337863 -0.16365427 -389.44639 0 82600 -389.44639 -389.44639 0.076548138 0.072773388 0.07553512 0.081335904 -389.44639 0 82700 -389.44639 -389.44639 6.0145068e-05 -0.00056614144 -0.00014280016 0.0008893768 -389.44639 0 82800 -389.44639 -389.44639 1.6129473e-06 2.252684e-06 5.2763136e-06 -2.6901556e-06 -389.44639 0 82900 -389.44639 -389.44639 3.1316522e-06 3.4785496e-06 3.4377704e-06 2.4786366e-06 -389.44639 0 83000 -389.44639 -389.44639 2.8046857e-08 2.3897631e-08 2.0334393e-08 3.9908546e-08 -389.44639 0 83069 -389.44639 -389.44639 -3.6795239e-08 -1.8997822e-08 -3.2488782e-08 -5.8899113e-08 -389.44639 0 Loop time of 1.10585 on 1 procs for 854 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 = -389.446208399 -389.446385119 -389.446385119 Force two-norm initial, final = 0.270413 8.37096e-11 Force max component initial, final = 0.204253 6.99249e-11 Final line search alpha, max atom move = 1 6.99249e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94379 | 0.94379 | 0.94379 | 0.0 | 85.35 Neigh | 0.033322 | 0.033322 | 0.033322 | 0.0 | 3.01 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 3.54 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.08 Other | | 0.08855 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 83069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83069 -389.43211 -389.43211 21.97092 -6.8139736 -32.27409 105.00082 -389.43211 0 83100 -389.43216 -389.43216 3.0404361 -3.4766748 2.5090327 10.08895 -389.43216 0 83200 -389.43217 -389.43217 -1.2569014 -2.3459952 -0.69088966 -0.73381941 -389.43217 0 83300 -389.43217 -389.43217 -0.89808404 -0.11340085 -1.3735611 -1.2072902 -389.43217 0 83400 -389.43217 -389.43217 -0.59646869 -1.0291841 -0.68139943 -0.07882254 -389.43217 0 83500 -389.43217 -389.43217 0.063671404 0.030115915 0.42877558 -0.26787728 -389.43217 0 83600 -389.43217 -389.43217 0.0012062265 0.002704699 -0.0031745379 0.0040885183 -389.43217 0 83700 -389.43217 -389.43217 0.00096725948 0.0010240589 0.00051578752 0.001361932 -389.43217 0 83800 -389.43217 -389.43217 -7.4981648e-09 -6.3546276e-07 -3.2208017e-07 9.3504844e-07 -389.43217 0 83900 -389.43217 -389.43217 2.1348666e-08 -1.8706374e-09 2.6456678e-08 3.9459957e-08 -389.43217 0 84000 -389.43217 -389.43217 8.2655245e-09 3.8628714e-08 3.5891235e-09 -1.7421264e-08 -389.43217 0 84100 -389.43217 -389.43217 4.659579e-09 8.1651116e-09 -6.7015384e-09 1.2515164e-08 -389.43217 0 84200 -389.43217 -389.43217 2.9438297e-10 6.6396693e-11 8.470352e-10 -3.0282981e-11 -389.43217 0 84226 -389.43217 -389.43217 -2.638075e-09 -3.4196861e-09 -2.0071153e-09 -2.4874237e-09 -389.43217 0 Loop time of 1.35256 on 1 procs for 1157 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 = -389.432106518 -389.432169042 -389.432169042 Force two-norm initial, final = 0.131414 5.62108e-12 Force max component initial, final = 0.124671 4.06051e-12 Final line search alpha, max atom move = 1 4.06051e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 85.63 Neigh | 0.0096977 | 0.0096977 | 0.0096977 | 0.0 | 0.72 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 1.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.09 Other | | 0.1583 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 84226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84226 -389.41813 -389.41813 40.647052 0.85703342 1.4601734 119.62395 -389.41813 0 84300 -389.4182 -389.4182 -0.39401299 -0.59036721 0.058046828 -0.64971858 -389.4182 0 84400 -389.41821 -389.41821 0.23901748 0.16439752 0.12210689 0.43054804 -389.41821 0 84500 -389.41821 -389.41821 0.023818672 0.013812975 0.042308253 0.015334788 -389.41821 0 84600 -389.41821 -389.41821 -0.0007661928 -0.039589431 -0.0073818841 0.044672737 -389.41821 0 84700 -389.41821 -389.41821 1.7576031e-05 4.2884469e-05 -4.0649588e-06 1.3908583e-05 -389.41821 0 84800 -389.41821 -389.41821 5.6458466e-07 -2.3647157e-05 2.8364337e-06 2.2504478e-05 -389.41821 0 84900 -389.41821 -389.41821 -2.809953e-06 -2.5207963e-06 -3.1508238e-06 -2.758239e-06 -389.41821 0 85000 -389.41821 -389.41821 1.7739982e-08 1.9394982e-08 1.2625334e-08 2.119963e-08 -389.41821 0 85019 -389.41821 -389.41821 -4.8646514e-08 -2.7156106e-08 -1.1562495e-07 -3.1584869e-09 -389.41821 0 Loop time of 1.06167 on 1 procs for 793 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 = -389.418127749 -389.418205375 -389.418205375 Force two-norm initial, final = 0.142928 1.46832e-10 Force max component initial, final = 0.142039 1.37306e-10 Final line search alpha, max atom move = 1 1.37306e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83009 | 0.83009 | 0.83009 | 0.0 | 78.19 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 2.42 Comm | 0.030143 | 0.030143 | 0.030143 | 0.0 | 2.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.07 Other | | 0.1748 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 85019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85019 -389.40953 -389.40953 -28.025556 -177.99095 11.313142 82.601142 -389.40953 0 85100 -389.4096 -389.4096 -1.1451344 -0.94249036 -0.77732437 -1.7155886 -389.4096 0 85200 -389.4096 -389.4096 -0.14415638 -0.15892673 -0.24700306 -0.026539334 -389.4096 0 85279 -389.4096 -389.4096 0.00047890006 -0.0020744131 0.002123278 0.0013878352 -389.4096 0 Loop time of 0.325434 on 1 procs for 260 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 = -389.409534717 -389.409598752 -389.409598752 Force two-norm initial, final = 0.233816 6.65694e-06 Force max component initial, final = 0.211356 2.5211e-06 Final line search alpha, max atom move = 1 2.5211e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28375 | 0.28375 | 0.28375 | 0.0 | 87.19 Neigh | 0.0057583 | 0.0057583 | 0.0057583 | 0.0 | 1.77 Comm | 0.0056589 | 0.0056589 | 0.0056589 | 0.0 | 1.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.08 Other | | 0.02997 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 85279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85279 -389.41107 -389.41107 11.554235 -80.543247 23.187867 92.018086 -389.41107 0 85300 -389.41112 -389.41112 4.6579077 3.788198 5.7814806 4.4040445 -389.41112 0 85400 -389.41113 -389.41113 -1.7011394 -1.8045952 -2.0218431 -1.2769797 -389.41113 0 85500 -389.41113 -389.41113 -0.017325685 -0.020064083 0.076347105 -0.10826008 -389.41113 0 85600 -389.41113 -389.41113 2.2386907e-05 0.0015878191 -0.0005127969 -0.0010078615 -389.41113 0 85700 -389.41113 -389.41113 5.503542e-05 0.00265833 -0.0026114626 0.00011823888 -389.41113 0 85800 -389.41113 -389.41113 1.1287325e-05 -5.7495922e-05 -0.00010339822 0.00019475611 -389.41113 0 85836 -389.41113 -389.41113 6.9895976e-07 -8.1687126e-06 1.8312523e-05 -8.0469312e-06 -389.41113 0 Loop time of 0.843789 on 1 procs for 557 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 = -389.411074332 -389.411131258 -389.411131258 Force two-norm initial, final = 0.148818 2.57527e-08 Force max component initial, final = 0.109264 2.17446e-08 Final line search alpha, max atom move = 1 2.17446e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7588 | 0.7588 | 0.7588 | 0.0 | 89.93 Neigh | 0.005317 | 0.005317 | 0.005317 | 0.0 | 0.63 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 1.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.07 Other | | 0.06456 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 85836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85836 -389.41893 -389.41893 101.31077 118.74814 33.615081 151.56909 -389.41893 0 85900 -389.41904 -389.41904 -1.5579721 -1.4758168 -2.2454928 -0.95260664 -389.41904 0 86000 -389.41905 -389.41905 -0.47454568 0.059944701 -0.23662444 -1.2469573 -389.41905 0 86100 -389.41905 -389.41905 -0.0076679165 -0.0099472528 -0.0066455594 -0.0064109373 -389.41905 0 86200 -389.41905 -389.41905 6.5686051e-05 0.0048496283 -0.0060607088 0.0014081387 -389.41905 0 86252 -389.41905 -389.41905 0.0022836977 0.0025497833 0.0020747267 0.002226583 -389.41905 0 Loop time of 0.550979 on 1 procs for 416 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 = -389.418925865 -389.419049041 -389.419049041 Force two-norm initial, final = 0.232806 4.71889e-06 Force max component initial, final = 0.17998 3.0279e-06 Final line search alpha, max atom move = 1 3.0279e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46778 | 0.46778 | 0.46778 | 0.0 | 84.90 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 2.74 Comm | 0.010256 | 0.010256 | 0.010256 | 0.0 | 1.86 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Other | | 0.0573 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 86252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86252 -389.42953 -389.42953 159.40277 220.98423 32.250592 224.97349 -389.42953 0 86300 -389.42983 -389.42983 -9.4436887 -21.202521 -20.316268 13.187723 -389.42983 0 86400 -389.42987 -389.42987 0.036198368 -0.039828249 0.40622802 -0.25780467 -389.42987 0 86500 -389.42987 -389.42987 0.031201337 0.03057416 0.04847761 0.014552241 -389.42987 0 86600 -389.42987 -389.42987 -0.00015475851 0.00072645977 9.3494069e-05 -0.0012842294 -389.42987 0 86619 -389.42987 -389.42987 -9.8091469e-05 -0.00046269103 0.0029870254 -0.0028186087 -389.42987 0 Loop time of 0.236737 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429533394 -389.429872137 -389.429872137 Force two-norm initial, final = 0.377571 4.9891e-06 Force max component initial, final = 0.267181 3.5488e-06 Final line search alpha, max atom move = 1 3.5488e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18803 | 0.18803 | 0.18803 | 0.0 | 79.43 Neigh | 0.01552 | 0.01552 | 0.01552 | 0.0 | 6.56 Comm | 0.0084169 | 0.0084169 | 0.0084169 | 0.0 | 3.56 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.13 Other | | 0.02437 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 86619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86619 -389.44187 -389.44187 160.56386 180.02045 20.2433 281.42782 -389.44187 0 86700 -389.44242 -389.44242 0.98095603 5.3977675 -4.1659483 1.7110488 -389.44242 0 86800 -389.44245 -389.44245 0.13893513 -0.64615887 0.42584135 0.6371229 -389.44245 0 86900 -389.44245 -389.44245 -0.1894728 -0.54814688 0.0093509759 -0.029622497 -389.44245 0 87000 -389.44245 -389.44245 0.029387506 0.048637098 -0.08315232 0.12267774 -389.44245 0 87100 -389.44245 -389.44245 0.0024247831 0.0027626799 0.0023593888 0.0021522807 -389.44245 0 87200 -389.44245 -389.44245 4.5989031e-05 4.110445e-05 8.8415577e-05 8.4470645e-06 -389.44245 0 87300 -389.44245 -389.44245 1.0952256e-05 1.0994537e-05 1.2333704e-05 9.528526e-06 -389.44245 0 87400 -389.44245 -389.44245 -4.5799219e-10 1.5094658e-08 -2.1168584e-09 -1.4351776e-08 -389.44245 0 87500 -389.44245 -389.44245 -9.9582289e-09 -1.120123e-08 -1.0746462e-08 -7.9269952e-09 -389.44245 0 87539 -389.44245 -389.44245 -4.8518347e-10 1.4934299e-09 4.3038872e-10 -3.379369e-09 -389.44245 0 Loop time of 1.0507 on 1 procs for 920 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 = -389.441870657 -389.442450964 -389.442450964 Force two-norm initial, final = 0.399102 5.31703e-12 Force max component initial, final = 0.334305 4.01404e-12 Final line search alpha, max atom move = 1 4.01404e-12 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85221 | 0.85221 | 0.85221 | 0.0 | 81.11 Neigh | 0.02864 | 0.02864 | 0.02864 | 0.0 | 2.73 Comm | 0.047001 | 0.047001 | 0.047001 | 0.0 | 4.47 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.08 Other | | 0.1218 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 Neighbor list builds = 80 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 : 87539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87539 -389.4541 -389.4541 160.69946 114.9777 20.102331 347.01836 -389.4541 0 87600 -389.45493 -389.45493 46.212527 22.338972 53.204917 63.093691 -389.45493 0 87700 -389.45504 -389.45504 -0.58548042 -1.5474536 -1.2009509 0.99196326 -389.45504 0 87800 -389.45504 -389.45504 0.39534092 0.22910547 0.23395671 0.72296058 -389.45504 0 87900 -389.45504 -389.45504 -0.040736415 -0.0042870617 -0.12101825 0.0030960667 -389.45504 0 88000 -389.45504 -389.45504 0.021957355 0.03969987 0.0044177287 0.021754467 -389.45504 0 88100 -389.45504 -389.45504 0.00028230595 0.00097119467 -0.00099148459 0.00086720778 -389.45504 0 88200 -389.45504 -389.45504 4.9442396e-05 -8.9491948e-05 0.00022849093 9.3282058e-06 -389.45504 0 88300 -389.45504 -389.45504 9.3029867e-06 1.0266602e-05 8.8759745e-06 8.7663832e-06 -389.45504 0 88400 -389.45504 -389.45504 -9.3522973e-09 3.5114529e-09 1.0721029e-08 -4.2289374e-08 -389.45504 0 88500 -389.45504 -389.45504 5.3776734e-10 -3.2866392e-12 1.3906512e-09 2.2593747e-10 -389.45504 0 88517 -389.45504 -389.45504 -1.1018606e-08 -9.3098434e-09 -1.4832363e-08 -8.9136107e-09 -389.45504 0 Loop time of 1.50149 on 1 procs for 978 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 = -389.454100446 -389.455044823 -389.455044823 Force two-norm initial, final = 0.436913 2.35623e-11 Force max component initial, final = 0.412334 1.76335e-11 Final line search alpha, max atom move = 1 1.76335e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 82.96 Neigh | 0.046818 | 0.046818 | 0.046818 | 0.0 | 3.12 Comm | 0.042178 | 0.042178 | 0.042178 | 0.0 | 2.81 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.07 Other | | 0.1656 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 95 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 : 88517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88517 -389.46396 -389.46396 80.090302 28.876008 22.559635 188.83526 -389.46396 0 88600 -389.46426 -389.46426 8.0729199 1.0413619 -7.1825559 30.359954 -389.46426 0 88700 -389.46428 -389.46428 -2.1203297 -1.7301954 -1.7919622 -2.8388314 -389.46428 0 88800 -389.46428 -389.46428 -0.051960877 -0.16045442 -0.082916992 0.087488781 -389.46428 0 88900 -389.46428 -389.46428 -0.082232632 -0.088507798 -0.077702665 -0.080487435 -389.46428 0 89000 -389.46428 -389.46428 -4.8052728e-06 0.00037316116 4.4306822e-05 -0.0004318838 -389.46428 0 89100 -389.46428 -389.46428 -1.5169565e-06 -2.8273637e-06 4.6430906e-06 -6.3665963e-06 -389.46428 0 89200 -389.46428 -389.46428 7.4098123e-10 -1.4125546e-09 -2.7548444e-09 6.3903427e-09 -389.46428 0 89206 -389.46428 -389.46428 2.1011237e-09 3.1855821e-09 3.7328792e-09 -6.1509029e-10 -389.46428 0 Loop time of 0.905373 on 1 procs for 689 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 = -389.463958953 -389.464280561 -389.464280561 Force two-norm initial, final = 0.229655 5.20315e-11 Force max component initial, final = 0.224455 1.10649e-11 Final line search alpha, max atom move = 1 1.10649e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70007 | 0.70007 | 0.70007 | 0.0 | 77.32 Neigh | 0.08735 | 0.08735 | 0.08735 | 0.0 | 9.65 Comm | 0.030635 | 0.030635 | 0.030635 | 0.0 | 3.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.08641 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 89206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89206 -389.46376 -389.46376 -54.789138 -53.198649 18.657512 -129.82628 -389.46376 0 89300 -389.46387 -389.46387 2.4785305 -0.2282878 6.8952346 0.76864477 -389.46387 0 89400 -389.46388 -389.46388 -0.14337784 -0.16470891 -0.11485961 -0.15056501 -389.46388 0 89500 -389.46388 -389.46388 -0.0051967742 0.0024815618 -0.0070698831 -0.011002001 -389.46388 0 89600 -389.46388 -389.46388 -7.1469601e-05 -0.0041008887 0.002944892 0.00094158791 -389.46388 0 89700 -389.46388 -389.46388 -1.055241e-08 -6.5719865e-08 4.25039e-08 -8.4412658e-09 -389.46388 0 89800 -389.46388 -389.46388 1.9988597e-08 2.2580204e-08 2.3066155e-08 1.4319432e-08 -389.46388 0 89900 -389.46388 -389.46388 7.3529951e-09 2.6180935e-09 5.1356209e-09 1.4305271e-08 -389.46388 0 89945 -389.46388 -389.46388 -4.0585578e-09 -8.543278e-09 -1.2230461e-08 8.5980657e-09 -389.46388 0 Loop time of 0.771884 on 1 procs for 739 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 = -389.463761699 -389.463877627 -389.463877627 Force two-norm initial, final = 0.169015 2.06244e-11 Force max component initial, final = 0.154349 1.45381e-11 Final line search alpha, max atom move = 1 1.45381e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65566 | 0.65566 | 0.65566 | 0.0 | 84.94 Neigh | 0.017267 | 0.017267 | 0.017267 | 0.0 | 2.24 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.57 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.07817 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 89945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89945 -389.44795 -389.44795 -173.89909 -132.74989 -4.7788901 -384.16848 -389.44795 0 90000 -389.44899 -389.44899 -3.5024878 -3.8029807 -3.4576713 -3.2468114 -389.44899 0 90100 -389.44909 -389.44909 3.190976 3.0407906 5.0482211 1.4839161 -389.44909 0 90200 -389.4491 -389.4491 -0.15853896 -0.08927507 -0.13831477 -0.24802705 -389.4491 0 90300 -389.4491 -389.4491 0.018753323 0.04085409 0.059772206 -0.044366327 -389.4491 0 90400 -389.4491 -389.4491 0.0016558826 -0.026975268 -0.058519783 0.090462699 -389.4491 0 90500 -389.4491 -389.4491 -0.00015032317 -0.00074570619 0.0012751991 -0.00098046244 -389.4491 0 90600 -389.4491 -389.4491 1.5149795e-06 4.64592e-06 5.8431513e-06 -5.9441328e-06 -389.4491 0 90700 -389.4491 -389.4491 -1.9465566e-06 -1.3753326e-06 -2.3192294e-06 -2.1451079e-06 -389.4491 0 90800 -389.4491 -389.4491 -8.3649866e-09 -1.4312554e-08 -6.545008e-09 -4.2373975e-09 -389.4491 0 90900 -389.4491 -389.4491 8.1037494e-09 1.0114937e-08 1.0051067e-08 4.1452438e-09 -389.4491 0 91000 -389.4491 -389.4491 -7.8938999e-09 -4.7937039e-09 -1.0846362e-08 -8.0416338e-09 -389.4491 0 91099 -389.4491 -389.4491 -2.1344013e-10 -8.4157903e-10 -8.680509e-10 1.0693095e-09 -389.4491 0 Loop time of 0.850203 on 1 procs for 1154 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 = -389.447946453 -389.449097255 -389.449097255 Force two-norm initial, final = 0.485182 2.30054e-12 Force max component initial, final = 0.456689 1.27145e-12 Final line search alpha, max atom move = 1 1.27145e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68484 | 0.68484 | 0.68484 | 0.0 | 80.55 Neigh | 0.029221 | 0.029221 | 0.029221 | 0.0 | 3.44 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 3.37 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.14 Other | | 0.1061 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 91099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91099 -389.41427 -389.41427 -115.63681 -132.24299 -2.6137823 -212.05366 -389.41427 0 91100 -389.41429 -389.41429 33.913195 27.316596 105.68135 -31.258354 -389.41429 0 91200 -389.41455 -389.41455 -1.1696507 -1.1665567 -1.470833 -0.87156247 -389.41455 0 91300 -389.41456 -389.41456 1.5071751 1.4563423 1.222658 1.8425249 -389.41456 0 91400 -389.41456 -389.41456 0.39583241 0.40256368 0.43388749 0.35104606 -389.41456 0 91500 -389.41456 -389.41456 -0.055746114 0.0016251393 -0.06434411 -0.10451937 -389.41456 0 91600 -389.41456 -389.41456 -0.015021998 -0.020643357 -0.021464912 -0.0029577235 -389.41456 0 91700 -389.41456 -389.41456 -0.097265047 -0.14188821 -0.050400264 -0.099506669 -389.41456 0 91800 -389.41456 -389.41456 -0.024517451 -0.0238523 -0.033415382 -0.016284669 -389.41456 0 91900 -389.41456 -389.41456 9.1423708e-08 -1.2562602e-06 -2.3697914e-06 3.9003228e-06 -389.41456 0 92000 -389.41456 -389.41456 -1.8687934e-08 8.5519298e-07 -1.0828782e-06 1.716214e-07 -389.41456 0 92063 -389.41456 -389.41456 -2.7961919e-08 -1.0450731e-08 -2.1828382e-08 -5.1606644e-08 -389.41456 0 Loop time of 0.987722 on 1 procs for 964 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 = -389.414268749 -389.414555434 -389.414555434 Force two-norm initial, final = 0.299275 7.18618e-11 Force max component initial, final = 0.251991 6.13295e-11 Final line search alpha, max atom move = 1 6.13295e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8416 | 0.8416 | 0.8416 | 0.0 | 85.21 Neigh | 0.01831 | 0.01831 | 0.01831 | 0.0 | 1.85 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 2.41 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.11 Other | | 0.1027 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 92063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92063 -389.35223 -389.35223 14.992561 -77.734623 -8.3253206 131.03763 -389.35223 0 92100 -389.3532 -389.3532 -4.6514628 -3.5619856 -6.0883957 -4.3040072 -389.3532 0 92200 -389.35322 -389.35322 -0.73030445 -1.432428 0.31407476 -1.0725601 -389.35322 0 92300 -389.35322 -389.35322 -0.24746061 -1.2071694 0.4391873 0.025600245 -389.35322 0 92400 -389.35322 -389.35322 0.376579 0.54815456 0.33591807 0.24566437 -389.35322 0 92500 -389.35322 -389.35322 0.0021772448 0.015431873 -0.022097642 0.013197503 -389.35322 0 92595 -389.35322 -389.35322 -0.00059449125 -0.00038685085 -0.00087504794 -0.00052157497 -389.35322 0 Loop time of 0.723598 on 1 procs for 532 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 = -389.352226493 -389.353221402 -389.353221402 Force two-norm initial, final = 0.217504 1.93651e-06 Force max component initial, final = 0.155689 1.03965e-06 Final line search alpha, max atom move = 1 1.03965e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57091 | 0.57091 | 0.57091 | 0.0 | 78.90 Neigh | 0.029364 | 0.029364 | 0.029364 | 0.0 | 4.06 Comm | 0.056043 | 0.056043 | 0.056043 | 0.0 | 7.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.08 Other | | 0.06664 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 92595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92595 -389.26293 -389.26293 150.49405 6.6927594 6.9592643 437.83012 -389.26293 0 92600 -389.2651 -389.2651 -325.85519 -659.45198 -605.1042 286.99061 -389.2651 0 92700 -389.26647 -389.26647 8.4085916 8.6836916 18.049039 -1.506956 -389.26647 0 92800 -389.26651 -389.26651 0.34199987 0.41386836 0.4122814 0.19984986 -389.26651 0 92900 -389.26651 -389.26651 0.26505815 0.092651923 0.061006766 0.64151576 -389.26651 0 93000 -389.26651 -389.26651 0.18288544 0.15067274 0.2937143 0.10426928 -389.26651 0 93100 -389.26651 -389.26651 0.22985231 0.084908601 -0.071040335 0.67568867 -389.26651 0 93200 -389.26651 -389.26651 0.22033807 0.060936713 0.25082688 0.34925062 -389.26651 0 93300 -389.26651 -389.26651 -0.040654271 -0.095237292 0.063282654 -0.090008177 -389.26651 0 93400 -389.26651 -389.26651 -7.2150476e-05 -0.0037134022 0.0063756907 -0.0028787399 -389.26651 0 93500 -389.26651 -389.26651 -2.3065162e-05 -2.8089312e-05 -5.9965557e-05 1.8859384e-05 -389.26651 0 93600 -389.26651 -389.26651 6.4780844e-07 8.8574905e-07 6.7879517e-07 3.7888108e-07 -389.26651 0 93700 -389.26651 -389.26651 4.8757159e-08 5.7352699e-08 3.5824328e-08 5.3094451e-08 -389.26651 0 93756 -389.26651 -389.26651 -3.9300902e-10 -2.0552169e-08 -3.8379728e-08 5.775287e-08 -389.26651 0 Loop time of 1.50865 on 1 procs for 1161 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 = -389.262933225 -389.266505668 -389.266505668 Force two-norm initial, final = 0.561864 8.62023e-11 Force max component initial, final = 0.520222 6.86083e-11 Final line search alpha, max atom move = 1 6.86083e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 84.57 Neigh | 0.058001 | 0.058001 | 0.058001 | 0.0 | 3.84 Comm | 0.040817 | 0.040817 | 0.040817 | 0.0 | 2.71 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.08 Other | | 0.1325 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 93756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93756 -389.15694 -389.15694 280.61257 120.57636 53.962042 667.29932 -389.15694 0 93800 -389.16318 -389.16318 24.325647 30.956449 12.782086 29.238406 -389.16318 0 93900 -389.16334 -389.16334 -1.4330198 -0.6934833 -1.6753514 -1.9302246 -389.16334 0 94000 -389.16334 -389.16334 -0.52393132 -1.3885835 0.15236786 -0.33557835 -389.16334 0 94100 -389.16334 -389.16334 -0.61054712 -0.50589364 -1.0637925 -0.26195525 -389.16334 0 94200 -389.16334 -389.16334 0.0019145013 0.00041782747 -0.010556251 0.015881928 -389.16334 0 94300 -389.16334 -389.16334 0.019365003 0.019665727 0.018089606 0.020339675 -389.16334 0 94400 -389.16334 -389.16334 -0.00014826083 -1.3511383e-06 0.00018267196 -0.0006261033 -389.16334 0 94500 -389.16334 -389.16334 2.0041444e-06 -5.0086223e-06 9.3892676e-06 1.6317881e-06 -389.16334 0 94600 -389.16334 -389.16334 3.245777e-08 1.2564216e-06 -1.5565569e-06 3.9750865e-07 -389.16334 0 94700 -389.16334 -389.16334 2.0800486e-08 3.1567153e-08 2.1138603e-08 9.6957021e-09 -389.16334 0 94730 -389.16334 -389.16334 1.2980922e-09 -6.7296403e-10 1.4399503e-10 4.4232455e-09 -389.16334 0 Loop time of 0.817258 on 1 procs for 974 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 = -389.156937121 -389.163340448 -389.163340448 Force two-norm initial, final = 0.855288 1.55891e-11 Force max component initial, final = 0.793083 5.25644e-12 Final line search alpha, max atom move = 1 5.25644e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69311 | 0.69311 | 0.69311 | 0.0 | 84.81 Neigh | 0.026219 | 0.026219 | 0.026219 | 0.0 | 3.21 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 2.72 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.12 Other | | 0.07454 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 84 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 : 94730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94730 -389.04499 -389.04499 382.15861 266.07138 110.59311 769.81135 -389.04499 0 94800 -389.0528 -389.0528 -37.74278 -33.98715 -40.444336 -38.796855 -389.0528 0 94900 -389.05285 -389.05285 -0.4716212 -2.0355078 -2.4466005 3.0672448 -389.05285 0 95000 -389.05287 -389.05287 2.8265075 4.3741662 2.4182128 1.6871435 -389.05287 0 95100 -389.05287 -389.05287 -0.098069693 -0.091544798 -0.071314425 -0.13134986 -389.05287 0 95200 -389.05287 -389.05287 -0.058211254 -0.098925105 0.073627716 -0.14933637 -389.05287 0 95300 -389.05287 -389.05287 -0.00038760977 0.0057935395 0.00057343922 -0.007529808 -389.05287 0 95400 -389.05287 -389.05287 0.0023130982 0.003360563 0.0078897317 -0.004311 -389.05287 0 95481 -389.05287 -389.05287 -0.00029634674 -0.00058613358 -0.00025009404 -5.2812589e-05 -389.05287 0 Loop time of 0.989929 on 1 procs for 751 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 = -389.044988261 -389.052866063 -389.052866063 Force two-norm initial, final = 1.02892 1.1683e-06 Force max component initial, final = 0.915307 6.9729e-07 Final line search alpha, max atom move = 1 6.9729e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76944 | 0.76944 | 0.76944 | 0.0 | 77.73 Neigh | 0.077823 | 0.077823 | 0.077823 | 0.0 | 7.86 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 2.96 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.1125 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 95481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95481 -388.93321 -388.93321 401.01163 268.03707 97.090609 837.90722 -388.93321 0 95500 -388.94124 -388.94124 -0.19003774 -17.410948 -8.3228404 25.163676 -388.94124 0 95600 -388.94208 -388.94208 -11.416792 -13.623965 -11.731861 -8.8945514 -388.94208 0 95700 -388.9421 -388.9421 -1.1669662 0.94206436 -2.271023 -2.17194 -388.9421 0 95800 -388.9421 -388.9421 -0.73529918 0.13138243 -0.8936538 -1.4436262 -388.9421 0 95900 -388.9421 -388.9421 -0.12690249 -0.17361223 0.1354798 -0.34257502 -388.9421 0 96000 -388.9421 -388.9421 0.001179848 0.018087986 -0.021426063 0.0068776216 -388.9421 0 96100 -388.9421 -388.9421 2.1528182e-06 -2.674284e-06 1.177665e-05 -2.6439114e-06 -388.9421 0 96200 -388.9421 -388.9421 5.3937256e-09 5.5331109e-11 3.8716795e-09 1.2254166e-08 -388.9421 0 96300 -388.9421 -388.9421 -2.1191881e-08 -1.9684187e-07 3.3325272e-08 9.994096e-08 -388.9421 0 96400 -388.9421 -388.9421 -3.4357618e-09 -1.251976e-09 -1.7898563e-09 -7.265453e-09 -388.9421 0 96435 -388.9421 -388.9421 7.980716e-09 6.03856e-09 8.8652312e-09 9.038357e-09 -388.9421 0 Loop time of 1.36616 on 1 procs for 954 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 = -388.933207995 -388.942102958 -388.942102958 Force two-norm initial, final = 1.10462 1.69843e-11 Force max component initial, final = 0.996793 1.07524e-11 Final line search alpha, max atom move = 1 1.07524e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 86.64 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 3.28 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 1.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.07 Other | | 0.113 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 96435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96435 -388.82598 -388.82598 426.89325 289.56059 111.44117 879.67798 -388.82598 0 96500 -388.8357 -388.8357 50.581733 86.085385 90.863409 -25.203593 -388.8357 0 96600 -388.83589 -388.83589 1.8181677 -1.8067198 3.0327633 4.2284595 -388.83589 0 96700 -388.8359 -388.8359 -0.01658709 1.0609778 -0.51304267 -0.59769638 -388.8359 0 96800 -388.8359 -388.8359 -0.10967552 0.52452285 -1.1382775 0.28472809 -388.8359 0 96882 -388.8359 -388.8359 -0.015663643 -0.027840245 -0.0033332187 -0.015817466 -388.8359 0 Loop time of 0.689565 on 1 procs for 447 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 = -388.825980339 -388.835898421 -388.835898421 Force two-norm initial, final = 1.16028 5.39185e-05 Force max component initial, final = 1.04708 3.31615e-05 Final line search alpha, max atom move = 1 3.31615e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57265 | 0.57265 | 0.57265 | 0.0 | 83.04 Neigh | 0.040361 | 0.040361 | 0.040361 | 0.0 | 5.85 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 3.63 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.051 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96882 -388.72743 -388.72743 451.39196 327.12303 135.8843 891.16855 -388.72743 0 96900 -388.73707 -388.73707 13.862193 -1.1286396 28.085802 14.629417 -388.73707 0 97000 -388.73916 -388.73916 -2.7975876 -3.8989482 -2.6580541 -1.8357605 -388.73916 0 97100 -388.7392 -388.7392 1.1164556 -0.99493634 2.0271133 2.3171898 -388.7392 0 97200 -388.7392 -388.7392 0.37964205 0.52918625 0.37371656 0.23602334 -388.7392 0 97300 -388.7392 -388.7392 0.40398023 0.31230045 0.48847583 0.41116443 -388.7392 0 97400 -388.7392 -388.7392 0.17281741 0.32904949 0.15953322 0.029869525 -388.7392 0 97500 -388.7392 -388.7392 0.069869732 0.063379845 0.10024623 0.045983126 -388.7392 0 97600 -388.7392 -388.7392 0.0028045886 0.0026858462 0.00096006392 0.0047678557 -388.7392 0 97700 -388.7392 -388.7392 1.309431e-05 2.3861159e-05 3.8769898e-06 1.1544779e-05 -388.7392 0 97785 -388.7392 -388.7392 -2.5510091e-06 -4.2457717e-05 2.5872459e-05 8.9322314e-06 -388.7392 0 Loop time of 1.10004 on 1 procs for 903 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 = -388.727427428 -388.739202134 -388.739202134 Force two-norm initial, final = 1.18907 6.0455e-08 Force max component initial, final = 1.06144 5.0615e-08 Final line search alpha, max atom move = 1 5.0615e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92931 | 0.92931 | 0.92931 | 0.0 | 84.48 Neigh | 0.043413 | 0.043413 | 0.043413 | 0.0 | 3.95 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 2.23 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.09 Other | | 0.1016 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97785 -388.64994 -388.64994 476.59728 412.71108 187.12126 829.95951 -388.64994 0 97800 -388.65971 -388.65971 -116.06843 -130.43659 -145.82631 -71.942377 -388.65971 0 97900 -388.66433 -388.66433 -2.3886233 -1.1904283 -4.9164154 -1.0590261 -388.66433 0 98000 -388.66463 -388.66463 0.53186358 1.2457611 -0.82202904 1.1718587 -388.66463 0 98100 -388.66464 -388.66464 -0.076377838 0.0091280015 -0.13714466 -0.10111686 -388.66464 0 98200 -388.66464 -388.66464 0.0074386289 0.0088275317 0.37208657 -0.35859822 -388.66464 0 98300 -388.66464 -388.66464 0.019874716 0.004858167 0.03070184 0.02406414 -388.66464 0 98400 -388.66464 -388.66464 0.015258993 0.015367451 0.014684048 0.015725478 -388.66464 0 98412 -388.66464 -388.66464 0.030576085 0.033358167 0.046393002 0.011977088 -388.66464 0 Loop time of 1.03689 on 1 procs for 627 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 = -388.64993895 -388.664639396 -388.664639396 Force two-norm initial, final = 1.16805 7.35885e-05 Force max component initial, final = 0.989379 5.53816e-05 Final line search alpha, max atom move = 1 5.53816e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77388 | 0.77388 | 0.77388 | 0.0 | 74.63 Neigh | 0.10017 | 0.10017 | 0.10017 | 0.0 | 9.66 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 3.06 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.07 Other | | 0.1302 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 109 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 : 98412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98412 -388.60671 -388.60671 404.80981 403.65917 228.77611 581.99416 -388.60671 0 98500 -388.62246 -388.62246 23.625735 43.256789 45.319394 -17.698979 -388.62246 0 98600 -388.62445 -388.62445 5.9315125 9.2016513 2.3827237 6.2101623 -388.62445 0 98700 -388.62456 -388.62456 0.17675871 0.37259422 1.1755152 -1.0178333 -388.62456 0 98800 -388.62457 -388.62457 0.033751322 0.040137615 -0.24953553 0.31065188 -388.62457 0 98900 -388.62458 -388.62458 -1.0485304 -1.0646305 -1.0681741 -1.0127865 -388.62458 0 99000 -388.62458 -388.62458 0.00065425608 -0.0067606238 -0.0026652007 0.011388593 -388.62458 0 99100 -388.62458 -388.62458 1.0019333e-05 1.6090776e-05 7.1865164e-06 6.7807075e-06 -388.62458 0 99200 -388.62458 -388.62458 1.365176e-06 2.3357586e-07 2.3172086e-06 1.5447435e-06 -388.62458 0 99240 -388.62458 -388.62458 -5.1064969e-07 -5.2457406e-07 -5.2908479e-07 -4.782902e-07 -388.62458 0 Loop time of 0.675856 on 1 procs for 828 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 = -388.606711232 -388.62457594 -388.62457594 Force two-norm initial, final = 0.919647 1.07276e-09 Force max component initial, final = 0.694709 6.32923e-10 Final line search alpha, max atom move = 1 6.32923e-10 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48183 | 0.48183 | 0.48183 | 0.0 | 71.29 Neigh | 0.08919 | 0.08919 | 0.08919 | 0.0 | 13.20 Comm | 0.039478 | 0.039478 | 0.039478 | 0.0 | 5.84 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.06438 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 247 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99240 -388.59997 -388.59997 361.42894 403.01916 134.603 546.66466 -388.59997 0 99300 -388.61402 -388.61402 -67.644262 -71.176493 -75.106672 -56.649621 -388.61402 0 99400 -388.61591 -388.61591 -2.3895191 -3.0506212 -2.2858983 -1.832038 -388.61591 0 99500 -388.61599 -388.61599 2.1837007 0.33373277 0.24046265 5.9769068 -388.61599 0 99600 -388.61599 -388.61599 0.98222152 -0.035276853 1.2788125 1.7031289 -388.61599 0 99700 -388.61599 -388.61599 0.30190293 -0.14436237 0.73429207 0.31577909 -388.61599 0 99800 -388.61599 -388.61599 -0.053994263 -0.0019178277 -0.14941627 -0.010648689 -388.61599 0 99900 -388.61599 -388.61599 -0.071519206 -0.19803715 -0.080565691 0.064045223 -388.61599 0 100000 -388.61599 -388.61599 -0.07841313 0.038353242 -0.33675232 0.063159687 -388.61599 0 100100 -388.61599 -388.61599 -0.0013559134 -0.0018295297 -0.0012554953 -0.00098271506 -388.61599 0 100200 -388.61599 -388.61599 3.0450257e-05 5.2682217e-05 4.4968215e-05 -6.2996588e-06 -388.61599 0 100300 -388.61599 -388.61599 7.5787249e-06 1.5645583e-05 5.9792458e-06 1.1113459e-06 -388.61599 0 100400 -388.61599 -388.61599 -1.9789416e-06 -2.477853e-06 -2.2770286e-06 -1.1819432e-06 -388.61599 0 100500 -388.61599 -388.61599 -7.3082753e-10 -4.2975831e-09 8.8655152e-09 -6.7604147e-09 -388.61599 0 100600 -388.61599 -388.61599 -5.613173e-09 -6.5052266e-09 -1.7103963e-08 6.769671e-09 -388.61599 0 100621 -388.61599 -388.61599 1.4946908e-08 2.342867e-08 1.148942e-08 9.9226328e-09 -388.61599 0 Loop time of 1.26397 on 1 procs for 1381 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 = -388.599974474 -388.61599464 -388.61599464 Force two-norm initial, final = 0.849822 3.38232e-11 Force max component initial, final = 0.653819 2.80779e-11 Final line search alpha, max atom move = 1 2.80779e-11 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 82.55 Neigh | 0.059518 | 0.059518 | 0.059518 | 0.0 | 4.71 Comm | 0.037099 | 0.037099 | 0.037099 | 0.0 | 2.94 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.12 Other | | 0.1223 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100621 -388.63024 -388.63024 478.88351 574.41129 113.35481 748.88444 -388.63024 0 100700 -388.63963 -388.63963 16.344969 24.358383 18.653908 6.0226162 -388.63963 0 100800 -388.63997 -388.63997 0.5465848 1.905793 0.82739673 -1.0934353 -388.63997 0 100900 -388.63998 -388.63998 -2.6465349 -3.1841266 -1.9106993 -2.8447788 -388.63998 0 101000 -388.63998 -388.63998 -0.0095728 0.031525516 -0.081836125 0.021592209 -388.63998 0 101100 -388.63998 -388.63998 0.00068460473 0.0012611646 0.0026585308 -0.0018658812 -388.63998 0 101200 -388.63998 -388.63998 0.00011733821 -0.00030019222 1.7614471e-05 0.00063459239 -388.63998 0 101300 -388.63998 -388.63998 5.4207797e-06 3.3981057e-06 7.3637546e-06 5.5004787e-06 -388.63998 0 101400 -388.63998 -388.63998 -7.5604116e-08 -2.1134898e-08 -1.3999739e-07 -6.5680057e-08 -388.63998 0 101499 -388.63998 -388.63998 1.2045946e-08 9.1342343e-09 1.2127949e-08 1.4875653e-08 -388.63998 0 Loop time of 0.759471 on 1 procs for 878 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 = -388.630235907 -388.639984165 -388.639984165 Force two-norm initial, final = 1.15204 3.17285e-11 Force max component initial, final = 0.897668 1.7835e-11 Final line search alpha, max atom move = 1 1.7835e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5924 | 0.5924 | 0.5924 | 0.0 | 78.00 Neigh | 0.052854 | 0.052854 | 0.052854 | 0.0 | 6.96 Comm | 0.042179 | 0.042179 | 0.042179 | 0.0 | 5.55 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.13 Other | | 0.0709 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101499 -388.66009 -388.66009 186.13576 216.19176 63.902453 278.31306 -388.66009 0 101500 -388.66013 -388.66013 -46.180067 -30.851559 -126.48397 18.795325 -388.66013 0 101600 -388.66148 -388.66148 7.8985353 24.906201 -22.786317 21.575722 -388.66148 0 101700 -388.66151 -388.66151 -1.1247606 -1.7361953 1.6207514 -3.258838 -388.66151 0 101800 -388.66151 -388.66151 -0.059327744 0.28663808 0.72963118 -1.1942525 -388.66151 0 101900 -388.66151 -388.66151 0.066048456 0.31970919 0.055492811 -0.17705663 -388.66151 0 102000 -388.66151 -388.66151 0.02222851 0.06637756 -0.041199256 0.041507226 -388.66151 0 102100 -388.66151 -388.66151 0.055060507 0.049889947 0.085259012 0.030032563 -388.66151 0 102131 -388.66151 -388.66151 -0.025053554 -0.015491747 -0.032711617 -0.0269573 -388.66151 0 Loop time of 0.608158 on 1 procs for 632 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 = -388.660086263 -388.661507619 -388.661507619 Force two-norm initial, final = 0.436463 9.0274e-05 Force max component initial, final = 0.334024 3.92795e-05 Final line search alpha, max atom move = 1 3.92795e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44061 | 0.44061 | 0.44061 | 0.0 | 72.45 Neigh | 0.043133 | 0.043133 | 0.043133 | 0.0 | 7.09 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 5.39 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.11 Other | | 0.09079 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 102131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102131 -388.67311 -388.67311 103.529 121.88122 36.345067 152.36072 -388.67311 0 102200 -388.67349 -388.67349 -0.17524916 -1.060255 -0.72350003 1.2580075 -388.67349 0 102300 -388.6735 -388.6735 -0.441293 0.073842244 -0.72914239 -0.66857885 -388.6735 0 102400 -388.6735 -388.6735 -0.40378802 -0.40129172 -0.63542394 -0.17464842 -388.6735 0 102500 -388.6735 -388.6735 0.019099353 0.048137601 0.0061462075 0.0030142521 -388.6735 0 102600 -388.6735 -388.6735 0.0098324963 0.0099402151 0.0098913817 0.0096658919 -388.6735 0 102700 -388.6735 -388.6735 -0.00081391959 -0.0011575284 -0.0026995317 0.0014153013 -388.6735 0 102800 -388.6735 -388.6735 0.0001294316 0.00011025752 0.00016336879 0.0001146685 -388.6735 0 102900 -388.6735 -388.6735 -1.3559969e-07 -4.0513484e-08 -1.7888893e-07 -1.8739665e-07 -388.6735 0 103000 -388.6735 -388.6735 3.48809e-08 4.8437872e-08 5.1343613e-08 4.8612149e-09 -388.6735 0 103088 -388.6735 -388.6735 -8.3223121e-10 1.0813923e-09 1.7758757e-09 -5.3539616e-09 -388.6735 0 Loop time of 0.676915 on 1 procs for 957 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 = -388.67311222 -388.673499903 -388.673499903 Force two-norm initial, final = 0.241768 7.14143e-12 Force max component initial, final = 0.182941 6.42897e-12 Final line search alpha, max atom move = 1 6.42897e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55728 | 0.55728 | 0.55728 | 0.0 | 82.33 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 2.80 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.46 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.15 Other | | 0.07611 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 103088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103088 -388.67327 -388.67327 -2.1580201 -2.5392452 -0.76567588 -3.1691393 -388.67327 0 103100 -388.67327 -388.67327 -0.15503551 0.013728463 -0.18037066 -0.29846432 -388.67327 0 103200 -388.67327 -388.67327 -0.014973834 -0.012996377 -0.0090298583 -0.022895268 -388.67327 0 103300 -388.67327 -388.67327 -0.011768467 0.025582415 -0.024883835 -0.036003981 -388.67327 0 103400 -388.67327 -388.67327 0.0012721307 0.0018416001 7.5790248e-05 0.0018990018 -388.67327 0 103500 -388.67327 -388.67327 -3.4710465e-07 -2.0197298e-05 2.2841797e-05 -3.6858129e-06 -388.67327 0 103600 -388.67327 -388.67327 -6.7462147e-07 -9.5427421e-07 -2.8034457e-07 -7.8924564e-07 -388.67327 0 103684 -388.67327 -388.67327 3.907779e-08 2.2985289e-08 3.7222294e-08 5.7025786e-08 -388.67327 0 Loop time of 0.498264 on 1 procs for 596 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 = -388.673265628 -388.673265792 -388.673265792 Force two-norm initial, final = 0.00503438 8.6595e-11 Force max component initial, final = 0.0038061 6.84873e-11 Final line search alpha, max atom move = 1 6.84873e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40537 | 0.40537 | 0.40537 | 0.0 | 81.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 2.87 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.13 Other | | 0.07784 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103684 -388.66047 -388.66047 -102.52413 -122.47668 -35.907829 -149.18789 -388.66047 0 103700 -388.66076 -388.66076 -8.4784177 -12.087395 -21.578875 8.231017 -388.66076 0 103800 -388.66086 -388.66086 6.1222844 7.682792 11.923499 -1.2394383 -388.66086 0 103900 -388.66086 -388.66086 0.0618805 0.043045132 0.021632187 0.12096418 -388.66086 0 104000 -388.66086 -388.66086 0.015681771 0.010797301 0.02778782 0.0084601916 -388.66086 0 104100 -388.66086 -388.66086 0.00069515048 -0.0022550746 8.4638768e-05 0.0042558873 -388.66086 0 104200 -388.66086 -388.66086 -7.5201064e-07 -1.3984725e-05 3.0027741e-05 -1.8299048e-05 -388.66086 0 104300 -388.66086 -388.66086 -7.4555464e-09 -2.691794e-08 -7.0610938e-08 7.5162238e-08 -388.66086 0 104400 -388.66086 -388.66086 -7.3477352e-09 7.0003143e-11 -1.7366131e-08 -4.7470779e-09 -388.66086 0 104460 -388.66086 -388.66086 6.6531183e-10 1.4309519e-10 9.5867594e-10 8.9416435e-10 -388.66086 0 Loop time of 0.770427 on 1 procs for 776 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 = -388.660472599 -388.660861252 -388.660861252 Force two-norm initial, final = 0.239101 2.1843e-12 Force max component initial, final = 0.179172 1.15104e-12 Final line search alpha, max atom move = 1 1.15104e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57089 | 0.57089 | 0.57089 | 0.0 | 74.10 Neigh | 0.043407 | 0.043407 | 0.043407 | 0.0 | 5.63 Comm | 0.077708 | 0.077708 | 0.077708 | 0.0 | 10.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.11 Other | | 0.07745 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 104460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104460 -388.63773 -388.63773 -177.15751 -209.99946 -61.748996 -259.72406 -388.63773 0 104500 -388.63893 -388.63893 -2.1573222 -17.672319 12.755578 -1.5552257 -388.63893 0 104600 -388.63906 -388.63906 -1.7720262 -2.1575451 -0.1359422 -3.0225913 -388.63906 0 104700 -388.63906 -388.63906 2.9231226 1.6203796 4.5156284 2.6333597 -388.63906 0 104800 -388.63907 -388.63907 -0.55172431 -2.1786277 0.49247925 0.03097555 -388.63907 0 104900 -388.63907 -388.63907 0.25773134 -0.025354404 0.39412943 0.40441899 -388.63907 0 105000 -388.63907 -388.63907 0.11579644 0.095492626 0.12280562 0.12909109 -388.63907 0 105100 -388.63907 -388.63907 0.041528411 0.04473016 0.056642676 0.023212398 -388.63907 0 105200 -388.63907 -388.63907 0.00023721166 -0.00070060805 0.0014473429 -3.5099901e-05 -388.63907 0 105209 -388.63907 -388.63907 0.0019794621 0.0036917655 0.00059438193 0.0016522389 -388.63907 0 Loop time of 1.08138 on 1 procs for 749 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 = -388.637734496 -388.639066686 -388.639066686 Force two-norm initial, final = 0.413703 6.27582e-06 Force max component initial, final = 0.31185 4.43143e-06 Final line search alpha, max atom move = 1 4.43143e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93695 | 0.93695 | 0.93695 | 0.0 | 86.64 Neigh | 0.016516 | 0.016516 | 0.016516 | 0.0 | 1.53 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 3.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.09174 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 105209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105209 -388.6109 -388.6109 -297.81142 -414.63788 -76.585783 -402.21061 -388.6109 0 105300 -388.61504 -388.61504 -2.558294 -18.063402 17.122986 -6.7344658 -388.61504 0 105400 -388.61513 -388.61513 7.9053002 11.748934 5.8400342 6.1269322 -388.61513 0 105500 -388.61514 -388.61514 -0.24653817 -0.37626625 -0.17332361 -0.19002465 -388.61514 0 105600 -388.61514 -388.61514 0.12589297 0.11921931 0.12898809 0.12947151 -388.61514 0 105700 -388.61514 -388.61514 0.0015237524 -0.0039990338 -0.0084553795 0.01702567 -388.61514 0 105800 -388.61514 -388.61514 -0.022487351 -0.022312571 -0.021190165 -0.023959318 -388.61514 0 105900 -388.61514 -388.61514 0.004229466 0.0080004288 0.0090203724 -0.0043324033 -388.61514 0 105992 -388.61514 -388.61514 -1.3721231e-06 3.989449e-05 4.2537206e-05 -8.6548065e-05 -388.61514 0 Loop time of 0.700971 on 1 procs for 783 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 = -388.610901525 -388.615137669 -388.615137669 Force two-norm initial, final = 0.707955 1.41969e-07 Force max component initial, final = 0.497627 1.03841e-07 Final line search alpha, max atom move = 1 1.03841e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50994 | 0.50994 | 0.50994 | 0.0 | 72.75 Neigh | 0.079807 | 0.079807 | 0.079807 | 0.0 | 11.39 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 4.92 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.12 Other | | 0.07576 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 105992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105992 -388.59729 -388.59729 -406.51083 -487.76348 -190.21823 -541.55076 -388.59729 0 106000 -388.60155 -388.60155 34.317225 -53.9805 103.50986 53.422314 -388.60155 0 106100 -388.62046 -388.62046 -23.554092 -66.193335 19.923807 -24.392747 -388.62046 0 106200 -388.62495 -388.62495 5.4693719 11.402918 7.8987657 -2.8935682 -388.62495 0 106300 -388.625 -388.625 2.4643433 5.8055955 1.4915863 0.095847978 -388.625 0 106400 -388.62503 -388.62503 0.26149073 0.40158165 0.57954464 -0.1966541 -388.62503 0 106500 -388.62503 -388.62503 -0.73264524 -0.54658049 -1.321909 -0.32944628 -388.62503 0 106600 -388.62503 -388.62503 -0.3112976 -0.56611571 -0.1365743 -0.2312028 -388.62503 0 106700 -388.62503 -388.62503 -0.20507957 1.7842 1.7509096 -4.1503483 -388.62503 0 106800 -388.62503 -388.62503 0.45154719 0.64959732 1.0055123 -0.30046804 -388.62503 0 106900 -388.62503 -388.62503 0.31970983 0.17184324 0.562698 0.22458824 -388.62503 0 107000 -388.62503 -388.62503 0.28610927 0.32413739 0.10471719 0.42947323 -388.62503 0 107100 -388.62503 -388.62503 -1.1348445 -1.086563 -1.3198448 -0.99812588 -388.62503 0 107200 -388.62503 -388.62503 0.017308772 0.017772916 0.017902349 0.016251051 -388.62503 0 107300 -388.62503 -388.62503 0.00060126436 0.0009785133 0.0004284083 0.00039687146 -388.62503 0 107400 -388.62503 -388.62503 5.6338048e-05 5.8283591e-05 5.6815827e-05 5.3914726e-05 -388.62503 0 107500 -388.62503 -388.62503 -5.245386e-07 -6.9101668e-07 -3.215401e-07 -5.6105903e-07 -388.62503 0 107588 -388.62503 -388.62503 1.5624115e-09 -9.9484202e-11 6.5507271e-09 -1.7640083e-09 -388.62503 0 Loop time of 1.45978 on 1 procs for 1596 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 = -388.59728914 -388.625033881 -388.625033881 Force two-norm initial, final = 0.916338 9.92673e-12 Force max component initial, final = 0.649338 7.82805e-12 Final line search alpha, max atom move = 1 7.82805e-12 Iterations, force evaluations = 1596 3192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 82.15 Neigh | 0.061926 | 0.061926 | 0.061926 | 0.0 | 4.24 Comm | 0.046432 | 0.046432 | 0.046432 | 0.0 | 3.18 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.02 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.11 Other | | 0.1502 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 129 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 : 107588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107588 -388.65708 -388.65708 -420.49875 -381.62353 -141.64755 -738.22515 -388.65708 0 107600 -388.666 -388.666 0.76921085 62.261156 -28.556788 -31.396735 -388.666 0 107700 -388.67119 -388.67119 -4.0715568 -4.1431716 -3.5836671 -4.4878318 -388.67119 0 107800 -388.67127 -388.67127 -1.2334176 -2.2840815 -1.0898076 -0.32636362 -388.67127 0 107900 -388.67129 -388.67129 0.25892043 0.31084188 0.16951847 0.29640094 -388.67129 0 108000 -388.67129 -388.67129 -0.0081534085 -0.09096222 0.078127343 -0.011625348 -388.67129 0 108100 -388.67129 -388.67129 -0.051397497 0.0177894 -0.035288317 -0.13669357 -388.67129 0 108192 -388.67129 -388.67129 -0.015885702 -0.019552493 -0.016726545 -0.011378068 -388.67129 0 Loop time of 0.52503 on 1 procs for 604 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 = -388.657083496 -388.671291718 -388.671291718 Force two-norm initial, final = 1.03144 4.05168e-05 Force max component initial, final = 0.882375 2.33409e-05 Final line search alpha, max atom move = 1 2.33409e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3961 | 0.3961 | 0.3961 | 0.0 | 75.44 Neigh | 0.04302 | 0.04302 | 0.04302 | 0.0 | 8.19 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 3.46 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.13 Other | | 0.06691 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108192 -388.73058 -388.73058 -473.15301 -403.24945 -211.87531 -804.33426 -388.73058 0 108200 -388.73859 -388.73859 83.517221 93.498181 120.99647 36.057014 -388.73859 0 108300 -388.74538 -388.74538 13.956879 27.644341 -1.3841733 15.610469 -388.74538 0 108400 -388.74568 -388.74568 0.57270765 0.70156879 0.33839044 0.67816372 -388.74568 0 108500 -388.74569 -388.74569 0.051387358 -0.34131879 0.40758485 0.087896019 -388.74569 0 108600 -388.74569 -388.74569 -0.0037677407 -0.080317769 0.12105073 -0.05203618 -388.74569 0 108700 -388.74569 -388.74569 -0.00807362 -0.0070530524 -0.0093776438 -0.007790164 -388.74569 0 108800 -388.74569 -388.74569 7.4327256e-07 -5.1479296e-05 1.3330771e-05 4.0378343e-05 -388.74569 0 108900 -388.74569 -388.74569 -2.3392739e-08 3.5174483e-07 1.0729939e-08 -4.3265298e-07 -388.74569 0 108902 -388.74569 -388.74569 -4.243811e-07 7.02736e-07 -2.4741747e-06 4.9829538e-07 -388.74569 0 Loop time of 0.669823 on 1 procs for 710 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730581743 -388.745689799 -388.745689799 Force two-norm initial, final = 1.13347 3.26897e-09 Force max component initial, final = 0.960204 2.94984e-09 Final line search alpha, max atom move = 1 2.94984e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50219 | 0.50219 | 0.50219 | 0.0 | 74.97 Neigh | 0.081409 | 0.081409 | 0.081409 | 0.0 | 12.15 Comm | 0.030845 | 0.030845 | 0.030845 | 0.0 | 4.60 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.11 Other | | 0.05452 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 108902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108902 -388.83116 -388.83116 -335.44222 -274.41093 -165.06025 -566.8555 -388.83116 0 109000 -388.84128 -388.84128 -6.4044501 -4.1623068 -8.0690522 -6.9819912 -388.84128 0 109100 -388.84137 -388.84137 9.2425248 7.2681735 8.5765473 11.882854 -388.84137 0 109200 -388.84137 -388.84137 0.29035506 0.47412972 0.12306031 0.27387516 -388.84137 0 109300 -388.84137 -388.84137 0.206383 0.22768956 0.19242489 0.19903453 -388.84137 0 109400 -388.84137 -388.84137 -0.0032950562 -0.0081868976 -0.0089209393 0.0072226684 -388.84137 0 109500 -388.84137 -388.84137 -0.02436254 -0.03328512 -0.024866216 -0.014936285 -388.84137 0 109600 -388.84137 -388.84137 -0.0011030112 -0.00097957461 0.0020860028 -0.0044154617 -388.84137 0 109700 -388.84137 -388.84137 6.0161006e-07 -4.0268913e-06 4.9737253e-06 8.5799617e-07 -388.84137 0 109800 -388.84137 -388.84137 -4.1906985e-07 -4.1135779e-07 -4.3689834e-07 -4.0895341e-07 -388.84137 0 109900 -388.84137 -388.84137 -1.6280401e-08 -2.367339e-08 -1.6703664e-08 -8.4641493e-09 -388.84137 0 109959 -388.84137 -388.84137 -3.4337243e-09 3.9004934e-11 -4.14718e-09 -6.192998e-09 -388.84137 0 Loop time of 1.14393 on 1 procs for 1057 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 = -388.831156028 -388.841371569 -388.841371569 Force two-norm initial, final = 0.817824 8.96909e-12 Force max component initial, final = 0.675862 7.38411e-12 Final line search alpha, max atom move = 1 7.38411e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9038 | 0.9038 | 0.9038 | 0.0 | 79.01 Neigh | 0.062012 | 0.062012 | 0.062012 | 0.0 | 5.42 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 2.34 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.09 Other | | 0.1501 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 97 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 : 109959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109959 -388.94013 -388.94013 -376.50733 -216.83108 -109.92025 -802.77065 -388.94013 0 110000 -388.95329 -388.95329 -25.668965 34.437155 -82.353604 -29.090445 -388.95329 0 110100 -388.95511 -388.95511 42.250769 19.539847 41.078632 66.133829 -388.95511 0 110200 -388.95514 -388.95514 0.062741166 0.70840548 -0.67487001 0.15468803 -388.95514 0 110300 -388.95515 -388.95515 -0.052485536 -0.02971057 -0.10278616 -0.024959873 -388.95515 0 110400 -388.95515 -388.95515 -0.0047611074 -0.004837956 -0.0054788766 -0.0039664896 -388.95515 0 110500 -388.95515 -388.95515 0.00012003056 -1.4937118e-05 0.00038427522 -9.2464178e-06 -388.95515 0 110600 -388.95515 -388.95515 9.0052197e-08 -3.8473212e-07 3.405827e-07 3.1430601e-07 -388.95515 0 110700 -388.95515 -388.95515 1.8056283e-07 1.2434699e-07 3.0911557e-07 1.0822594e-07 -388.95515 0 110785 -388.95515 -388.95515 -2.1750355e-09 1.6291556e-08 -3.3200398e-09 -1.9496623e-08 -388.95515 0 Loop time of 0.723788 on 1 procs for 826 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 = -388.940130214 -388.955145473 -388.955145473 Force two-norm initial, final = 1.03742 3.2808e-11 Force max component initial, final = 0.956335 2.32342e-11 Final line search alpha, max atom move = 1 2.32342e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53502 | 0.53502 | 0.53502 | 0.0 | 73.92 Neigh | 0.046165 | 0.046165 | 0.046165 | 0.0 | 6.38 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 8.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.11 Other | | 0.08355 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 128 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 : 110785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110785 -389.07452 -389.07452 -379.96614 -213.38482 -101.47314 -825.04046 -389.07452 0 110800 -389.08348 -389.08348 103.30307 177.07908 -27.2331 160.06322 -389.08348 0 110900 -389.08612 -389.08612 10.392514 12.034056 5.0433613 14.100125 -389.08612 0 111000 -389.08618 -389.08618 -0.050341774 0.10155585 0.10357156 -0.35615273 -389.08618 0 111100 -389.08618 -389.08618 -0.67183965 -0.848581 -0.25264486 -0.91429308 -389.08618 0 111200 -389.08618 -389.08618 -1.8397824e-05 0.00053719385 0.00091741666 -0.001509804 -389.08618 0 111300 -389.08618 -389.08618 0.00010567223 -1.1772074e-05 0.00020932295 0.00011946583 -389.08618 0 111400 -389.08618 -389.08618 -2.6793518e-07 5.869611e-06 8.9468302e-07 -7.5680996e-06 -389.08618 0 111500 -389.08618 -389.08618 9.1693516e-07 1.0011488e-06 1.143174e-06 6.0648274e-07 -389.08618 0 111600 -389.08618 -389.08618 -1.7375915e-08 -2.9049006e-08 -4.3670796e-09 -1.871166e-08 -389.08618 0 111608 -389.08618 -389.08618 -1.6158979e-09 -1.922721e-09 8.8219338e-10 -3.8071662e-09 -389.08618 0 Loop time of 0.815369 on 1 procs for 823 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 = -389.074524856 -389.086178261 -389.086178261 Force two-norm initial, final = 1.06637 1.22866e-11 Force max component initial, final = 0.981744 4.53117e-12 Final line search alpha, max atom move = 1 4.53117e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67712 | 0.67712 | 0.67712 | 0.0 | 83.04 Neigh | 0.044663 | 0.044663 | 0.044663 | 0.0 | 5.48 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.11 Other | | 0.06905 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 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 : 111608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111608 -389.21399 -389.21399 -349.81508 -192.1977 -117.24227 -740.00528 -389.21399 0 111700 -389.22317 -389.22317 -36.858686 -59.39184 -66.082456 14.898239 -389.22317 0 111800 -389.22326 -389.22326 4.1855069 7.7539873 4.9302999 -0.12776668 -389.22326 0 111900 -389.22328 -389.22328 2.5468455 2.0559708 -1.2899304 6.874496 -389.22328 0 112000 -389.22329 -389.22329 3.2345076 3.7688711 1.4866027 4.4480489 -389.22329 0 112100 -389.22329 -389.22329 0.90800727 2.1089358 -0.41375481 1.0288408 -389.22329 0 112200 -389.22329 -389.22329 0.6366379 1.0887108 0.6314013 0.18980164 -389.22329 0 112300 -389.22329 -389.22329 1.1867884 1.6323394 0.53282701 1.3951987 -389.22329 0 112400 -389.22329 -389.22329 -0.24200182 0.015054288 -0.32584709 -0.41521266 -389.22329 0 112500 -389.22329 -389.22329 -0.10365855 -0.075671354 -0.10916879 -0.1261355 -389.22329 0 112600 -389.22329 -389.22329 -0.10084426 -0.046311611 -0.10920444 -0.14701673 -389.22329 0 112700 -389.22329 -389.22329 -0.24408641 -0.37728086 -0.10711229 -0.2478661 -389.22329 0 112800 -389.22329 -389.22329 -0.085849484 -0.043425626 -0.069083038 -0.14503979 -389.22329 0 112900 -389.22329 -389.22329 -0.003820015 -0.0032431237 -0.0024185817 -0.0057983397 -389.22329 0 113000 -389.22329 -389.22329 -0.0099565596 -0.011669849 -0.012413814 -0.0057860155 -389.22329 0 113100 -389.22329 -389.22329 -3.0744503e-05 -2.7315348e-05 -2.0482266e-05 -4.4435896e-05 -389.22329 0 113154 -389.22329 -389.22329 -1.5832351e-07 5.163561e-08 5.4018715e-07 -1.0667933e-06 -389.22329 0 Loop time of 1.63657 on 1 procs for 1546 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 = -389.213990999 -389.223293716 -389.223293716 Force two-norm initial, final = 0.969596 2.30918e-09 Force max component initial, final = 0.87984 1.26852e-09 Final line search alpha, max atom move = 1 1.26852e-09 Iterations, force evaluations = 1546 3092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3254 | 1.3254 | 1.3254 | 0.0 | 80.99 Neigh | 0.069304 | 0.069304 | 0.069304 | 0.0 | 4.23 Comm | 0.038693 | 0.038693 | 0.038693 | 0.0 | 2.36 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.10 Other | | 0.2013 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 155 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113154 -389.34833 -389.34833 -226.19908 -36.099714 -37.959195 -604.53833 -389.34833 0 113200 -389.35475 -389.35475 0.31502008 0.28615932 13.543487 -12.884586 -389.35475 0 113300 -389.35498 -389.35498 4.5415467 1.5589669 0.45063555 11.615038 -389.35498 0 113400 -389.35498 -389.35498 0.23517059 0.28703431 0.26150849 0.15696896 -389.35498 0 113500 -389.35498 -389.35498 -0.0084389027 0.03329272 -0.083171856 0.024562428 -389.35498 0 113600 -389.35498 -389.35498 -0.070830361 -0.067086935 -0.077075675 -0.068328474 -389.35498 0 113700 -389.35498 -389.35498 -0.013847981 -0.0019908301 -0.018828581 -0.020724532 -389.35498 0 113800 -389.35498 -389.35498 -0.0017093179 -0.0015413788 0.0042221644 -0.0078087394 -389.35498 0 113900 -389.35498 -389.35498 -0.0015481857 -0.0015438053 -0.0015620416 -0.0015387101 -389.35498 0 114000 -389.35498 -389.35498 -1.1441047e-09 4.5377612e-10 -1.257586e-09 -2.6285043e-09 -389.35498 0 114100 -389.35498 -389.35498 -1.2171854e-09 8.7890224e-10 -6.6683722e-10 -3.8636213e-09 -389.35498 0 114170 -389.35498 -389.35498 -1.1715878e-09 -3.5679738e-09 -1.1103282e-09 1.1635387e-09 -389.35498 0 Loop time of 1.30689 on 1 procs for 1016 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348334363 -389.35498401 -389.35498401 Force two-norm initial, final = 0.769936 5.63529e-12 Force max component initial, final = 0.718323 4.23667e-12 Final line search alpha, max atom move = 1 4.23667e-12 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 79.08 Neigh | 0.059639 | 0.059639 | 0.059639 | 0.0 | 4.56 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 1.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.07 Other | | 0.1901 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 114170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114170 -389.46571 -389.46571 -118.20924 82.108655 10.498501 -447.23489 -389.46571 0 114200 -389.46949 -389.46949 6.1335836 12.256099 2.6618824 3.4827695 -389.46949 0 114300 -389.46977 -389.46977 4.3816071 8.5770423 -0.60577692 5.1735559 -389.46977 0 114400 -389.46978 -389.46978 -0.46956738 -0.2937333 -0.94770227 -0.16726656 -389.46978 0 114500 -389.46978 -389.46978 -0.11102771 -0.20404022 -0.086004771 -0.043038133 -389.46978 0 114600 -389.46978 -389.46978 0.0038689256 -0.0047651638 -0.10044831 0.11682025 -389.46978 0 114700 -389.46978 -389.46978 9.3192225e-06 -7.6175321e-05 -0.0001103568 0.00021448979 -389.46978 0 114800 -389.46978 -389.46978 -0.00041396134 -0.00042948949 -0.00053530588 -0.00027708864 -389.46978 0 114900 -389.46978 -389.46978 2.5327208e-06 1.3242218e-05 -1.5739751e-06 -4.0700805e-06 -389.46978 0 115000 -389.46978 -389.46978 -5.2932456e-09 2.0980201e-08 -1.5463389e-08 -2.1396549e-08 -389.46978 0 115100 -389.46978 -389.46978 -3.7972048e-09 -7.4686727e-09 3.7991171e-09 -7.7220587e-09 -389.46978 0 115132 -389.46978 -389.46978 1.2604188e-08 8.1442075e-09 1.192625e-08 1.7742106e-08 -389.46978 0 Loop time of 0.78022 on 1 procs for 962 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 = -389.46571104 -389.469783749 -389.469783749 Force two-norm initial, final = 0.582275 2.73634e-11 Force max component initial, final = 0.531192 2.10795e-11 Final line search alpha, max atom move = 1 2.10795e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62044 | 0.62044 | 0.62044 | 0.0 | 79.52 Neigh | 0.058026 | 0.058026 | 0.058026 | 0.0 | 7.44 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 2.84 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.12 Other | | 0.07852 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115132 -389.55575 -389.55575 -87.270736 95.750899 32.16302 -389.72613 -389.55575 0 115200 -389.55803 -389.55803 -5.1467157 -1.5311958 -2.4486227 -11.460329 -389.55803 0 115300 -389.55806 -389.55806 1.4686091 3.2036406 0.69369964 0.50848705 -389.55806 0 115400 -389.55806 -389.55806 0.21269106 -0.29030593 0.42924516 0.49913395 -389.55806 0 115500 -389.55806 -389.55806 0.0055514086 0.068948764 -0.030070715 -0.022223823 -389.55806 0 115600 -389.55806 -389.55806 -0.068846421 -0.050863532 -0.070924741 -0.084750992 -389.55806 0 115700 -389.55806 -389.55806 -0.00022032726 -0.00021850539 -0.00062198543 0.00017950903 -389.55806 0 115800 -389.55806 -389.55806 0.00038258063 0.00029554677 0.00017495685 0.00067723827 -389.55806 0 115872 -389.55806 -389.55806 6.6542829e-05 0.00014051934 -1.7030224e-05 7.6139371e-05 -389.55806 0 Loop time of 0.937919 on 1 procs for 740 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 = -389.555752446 -389.558058541 -389.558058541 Force two-norm initial, final = 0.503739 2.31293e-07 Force max component initial, final = 0.462779 1.6679e-07 Final line search alpha, max atom move = 1 1.6679e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79653 | 0.79653 | 0.79653 | 0.0 | 84.92 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.25 Comm | 0.02925 | 0.02925 | 0.02925 | 0.0 | 3.12 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.07 Other | | 0.09024 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 115872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115872 -389.61304 -389.61304 -97.357387 3.7196295 40.12193 -335.91372 -389.61304 0 115900 -389.61412 -389.61412 0.17627136 -0.8817884 2.1413967 -0.73079428 -389.61412 0 116000 -389.61426 -389.61426 -1.5803137 3.2528428 -1.2281416 -6.7656424 -389.61426 0 116100 -389.61426 -389.61426 -0.60299965 -0.94630756 0.33386578 -1.1965572 -389.61426 0 116200 -389.61426 -389.61426 -0.68352127 -0.094906615 -0.47786215 -1.4777951 -389.61426 0 116300 -389.61426 -389.61426 0.04111016 0.032642036 0.040048913 0.050639532 -389.61426 0 116400 -389.61426 -389.61426 0.0052678906 0.0044799786 0.0014011403 0.0099225527 -389.61426 0 116500 -389.61426 -389.61426 0.00093160169 0.00054040562 -0.00028542005 0.0025398195 -389.61426 0 116600 -389.61426 -389.61426 -0.00019009605 -0.00018978668 -0.00016413441 -0.00021636707 -389.61426 0 116663 -389.61426 -389.61426 -5.9940265e-06 -6.1700261e-06 -6.1163534e-06 -5.6957e-06 -389.61426 0 Loop time of 0.769342 on 1 procs for 791 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 = -389.61303934 -389.614260189 -389.614260189 Force two-norm initial, final = 0.413508 2.17343e-08 Force max component initial, final = 0.398832 7.32367e-09 Final line search alpha, max atom move = 1 7.32367e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62753 | 0.62753 | 0.62753 | 0.0 | 81.57 Neigh | 0.026205 | 0.026205 | 0.026205 | 0.0 | 3.41 Comm | 0.034516 | 0.034516 | 0.034516 | 0.0 | 4.49 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.016949 | 0.016949 | 0.016949 | 0.0 | 2.20 Other | | 0.06398 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 76 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 : 116663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116663 -389.64067 -389.64067 -30.433077 -29.709876 55.153013 -116.74237 -389.64067 0 116700 -389.64079 -389.64079 1.1342366 2.5493652 1.8728529 -1.0195083 -389.64079 0 116800 -389.6408 -389.6408 0.55023145 0.83757371 0.88890542 -0.075784779 -389.6408 0 116900 -389.6408 -389.6408 0.55795659 1.289179 0.037787887 0.34690292 -389.6408 0 117000 -389.6408 -389.6408 0.51003559 1.0353174 0.45712456 0.037664865 -389.6408 0 117100 -389.6408 -389.6408 0.23364239 -0.012567552 0.27756848 0.43592626 -389.6408 0 117200 -389.6408 -389.6408 -0.18031439 -0.15630139 -0.036889664 -0.3477521 -389.6408 0 117232 -389.6408 -389.6408 0.07001567 0.092201609 0.056801984 0.061043416 -389.6408 0 Loop time of 0.483463 on 1 procs for 569 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 = -389.640670313 -389.640797544 -389.640797544 Force two-norm initial, final = 0.159968 0.000170875 Force max component initial, final = 0.138589 0.000109452 Final line search alpha, max atom move = 1 0.000109452 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41157 | 0.41157 | 0.41157 | 0.0 | 85.13 Neigh | 0.016444 | 0.016444 | 0.016444 | 0.0 | 3.40 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 2.81 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04125 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 117232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117232 -389.64311 -389.64311 1.6546351 -52.666968 64.301889 -6.6710156 -389.64311 0 117300 -389.64312 -389.64312 -0.030531091 -0.016759114 -0.027934278 -0.046899882 -389.64312 0 117400 -389.64312 -389.64312 0.0051252726 0.0058594175 0.0048398634 0.0046765369 -389.64312 0 117500 -389.64312 -389.64312 1.3542087e-07 1.2939346e-05 -1.1904651e-05 -6.2843203e-07 -389.64312 0 117600 -389.64312 -389.64312 5.7674104e-09 8.9232088e-10 5.2164834e-08 -3.5754924e-08 -389.64312 0 117643 -389.64312 -389.64312 3.0995504e-09 2.8521124e-08 -5.9856203e-08 4.0633731e-08 -389.64312 0 Loop time of 0.555067 on 1 procs for 411 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 = -389.643109419 -389.643115727 -389.643115727 Force two-norm initial, final = 0.0989934 1.34158e-10 Force max component initial, final = 0.0763319 7.1048e-11 Final line search alpha, max atom move = 1 7.1048e-11 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4808 | 0.4808 | 0.4808 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094137 | 0.0094137 | 0.0094137 | 0.0 | 1.70 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.08 Other | | 0.06432 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor 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 : 117643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117643 -389.62555 -389.62555 22.992623 6.7228437 -14.787425 77.042452 -389.62555 0 117700 -389.6256 -389.6256 -0.52777232 1.168284 -2.6285732 -0.12302786 -389.6256 0 117800 -389.6256 -389.6256 -0.011782009 -0.082716252 0.044269389 0.0031008352 -389.6256 0 117900 -389.6256 -389.6256 -0.015916751 -0.014657242 -0.02925756 -0.0038354521 -389.6256 0 117986 -389.6256 -389.6256 -0.0018499957 0.0045000488 -0.0054716907 -0.0045783452 -389.6256 0 Loop time of 0.444706 on 1 procs for 343 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 = -389.625551541 -389.625603592 -389.625603592 Force two-norm initial, final = 0.0954675 1.34048e-05 Force max component initial, final = 0.0914562 6.49586e-06 Final line search alpha, max atom move = 1 6.49586e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37375 | 0.37375 | 0.37375 | 0.0 | 84.04 Neigh | 0.0057003 | 0.0057003 | 0.0057003 | 0.0 | 1.28 Comm | 0.0077453 | 0.0077453 | 0.0077453 | 0.0 | 1.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.08 Other | | 0.05711 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 117986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117986 -389.60426 -389.60426 51.16815 -68.37962 83.348343 138.53573 -389.60426 0 118000 -389.60442 -389.60442 -13.207364 -16.113427 -10.490839 -13.017825 -389.60442 0 118100 -389.60446 -389.60446 -0.36966585 -0.038964526 -0.5703415 -0.49969152 -389.60446 0 118200 -389.60446 -389.60446 -0.25069986 -0.30562576 -0.36822204 -0.078251786 -389.60446 0 118300 -389.60446 -389.60446 -0.055077052 -0.034168484 -0.16745201 0.036389334 -389.60446 0 118400 -389.60446 -389.60446 0.039301719 0.042296731 0.037947678 0.037660748 -389.60446 0 118500 -389.60446 -389.60446 2.5944028e-05 -1.3890811e-05 4.4396409e-05 4.7326485e-05 -389.60446 0 118520 -389.60446 -389.60446 -0.00024000794 -0.00066942448 0.00049885115 -0.00054945047 -389.60446 0 Loop time of 0.471611 on 1 procs for 534 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 = -389.60426202 -389.60446473 -389.60446473 Force two-norm initial, final = 0.212755 1.18915e-06 Force max component initial, final = 0.164459 7.94848e-07 Final line search alpha, max atom move = 1 7.94848e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39666 | 0.39666 | 0.39666 | 0.0 | 84.11 Neigh | 0.023368 | 0.023368 | 0.023368 | 0.0 | 4.95 Comm | 0.012272 | 0.012272 | 0.012272 | 0.0 | 2.60 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.11 Other | | 0.03867 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 118520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118520 -389.57123 -389.57123 50.165702 -120.89676 67.535596 203.85827 -389.57123 0 118600 -389.5716 -389.5716 1.0044397 0.051030332 2.0554656 0.90682317 -389.5716 0 118700 -389.57161 -389.57161 0.14944369 0.48856231 0.27062791 -0.31085916 -389.57161 0 118800 -389.57161 -389.57161 0.042902554 0.036992167 0.055805118 0.035910378 -389.57161 0 118900 -389.57161 -389.57161 -3.0276171e-06 1.3601472e-05 -4.4067469e-05 2.1383146e-05 -389.57161 0 119000 -389.57161 -389.57161 -1.9267485e-06 -1.8463235e-06 -1.8729988e-06 -2.0609233e-06 -389.57161 0 119100 -389.57161 -389.57161 -3.243877e-08 -3.599049e-08 -2.7913539e-08 -3.3412282e-08 -389.57161 0 119152 -389.57161 -389.57161 3.8968942e-10 6.1326008e-10 1.3420961e-09 -7.8628789e-10 -389.57161 0 Loop time of 0.453699 on 1 procs for 632 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 = -389.571232681 -389.571610218 -389.571610218 Force two-norm initial, final = 0.298055 2.49264e-12 Force max component initial, final = 0.24202 1.59338e-12 Final line search alpha, max atom move = 1 1.59338e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3863 | 0.3863 | 0.3863 | 0.0 | 85.14 Neigh | 0.011616 | 0.011616 | 0.011616 | 0.0 | 2.56 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 2.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.04152 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 119152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119152 -389.53286 -389.53286 -3.6564163 -203.69864 17.899272 174.83011 -389.53286 0 119200 -389.53315 -389.53315 -0.71418351 0.021240188 -1.4567058 -0.70708489 -389.53315 0 119300 -389.53317 -389.53317 0.28856255 0.65764594 0.11321612 0.094825599 -389.53317 0 119400 -389.53317 -389.53317 0.20107501 0.19598915 0.16409456 0.24314133 -389.53317 0 119500 -389.53317 -389.53317 -0.007868368 -0.026388991 0.05118378 -0.048399893 -389.53317 0 119522 -389.53317 -389.53317 -0.0092805271 -0.005916059 -0.0065957119 -0.01532981 -389.53317 0 Loop time of 0.492024 on 1 procs for 370 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 = -389.53285542 -389.533165098 -389.533165098 Force two-norm initial, final = 0.323056 4.29556e-05 Force max component initial, final = 0.241846 1.81964e-05 Final line search alpha, max atom move = 1 1.81964e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40943 | 0.40943 | 0.40943 | 0.0 | 83.21 Neigh | 0.016261 | 0.016261 | 0.016261 | 0.0 | 3.30 Comm | 0.008589 | 0.008589 | 0.008589 | 0.0 | 1.75 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.07 Other | | 0.05731 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 119522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119522 -389.49371 -389.49371 -55.190023 -229.8671 -26.621106 90.918133 -389.49371 0 119600 -389.49385 -389.49385 1.2600139 1.2587362 1.402507 1.1187986 -389.49385 0 119700 -389.49385 -389.49385 0.028466263 -0.01695215 0.071102762 0.031248176 -389.49385 0 119800 -389.49385 -389.49385 0.16242693 0.34471442 -0.059658833 0.2022252 -389.49385 0 119900 -389.49385 -389.49385 2.5441084e-05 0.049267472 -0.069094723 0.019903574 -389.49385 0 120000 -389.49385 -389.49385 -0.0002382841 -0.00049190064 -0.00027849344 5.5541781e-05 -389.49385 0 120100 -389.49385 -389.49385 1.4075149e-07 8.5535681e-07 4.3937082e-06 -4.8268105e-06 -389.49385 0 120200 -389.49385 -389.49385 2.2341294e-08 -3.3534998e-06 6.1257117e-08 3.3592666e-06 -389.49385 0 120300 -389.49385 -389.49385 -2.2709651e-08 -2.3041469e-08 -2.3424394e-08 -2.1663091e-08 -389.49385 0 120375 -389.49385 -389.49385 -4.5760214e-09 -8.1206104e-09 -4.2018526e-09 -1.4056011e-09 -389.49385 0 Loop time of 0.991524 on 1 procs for 853 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 = -389.493705322 -389.493852844 -389.493852844 Force two-norm initial, final = 0.297231 1.12774e-11 Force max component initial, final = 0.272915 9.64328e-12 Final line search alpha, max atom move = 1 9.64328e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82669 | 0.82669 | 0.82669 | 0.0 | 83.38 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 2.14 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 2.13 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.10 Other | | 0.1213 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 120375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120375 -389.45701 -389.45701 -14.179867 -123.24583 -32.985611 113.69184 -389.45701 0 120400 -389.45716 -389.45716 3.4397829 1.376431 4.7711691 4.1717486 -389.45716 0 120500 -389.45717 -389.45717 0.80368797 1.3978487 -0.64611984 1.6593351 -389.45717 0 120600 -389.45717 -389.45717 0.43852666 0.34412958 1.1566797 -0.18522934 -389.45717 0 120700 -389.45717 -389.45717 0.49433906 -0.16259653 1.4415795 0.20403419 -389.45717 0 120800 -389.45717 -389.45717 0.41874027 0.48746769 0.30872621 0.4600269 -389.45717 0 120900 -389.45717 -389.45717 0.016655165 0.020745006 0.016860343 0.012360146 -389.45717 0 120973 -389.45717 -389.45717 2.3623693e-06 3.6861844e-05 -4.8456083e-05 1.8681347e-05 -389.45717 0 Loop time of 0.5794 on 1 procs for 598 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 = -389.457011044 -389.457174106 -389.457174106 Force two-norm initial, final = 0.206688 2.49821e-07 Force max component initial, final = 0.146319 6.47773e-08 Final line search alpha, max atom move = 1 6.47773e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50659 | 0.50659 | 0.50659 | 0.0 | 87.43 Neigh | 0.0061958 | 0.0061958 | 0.0061958 | 0.0 | 1.07 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 2.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.11 Other | | 0.05148 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 120973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120973 -389.42734 -389.42734 78.897452 86.704298 -16.836024 166.82408 -389.42734 0 121000 -389.42757 -389.42757 -2.0442583 -0.3331174 -4.1657358 -1.6339218 -389.42757 0 121100 -389.42761 -389.42761 2.8352228 3.6720288 3.9193212 0.91431846 -389.42761 0 121200 -389.42761 -389.42761 0.57331486 0.027622194 1.2448091 0.44751323 -389.42761 0 121300 -389.42761 -389.42761 0.4629296 1.0694098 0.053316179 0.26606281 -389.42761 0 121400 -389.42761 -389.42761 -0.029136918 -0.028389528 -0.028824506 -0.030196719 -389.42761 0 121500 -389.42761 -389.42761 -0.0029231972 -0.0033141358 -0.0025659282 -0.0028895276 -389.42761 0 121600 -389.42761 -389.42761 2.1688141e-06 -3.0553186e-05 1.6408723e-06 3.5418757e-05 -389.42761 0 121700 -389.42761 -389.42761 -8.4731884e-07 -4.1003834e-07 -8.0123123e-07 -1.330687e-06 -389.42761 0 121745 -389.42761 -389.42761 -9.5411042e-08 -6.2034517e-08 -6.3634133e-07 4.1214272e-07 -389.42761 0 Loop time of 0.816972 on 1 procs for 772 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 = -389.427338084 -389.42760891 -389.42760891 Force two-norm initial, final = 0.229212 9.07647e-10 Force max component initial, final = 0.198056 7.55673e-10 Final line search alpha, max atom move = 1 7.55673e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70718 | 0.70718 | 0.70718 | 0.0 | 86.56 Neigh | 0.012534 | 0.012534 | 0.012534 | 0.0 | 1.53 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 2.41 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.07657 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121745 -389.40823 -389.40823 82.001753 119.02218 -20.7859 147.76898 -389.40823 0 121800 -389.4084 -389.4084 -2.4486505 -0.218628 -4.9028295 -2.2244939 -389.4084 0 121900 -389.4084 -389.4084 -0.35562943 -0.21555617 -0.48185485 -0.36947728 -389.4084 0 122000 -389.4084 -389.4084 0.076716331 0.07612582 0.090576378 0.063446794 -389.4084 0 122100 -389.4084 -389.4084 0.002114537 0.0023573204 0.0016254045 0.002360886 -389.4084 0 122200 -389.4084 -389.4084 -4.2511818e-05 5.6919072e-06 -4.6981952e-05 -8.6245408e-05 -389.4084 0 122300 -389.4084 -389.4084 -1.3823619e-08 -3.7704601e-08 -1.0026004e-07 9.649378e-08 -389.4084 0 122400 -389.4084 -389.4084 1.2512742e-09 3.8188357e-09 3.3699721e-09 -3.4349851e-09 -389.4084 0 122500 -389.4084 -389.4084 5.0041892e-10 1.5854769e-09 -1.0750463e-09 9.9082626e-10 -389.4084 0 122523 -389.4084 -389.4084 -4.7844231e-09 -6.4749486e-10 -5.7583095e-09 -7.9474649e-09 -389.4084 0 Loop time of 0.885687 on 1 procs for 778 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 = -389.408233404 -389.408404283 -389.408404283 Force two-norm initial, final = 0.229079 1.17706e-11 Force max component initial, final = 0.175454 9.43635e-12 Final line search alpha, max atom move = 1 9.43635e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.738 | 0.738 | 0.738 | 0.0 | 83.33 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 1.46 Comm | 0.034268 | 0.034268 | 0.034268 | 0.0 | 3.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.09956 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 122523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122523 -389.39484 -389.39484 36.389403 15.270452 -20.141488 114.03925 -389.39484 0 122600 -389.39491 -389.39491 0.18819587 0.43713519 0.040045077 0.087407357 -389.39491 0 122700 -389.39491 -389.39491 -0.14367519 -0.28301459 -0.13181814 -0.016192849 -389.39491 0 122800 -389.39491 -389.39491 -0.26766703 -0.3822835 -0.037616344 -0.38310124 -389.39491 0 122900 -389.39491 -389.39491 -0.2470716 -0.18505736 0.18555981 -0.74171726 -389.39491 0 123000 -389.39491 -389.39491 -0.0001060801 -0.0014321852 -0.002556271 0.003670216 -389.39491 0 123100 -389.39491 -389.39491 -2.0511843e-05 -1.6285477e-05 -1.9586479e-05 -2.5663574e-05 -389.39491 0 123200 -389.39491 -389.39491 -2.7209397e-08 1.8100938e-08 -2.2547969e-08 -7.718116e-08 -389.39491 0 123217 -389.39491 -389.39491 1.9930934e-06 1.8107925e-06 2.2838256e-06 1.8846621e-06 -389.39491 0 Loop time of 0.517923 on 1 procs for 694 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 = -389.394842592 -389.39491458 -389.39491458 Force two-norm initial, final = 0.1397 4.1312e-09 Force max component initial, final = 0.13542 2.71237e-09 Final line search alpha, max atom move = 1 2.71237e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43349 | 0.43349 | 0.43349 | 0.0 | 83.70 Neigh | 0.0061722 | 0.0061722 | 0.0061722 | 0.0 | 1.19 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 3.38 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.15 Other | | 0.05984 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 123217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123217 -389.38256 -389.38256 20.343953 -36.405267 -4.8732263 102.31035 -389.38256 0 123300 -389.38262 -389.38262 0.50800409 1.0346137 -0.011631802 0.50103038 -389.38262 0 123400 -389.38262 -389.38262 0.37257153 0.32382861 0.17052984 0.62335613 -389.38262 0 123500 -389.38262 -389.38262 0.56092625 0.46070476 0.36843202 0.85364197 -389.38262 0 123600 -389.38262 -389.38262 -0.033416972 0.024803585 -0.03846333 -0.086591171 -389.38262 0 123700 -389.38262 -389.38262 0.00053898081 0.00056056974 -0.0034117486 0.0044681213 -389.38262 0 123800 -389.38262 -389.38262 -0.0043487762 -0.0049386052 -0.0037611752 -0.0043465482 -389.38262 0 123900 -389.38262 -389.38262 1.7686142e-06 2.568202e-06 3.1331952e-06 -3.9555469e-07 -389.38262 0 124000 -389.38262 -389.38262 -2.8202675e-09 -1.8232288e-08 9.8072728e-09 -3.5787422e-11 -389.38262 0 124100 -389.38262 -389.38262 1.0334957e-08 2.0953553e-08 2.692114e-09 7.3592028e-09 -389.38262 0 124136 -389.38262 -389.38262 -1.062534e-08 -1.5606379e-08 -1.7207609e-08 9.3796935e-10 -389.38262 0 Loop time of 0.904457 on 1 procs for 919 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 = -389.382563138 -389.382616609 -389.382616609 Force two-norm initial, final = 0.129657 2.76997e-11 Force max component initial, final = 0.121499 2.04363e-11 Final line search alpha, max atom move = 1 2.04363e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71585 | 0.71585 | 0.71585 | 0.0 | 79.15 Neigh | 0.0096145 | 0.0096145 | 0.0096145 | 0.0 | 1.06 Comm | 0.061727 | 0.061727 | 0.061727 | 0.0 | 6.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.10 Other | | 0.1162 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 124136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124136 -389.37647 -389.37647 -21.5984 -130.85853 -3.1583717 69.221706 -389.37647 0 124200 -389.37652 -389.37652 -0.85391313 -1.3095423 2.941347 -4.1935441 -389.37652 0 124300 -389.37652 -389.37652 -0.036167081 0.012197661 -0.12647803 0.0057791239 -389.37652 0 124400 -389.37652 -389.37652 -6.7170473e-05 -0.00012091257 0.00044998659 -0.00053058544 -389.37652 0 124500 -389.37652 -389.37652 -3.4610296e-06 0.00021774669 -0.00010404361 -0.00012408616 -389.37652 0 124600 -389.37652 -389.37652 -1.5812382e-08 -2.8038347e-08 -1.4973346e-08 -4.4254524e-09 -389.37652 0 124700 -389.37652 -389.37652 -3.1253718e-09 -5.9056715e-09 -7.0357424e-10 -2.7668697e-09 -389.37652 0 124726 -389.37652 -389.37652 -1.1748966e-09 -2.6638174e-09 -4.7934479e-10 -3.8152779e-10 -389.37652 0 Loop time of 0.835763 on 1 procs for 590 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 = -389.37647061 -389.376519325 -389.376519325 Force two-norm initial, final = 0.176688 3.60627e-12 Force max component initial, final = 0.155406 3.16399e-12 Final line search alpha, max atom move = 1 3.16399e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71945 | 0.71945 | 0.71945 | 0.0 | 86.08 Neigh | 0.005105 | 0.005105 | 0.005105 | 0.0 | 0.61 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 3.29 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.08292 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 124726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124726 -389.38071 -389.38071 -10.908898 -97.919519 -1.9971879 67.190012 -389.38071 0 124800 -389.38078 -389.38078 -0.20886603 -0.46637773 -0.078937321 -0.081283029 -389.38078 0 124900 -389.38078 -389.38078 -0.18939312 -0.11523596 -0.30465413 -0.14828926 -389.38078 0 125000 -389.38078 -389.38078 -0.13250531 -0.11781534 -0.17172468 -0.10797591 -389.38078 0 125100 -389.38078 -389.38078 0.1221906 0.13666228 0.1305449 0.099364615 -389.38078 0 125200 -389.38078 -389.38078 0.0043077061 -0.0030835616 0.0080639201 0.0079427599 -389.38078 0 125300 -389.38078 -389.38078 6.3140576e-05 6.2955434e-05 4.5560116e-05 8.0906179e-05 -389.38078 0 125337 -389.38078 -389.38078 -0.00032756572 -0.00034059898 -0.00029133349 -0.0003507647 -389.38078 0 Loop time of 0.576925 on 1 procs for 611 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 = -389.380712912 -389.380780791 -389.380780791 Force two-norm initial, final = 0.143801 6.76355e-07 Force max component initial, final = 0.116286 4.16506e-07 Final line search alpha, max atom move = 1 4.16506e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48329 | 0.48329 | 0.48329 | 0.0 | 83.77 Neigh | 0.0075784 | 0.0075784 | 0.0075784 | 0.0 | 1.31 Comm | 0.015811 | 0.015811 | 0.015811 | 0.0 | 2.74 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.12 Other | | 0.06945 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 125337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125337 -389.39242 -389.39242 81.852207 105.88003 13.564674 126.11192 -389.39242 0 125400 -389.3925 -389.3925 -0.10348765 0.24314782 -0.42576065 -0.12785014 -389.3925 0 125500 -389.39251 -389.39251 0.11399765 0.18760969 0.11281532 0.041567945 -389.39251 0 125600 -389.39251 -389.39251 -0.44940317 -0.43596335 -0.46008547 -0.4521607 -389.39251 0 125700 -389.39251 -389.39251 -0.00041499571 0.012040078 -0.0073084174 -0.005976648 -389.39251 0 125800 -389.39251 -389.39251 -0.00025416822 0.0002091729 -0.001140668 0.00016899043 -389.39251 0 125819 -389.39251 -389.39251 5.0622852e-05 6.069174e-05 4.1249983e-05 4.9926831e-05 -389.39251 0 Loop time of 0.459669 on 1 procs for 482 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 = -389.392418309 -389.392510513 -389.392510513 Force two-norm initial, final = 0.197434 2.23239e-07 Force max component initial, final = 0.149765 7.20774e-08 Final line search alpha, max atom move = 1 7.20774e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35166 | 0.35166 | 0.35166 | 0.0 | 76.50 Neigh | 0.03596 | 0.03596 | 0.03596 | 0.0 | 7.82 Comm | 0.028867 | 0.028867 | 0.028867 | 0.0 | 6.28 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.10 Other | | 0.04261 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 125819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125819 -389.40803 -389.40803 138.33499 208.89916 16.229265 189.87655 -389.40803 0 125900 -389.40823 -389.40823 -2.8028286 -0.87484454 -4.3003186 -3.2333227 -389.40823 0 126000 -389.40824 -389.40824 -0.42234202 0.054644682 -0.56957328 -0.75209748 -389.40824 0 126100 -389.40824 -389.40824 0.04220917 0.033319679 0.051727145 0.041580687 -389.40824 0 126200 -389.40824 -389.40824 2.9407412e-05 0.001816691 -0.0018524202 0.0001239514 -389.40824 0 126300 -389.40824 -389.40824 7.0124275e-05 5.1297211e-05 0.00010898579 5.0089822e-05 -389.40824 0 126400 -389.40824 -389.40824 8.8992157e-08 4.2447126e-07 -1.7372124e-07 1.6226454e-08 -389.40824 0 126500 -389.40824 -389.40824 -1.4701883e-07 -1.8725945e-07 -1.3857888e-07 -1.1521817e-07 -389.40824 0 126572 -389.40824 -389.40824 1.4051669e-08 9.0768435e-09 -2.9451167e-09 3.6023281e-08 -389.40824 0 Loop time of 0.539425 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408026089 -389.408241339 -389.408241339 Force two-norm initial, final = 0.336632 4.69771e-11 Force max component initial, final = 0.248107 4.2786e-11 Final line search alpha, max atom move = 1 4.2786e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45273 | 0.45273 | 0.45273 | 0.0 | 83.93 Neigh | 0.006547 | 0.006547 | 0.006547 | 0.0 | 1.21 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 3.35 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.15 Other | | 0.06111 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 126572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126572 -389.42525 -389.42525 149.42449 176.78506 23.266687 248.22171 -389.42525 0 126600 -389.42552 -389.42552 -18.609023 -21.240744 -20.533123 -14.053202 -389.42552 0 126700 -389.42563 -389.42563 -3.8852 0.54315394 -4.6334473 -7.5653066 -389.42563 0 126800 -389.42564 -389.42564 0.094440456 0.14976711 0.001635089 0.13191917 -389.42564 0 126900 -389.42564 -389.42564 0.081528816 0.24854853 0.063807558 -0.067769635 -389.42564 0 127000 -389.42564 -389.42564 0.015577624 0.21548098 -0.095191384 -0.073556719 -389.42564 0 127100 -389.42564 -389.42564 -9.180831e-05 -0.00016605141 -0.00012111286 1.1739344e-05 -389.42564 0 127200 -389.42564 -389.42564 -3.1703546e-05 -3.9033272e-05 -2.8247116e-05 -2.783025e-05 -389.42564 0 127210 -389.42564 -389.42564 -2.0979128e-07 2.6444768e-07 -6.4804332e-08 -8.2901718e-07 -389.42564 0 Loop time of 0.460293 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425246331 -389.425637712 -389.425637712 Force two-norm initial, final = 0.364251 6.83315e-09 Force max component initial, final = 0.294867 1.55381e-09 Final line search alpha, max atom move = 1 1.55381e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3674 | 0.3674 | 0.3674 | 0.0 | 79.82 Neigh | 0.026822 | 0.026822 | 0.026822 | 0.0 | 5.83 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 3.55 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.15 Other | | 0.04889 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 127210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127210 -389.44184 -389.44184 145.378 107.89024 27.509032 300.73473 -389.44184 0 127300 -389.44257 -389.44257 -22.846791 -36.894202 -28.729867 -2.9163047 -389.44257 0 127400 -389.44265 -389.44265 -0.42909236 -0.45795172 0.37843357 -1.2077589 -389.44265 0 127500 -389.44266 -389.44266 -0.26561829 -0.25647243 -0.29966243 -0.24072002 -389.44266 0 127600 -389.44266 -389.44266 -0.024211298 0.035012096 0.00065040881 -0.1082964 -389.44266 0 127700 -389.44266 -389.44266 -0.059770985 -0.061552591 -0.036928045 -0.080832317 -389.44266 0 127800 -389.44266 -389.44266 0.036727698 0.036316357 0.038308418 0.035558319 -389.44266 0 127900 -389.44266 -389.44266 -0.016134084 -0.018146316 -0.020805586 -0.0094503506 -389.44266 0 128000 -389.44266 -389.44266 -0.00024599317 0.00061784547 -0.00098216726 -0.00037365771 -389.44266 0 128094 -389.44266 -389.44266 1.695772e-09 3.706774e-07 -3.4029427e-07 -2.5295807e-08 -389.44266 0 Loop time of 0.727807 on 1 procs for 884 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 = -389.44183527 -389.442655845 -389.442655845 Force two-norm initial, final = 0.382613 1.27245e-09 Force max component initial, final = 0.357335 4.40579e-10 Final line search alpha, max atom move = 1 4.40579e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.548 | 0.548 | 0.548 | 0.0 | 75.29 Neigh | 0.064376 | 0.064376 | 0.064376 | 0.0 | 8.85 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 4.89 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.13 Other | | 0.07878 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 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 : 128094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128094 -389.45534 -389.45534 -14.342158 -19.591941 6.2054912 -29.640025 -389.45534 0 128100 -389.45536 -389.45536 7.2676565 11.46604 -5.2523377 15.589267 -389.45536 0 128200 -389.45537 -389.45537 -0.37784477 -0.046925542 -0.27884977 -0.80775899 -389.45537 0 128300 -389.45537 -389.45537 0.00783438 -0.015235841 0.020384671 0.018354309 -389.45537 0 128336 -389.45537 -389.45537 0.021917829 0.020082585 0.029042941 0.016627962 -389.45537 0 Loop time of 0.259681 on 1 procs for 242 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455338613 -389.455374284 -389.455374284 Force two-norm initial, final = 0.0463363 7.46166e-05 Force max component initial, final = 0.0352296 3.45174e-05 Final line search alpha, max atom move = 1 3.45174e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.219 | 0.219 | 0.219 | 0.0 | 84.33 Neigh | 0.004524 | 0.004524 | 0.004524 | 0.0 | 1.74 Comm | 0.0060053 | 0.0060053 | 0.0060053 | 0.0 | 2.31 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.11 Other | | 0.02982 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 128336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128336 -389.45865 -389.45865 15.313397 0.036215714 11.692387 34.211588 -389.45865 0 128400 -389.45866 -389.45866 0.28354152 2.4084402 0.33340924 -1.8912249 -389.45866 0 128500 -389.45866 -389.45866 0.21886284 0.05126344 0.80165792 -0.19633283 -389.45866 0 128600 -389.45866 -389.45866 0.21668427 0.14856756 0.3713387 0.13014654 -389.45866 0 128700 -389.45866 -389.45866 -0.473967 -0.42388554 -0.52137645 -0.47663901 -389.45866 0 128800 -389.45866 -389.45866 -0.011364302 -0.021552174 0.0036387865 -0.016179518 -389.45866 0 128900 -389.45866 -389.45866 -4.3031231e-05 1.6286921e-05 -0.0001245004 -2.0880214e-05 -389.45866 0 129000 -389.45866 -389.45866 -6.7254257e-08 -1.4530307e-07 -5.5402976e-09 -5.0919403e-08 -389.45866 0 129038 -389.45866 -389.45866 -2.1892258e-07 -1.897072e-07 -2.5316013e-07 -2.139004e-07 -389.45866 0 Loop time of 0.917163 on 1 procs for 702 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 = -389.458649309 -389.4586555 -389.4586555 Force two-norm initial, final = 0.0431819 5.24666e-10 Force max component initial, final = 0.0406616 3.00896e-10 Final line search alpha, max atom move = 1 3.00896e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75691 | 0.75691 | 0.75691 | 0.0 | 82.53 Neigh | 0.0025847 | 0.0025847 | 0.0025847 | 0.0 | 0.28 Comm | 0.044685 | 0.044685 | 0.044685 | 0.0 | 4.87 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.08 Other | | 0.1122 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 129038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129038 -389.4464 -389.4464 -162.01961 -123.10052 -20.726792 -342.23151 -389.4464 0 129100 -389.4472 -389.4472 12.657729 24.495112 8.6194179 4.8586558 -389.4472 0 129200 -389.44726 -389.44726 1.6050376 1.6877571 1.6908496 1.4365062 -389.44726 0 129300 -389.44727 -389.44727 0.58575444 0.67797676 0.12601361 0.95327295 -389.44727 0 129400 -389.44727 -389.44727 -0.0002198276 -0.00014049605 -0.00092892359 0.00040993684 -389.44727 0 129500 -389.44727 -389.44727 0.0016218132 0.0017464842 0.0015211419 0.0015978135 -389.44727 0 129554 -389.44727 -389.44727 3.6161709e-05 3.4649629e-05 3.6364541e-05 3.7470958e-05 -389.44727 0 Loop time of 0.370129 on 1 procs for 516 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 = -389.446398957 -389.44726526 -389.44726526 Force two-norm initial, final = 0.434796 8.62837e-08 Force max component initial, final = 0.406763 4.4544e-08 Final line search alpha, max atom move = 1 4.4544e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28868 | 0.28868 | 0.28868 | 0.0 | 77.99 Neigh | 0.030001 | 0.030001 | 0.030001 | 0.0 | 8.11 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 3.63 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.13 Other | | 0.03744 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 129554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129554 -389.41484 -389.41484 -129.08444 -139.74099 -25.627146 -221.88517 -389.41484 0 129600 -389.4151 -389.4151 4.3326477 -4.5169167 2.2776947 15.237165 -389.4151 0 129700 -389.41512 -389.41512 -2.6637827 -1.6548293 -1.0869596 -5.2495593 -389.41512 0 129800 -389.41513 -389.41513 -0.18448387 0.26448369 -0.57734227 -0.24059302 -389.41513 0 129900 -389.41513 -389.41513 -0.10510196 -0.11056428 -0.10869145 -0.096050144 -389.41513 0 130000 -389.41513 -389.41513 0.030148713 0.050931409 0.00035004286 0.039164688 -389.41513 0 130100 -389.41513 -389.41513 -5.5065999e-06 0.00013700918 -4.8172953e-05 -0.00010535602 -389.41513 0 130200 -389.41513 -389.41513 -1.4383805e-06 1.6908507e-05 -5.910293e-06 -1.5313356e-05 -389.41513 0 130300 -389.41513 -389.41513 7.7151359e-08 7.9120611e-07 -2.822079e-08 -5.3153125e-07 -389.41513 0 130400 -389.41513 -389.41513 -1.8643387e-09 7.1697326e-09 -3.6525309e-09 -9.1102177e-09 -389.41513 0 130462 -389.41513 -389.41513 -2.0663202e-09 -9.2919114e-10 -2.8609556e-09 -2.4088139e-09 -389.41513 0 Loop time of 1.17571 on 1 procs for 908 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 = -389.414839177 -389.415127787 -389.415127787 Force two-norm initial, final = 0.314907 8.70966e-12 Force max component initial, final = 0.263641 3.39841e-12 Final line search alpha, max atom move = 1 3.39841e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97923 | 0.97923 | 0.97923 | 0.0 | 83.29 Neigh | 0.041887 | 0.041887 | 0.041887 | 0.0 | 3.56 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 4.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.07 Other | | 0.1013 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 130462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130462 -389.3541 -389.3541 12.082385 -71.730418 -27.734913 135.71249 -389.3541 0 130500 -389.35506 -389.35506 -22.819671 1.7922837 -31.200235 -39.051062 -389.35506 0 130600 -389.35508 -389.35508 0.1923465 0.25113529 0.15725824 0.16864598 -389.35508 0 130700 -389.35508 -389.35508 0.37020346 1.131401 -0.24057197 0.21978132 -389.35508 0 130800 -389.35508 -389.35508 0.15727674 0.023513843 0.26844174 0.17987463 -389.35508 0 130877 -389.35508 -389.35508 2.0205404e-05 -0.00033407271 0.0013817377 -0.00098704875 -389.35508 0 Loop time of 0.570521 on 1 procs for 415 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 = -389.354097173 -389.355083175 -389.355083175 Force two-norm initial, final = 0.221638 7.36817e-06 Force max component initial, final = 0.161221 1.64145e-06 Final line search alpha, max atom move = 1 1.64145e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42 | 0.42 | 0.42 | 0.0 | 73.62 Neigh | 0.040618 | 0.040618 | 0.040618 | 0.0 | 7.12 Comm | 0.026862 | 0.026862 | 0.026862 | 0.0 | 4.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.07 Other | | 0.08259 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 130877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130877 -389.26535 -389.26535 158.23137 26.05928 0.31102415 448.3238 -389.26535 0 130900 -389.26863 -389.26863 -8.6578046 -20.042515 17.882781 -23.81368 -389.26863 0 131000 -389.26892 -389.26892 -0.81845635 -2.5162063 -0.39853169 0.45936892 -389.26892 0 131100 -389.26893 -389.26893 0.46737587 0.39470548 1.1353844 -0.1279623 -389.26893 0 131200 -389.26893 -389.26893 -0.14753485 -0.37129034 0.65665036 -0.72796456 -389.26893 0 131300 -389.26893 -389.26893 0.032977406 0.065770434 0.030937043 0.0022247408 -389.26893 0 131400 -389.26893 -389.26893 0.05615294 -0.0049587286 0.0010943195 0.17232323 -389.26893 0 131500 -389.26893 -389.26893 0.024639605 0.052773689 0.017348703 0.0037964237 -389.26893 0 131600 -389.26893 -389.26893 0.0015727625 0.0031585658 0.0011615276 0.00039819406 -389.26893 0 131700 -389.26893 -389.26893 2.0406588e-05 1.8658821e-05 2.0825306e-05 2.1735636e-05 -389.26893 0 131800 -389.26893 -389.26893 -1.7392481e-07 -1.9980064e-07 -2.300506e-07 -9.192319e-08 -389.26893 0 131899 -389.26893 -389.26893 -5.8911628e-09 -5.6766575e-09 -6.7710589e-09 -5.2257719e-09 -389.26893 0 Loop time of 0.98935 on 1 procs for 1022 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 = -389.26535283 -389.268926642 -389.268926642 Force two-norm initial, final = 0.575837 1.40824e-11 Force max component initial, final = 0.532611 8.0457e-12 Final line search alpha, max atom move = 1 8.0457e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81486 | 0.81486 | 0.81486 | 0.0 | 82.36 Neigh | 0.069672 | 0.069672 | 0.069672 | 0.0 | 7.04 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 2.27 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.08123 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 131899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131899 -389.15935 -389.15935 297.68951 149.03902 54.580172 689.44933 -389.15935 0 131900 -389.15959 -389.15959 -232.19556 -314.12502 -345.39516 -37.066492 -389.15959 0 132000 -389.16611 -389.16611 -0.63330174 -0.88699548 1.0187007 -2.0316104 -389.16611 0 132100 -389.16616 -389.16616 0.53007362 -0.2804519 2.0909653 -0.22029255 -389.16616 0 132200 -389.16616 -389.16616 0.402626 0.35182812 0.27877293 0.57727696 -389.16616 0 132300 -389.16616 -389.16616 0.80293452 0.25323001 1.1357901 1.0197834 -389.16616 0 132400 -389.16616 -389.16616 0.031083231 -0.086377976 -0.0071024759 0.18673015 -389.16616 0 132500 -389.16616 -389.16616 0.091647249 0.14126386 0.083702554 0.049975338 -389.16616 0 132600 -389.16616 -389.16616 0.013974769 0.012426658 -0.055747729 0.085245378 -389.16616 0 132659 -389.16616 -389.16616 0.0043500609 0.0032227819 -0.010838088 0.020665489 -389.16616 0 Loop time of 0.97041 on 1 procs for 760 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159351095 -389.166159755 -389.166159755 Force two-norm initial, final = 0.889127 2.81862e-05 Force max component initial, final = 0.819277 2.4554e-05 Final line search alpha, max atom move = 1 2.4554e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81516 | 0.81516 | 0.81516 | 0.0 | 84.00 Neigh | 0.027544 | 0.027544 | 0.027544 | 0.0 | 2.84 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 3.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.01592 | 0.01592 | 0.01592 | 0.0 | 1.64 Other | | 0.08123 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 132659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132659 -389.04865 -389.04865 403.94173 241.05219 117.19343 853.57958 -389.04865 0 132700 -389.05704 -389.05704 58.474577 37.726529 85.665478 52.031724 -389.05704 0 132800 -389.05728 -389.05728 7.6695394 1.7403404 11.897699 9.3705786 -389.05728 0 132900 -389.05729 -389.05729 -1.3545578 -2.7489892 -0.085878516 -1.2288056 -389.05729 0 133000 -389.05729 -389.05729 -1.1265388 -1.2539407 -1.1519062 -0.97376948 -389.05729 0 133100 -389.05729 -389.05729 0.5973463 0.31052226 0.51438125 0.96713539 -389.05729 0 133200 -389.05729 -389.05729 0.15017556 0.12068588 0.11144271 0.21839809 -389.05729 0 133300 -389.05729 -389.05729 0.32282741 0.62706675 0.27344442 0.067971064 -389.05729 0 133400 -389.05729 -389.05729 0.026611932 0.022398758 0.14273896 -0.085301926 -389.05729 0 133466 -389.05729 -389.05729 0.0084232071 0.0075043579 0.0090892942 0.0086759692 -389.05729 0 Loop time of 0.700841 on 1 procs for 807 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 = -389.048649208 -389.057293929 -389.057293929 Force two-norm initial, final = 1.11331 1.82173e-05 Force max component initial, final = 1.01481 1.08111e-05 Final line search alpha, max atom move = 1 1.08111e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56368 | 0.56368 | 0.56368 | 0.0 | 80.43 Neigh | 0.060089 | 0.060089 | 0.060089 | 0.0 | 8.57 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 2.70 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.05722 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 133466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133466 -388.93658 -388.93658 390.60364 247.17183 95.56904 829.07007 -388.93658 0 133500 -388.9451 -388.9451 -5.4070229 6.3495371 132.93268 -155.50328 -388.9451 0 133600 -388.94538 -388.94538 -1.2970926 -1.1160789 -1.7352756 -1.0399234 -388.94538 0 133700 -388.94539 -388.94539 -0.16138847 -2.0490309 -0.91715331 2.4820188 -388.94539 0 133800 -388.94539 -388.94539 -0.043140755 0.31516206 -0.25892375 -0.18566058 -388.94539 0 133900 -388.94539 -388.94539 0.28869785 0.21948622 0.32868145 0.31792588 -388.94539 0 134000 -388.94539 -388.94539 0.038408763 0.038092747 0.10129486 -0.024161322 -388.94539 0 134100 -388.94539 -388.94539 0.031782943 0.039323196 0.075204613 -0.019178979 -388.94539 0 134190 -388.94539 -388.94539 0.00023900908 -0.0071455269 0.0070423741 0.00082018001 -388.94539 0 Loop time of 0.600459 on 1 procs for 724 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 = -388.936584932 -388.945391111 -388.945391111 Force two-norm initial, final = 1.08777 1.20615e-05 Force max component initial, final = 0.986207 8.50509e-06 Final line search alpha, max atom move = 1 8.50509e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48846 | 0.48846 | 0.48846 | 0.0 | 81.35 Neigh | 0.041436 | 0.041436 | 0.041436 | 0.0 | 6.90 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 3.07 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134190 -388.82865 -388.82865 473.50415 355.55402 154.6587 910.29972 -388.82865 0 134200 -388.83687 -388.83687 113.21088 20.585096 -331.56198 650.60951 -388.83687 0 134300 -388.83929 -388.83929 -5.1838755 -0.2848258 1.0660538 -16.332855 -388.83929 0 134400 -388.83935 -388.83935 0.13200008 1.1680543 1.1667414 -1.9387955 -388.83935 0 134500 -388.83935 -388.83935 -0.2226268 -0.86995696 0.5333974 -0.33132082 -388.83935 0 134600 -388.83935 -388.83935 0.021570873 0.007009839 0.015741012 0.041961768 -388.83935 0 134700 -388.83935 -388.83935 -0.0022784735 0.0088688698 -0.0052902774 -0.010414013 -388.83935 0 134800 -388.83935 -388.83935 0.0018841709 0.004851968 0.0020804742 -0.0012799295 -388.83935 0 134881 -388.83935 -388.83935 -2.069104e-05 -7.8734035e-05 0.00026621045 -0.00024954953 -388.83935 0 Loop time of 0.769444 on 1 procs for 691 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 = -388.828653632 -388.83935161 -388.83935161 Force two-norm initial, final = 1.22802 1.07085e-06 Force max component initial, final = 1.08344 3.17053e-07 Final line search alpha, max atom move = 1 3.17053e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57122 | 0.57122 | 0.57122 | 0.0 | 74.24 Neigh | 0.055367 | 0.055367 | 0.055367 | 0.0 | 7.20 Comm | 0.046038 | 0.046038 | 0.046038 | 0.0 | 5.98 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.09597 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 122 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 : 134881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134881 -388.73286 -388.73286 455.63458 324.05933 156.51144 886.33297 -388.73286 0 134900 -388.74257 -388.74257 -25.001445 24.621526 -3.1342674 -96.491594 -388.74257 0 135000 -388.74466 -388.74466 -4.3452822 0.36015083 -1.3918293 -12.004168 -388.74466 0 135100 -388.74478 -388.74478 0.014895239 1.9979748 -0.47868131 -1.4746078 -388.74478 0 135200 -388.74479 -388.74479 0.49158139 0.8603768 -0.048213326 0.66258069 -388.74479 0 135300 -388.74479 -388.74479 -0.002701969 -0.0013536686 0.021712476 -0.028464714 -388.74479 0 135336 -388.74479 -388.74479 -0.0025149931 0.001531728 -0.0011466924 -0.007930015 -388.74479 0 Loop time of 0.352862 on 1 procs for 455 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.732862539 -388.744788138 -388.744788138 Force two-norm initial, final = 1.18576 1.71732e-05 Force max component initial, final = 1.05568 9.44516e-06 Final line search alpha, max atom move = 1 9.44516e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23879 | 0.23879 | 0.23879 | 0.0 | 67.67 Neigh | 0.056829 | 0.056829 | 0.056829 | 0.0 | 16.11 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 7.31 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.13 Other | | 0.03091 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 167 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135336 -388.65834 -388.65834 462.71264 390.68538 201.21711 796.23543 -388.65834 0 135400 -388.67094 -388.67094 121.5098 51.596535 216.47928 96.453588 -388.67094 0 135500 -388.67266 -388.67266 2.6317223 2.7201592 2.4118526 2.7631552 -388.67266 0 135600 -388.67268 -388.67268 -0.38250085 -0.35702341 -1.4869145 0.69643538 -388.67268 0 135700 -388.67268 -388.67268 -0.14223969 -0.11468271 -0.081872543 -0.23016381 -388.67268 0 135800 -388.67268 -388.67268 0.045772748 0.04125124 0.0415981 0.054468904 -388.67268 0 135900 -388.67268 -388.67268 0.00064850213 0.0019853575 0.0019396074 -0.0019794585 -388.67268 0 136000 -388.67268 -388.67268 0.00010096325 -9.2751017e-06 0.00044891748 -0.00013675263 -388.67268 0 136100 -388.67268 -388.67268 9.7487373e-05 1.2584712e-05 0.00012445317 0.00015542424 -388.67268 0 136157 -388.67268 -388.67268 -1.2516139e-08 1.9256313e-07 -4.9003811e-08 -1.8110774e-07 -388.67268 0 Loop time of 0.882841 on 1 procs for 821 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 = -388.65834462 -388.67268378 -388.67268378 Force two-norm initial, final = 1.12367 1.19216e-09 Force max component initial, final = 0.949223 2.93748e-10 Final line search alpha, max atom move = 1 2.93748e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70465 | 0.70465 | 0.70465 | 0.0 | 79.82 Neigh | 0.062201 | 0.062201 | 0.062201 | 0.0 | 7.05 Comm | 0.03139 | 0.03139 | 0.03139 | 0.0 | 3.56 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.08368 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 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 : 136157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136157 -388.61654 -388.61654 319.43489 355.93998 97.417659 504.94703 -388.61654 0 136200 -388.62766 -388.62766 -123.40582 -78.202639 -45.552151 -246.46266 -388.62766 0 136300 -388.62972 -388.62972 37.433016 61.853278 10.098316 40.347453 -388.62972 0 136400 -388.62978 -388.62978 -4.8214082 -1.5331541 -4.8402155 -8.0908549 -388.62978 0 136500 -388.62979 -388.62979 -0.044615604 -0.080812949 -0.090195191 0.037161326 -388.62979 0 136600 -388.62979 -388.62979 0.23841258 0.21706293 0.29376252 0.20441229 -388.62979 0 136700 -388.62979 -388.62979 0.060872342 0.062015377 0.049427367 0.07117428 -388.62979 0 136729 -388.62979 -388.62979 -0.0029022231 -0.0024542168 -0.00012441092 -0.0061280416 -388.62979 0 Loop time of 0.670721 on 1 procs for 572 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 = -388.616544628 -388.629786874 -388.629786874 Force two-norm initial, final = 0.776815 1.48123e-05 Force max component initial, final = 0.602787 7.31283e-06 Final line search alpha, max atom move = 1 7.31283e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56121 | 0.56121 | 0.56121 | 0.0 | 83.67 Neigh | 0.038389 | 0.038389 | 0.038389 | 0.0 | 5.72 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 2.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.05574 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 115 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 : 136729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136729 -388.59882 -388.59882 335.03106 365.39764 110.62956 529.06599 -388.59882 0 136800 -388.61195 -388.61195 -44.54871 -39.293609 -44.421649 -49.930871 -388.61195 0 136900 -388.61359 -388.61359 5.4646137 3.1854613 9.7923358 3.416044 -388.61359 0 137000 -388.61378 -388.61378 4.1455141 -3.4696183 17.957027 -2.050866 -388.61378 0 137100 -388.61379 -388.61379 -0.010536672 -0.094448636 -0.073512839 0.13635146 -388.61379 0 137200 -388.61379 -388.61379 0.2471761 0.15628493 0.48009634 0.10514703 -388.61379 0 137300 -388.61379 -388.61379 0.33869033 0.24936645 0.56160367 0.20510088 -388.61379 0 137400 -388.61379 -388.61379 0.14064755 0.19280654 0.15261604 0.076520087 -388.61379 0 137500 -388.61379 -388.61379 -0.4653157 -0.36457148 -0.76958514 -0.26179048 -388.61379 0 137600 -388.61379 -388.61379 -0.3602481 -0.58096563 -0.26798116 -0.2317975 -388.61379 0 137700 -388.61379 -388.61379 -0.2380407 -0.16724091 -0.41791744 -0.12896375 -388.61379 0 137800 -388.61379 -388.61379 0.055375413 0.0042744535 0.25110022 -0.089248431 -388.61379 0 137900 -388.61379 -388.61379 -0.00031334181 -0.00044131822 -0.0011831069 0.00068439965 -388.61379 0 138000 -388.61379 -388.61379 8.3826227e-05 0.00056992831 1.535473e-06 -0.0003199851 -388.61379 0 138047 -388.61379 -388.61379 3.2355566e-05 2.8337117e-05 3.3553985e-05 3.5175595e-05 -388.61379 0 Loop time of 1.7505 on 1 procs for 1318 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 = -388.598817165 -388.613793013 -388.613793013 Force two-norm initial, final = 0.801824 9.94457e-08 Force max component initial, final = 0.632492 4.20433e-08 Final line search alpha, max atom move = 1 4.20433e-08 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 79.66 Neigh | 0.082508 | 0.082508 | 0.082508 | 0.0 | 4.71 Comm | 0.083307 | 0.083307 | 0.083307 | 0.0 | 4.76 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.07 Other | | 0.1888 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138047 -388.61784 -388.61784 496.88275 568.67936 167.8472 754.12169 -388.61784 0 138100 -388.63087 -388.63087 110.42751 59.320785 169.66059 102.30114 -388.63087 0 138200 -388.63339 -388.63339 -1.692922 -3.4020297 -1.2019425 -0.47479393 -388.63339 0 138300 -388.63341 -388.63341 2.8183526 2.7257211 0.10516787 5.6241688 -388.63341 0 138400 -388.63341 -388.63341 17.401544 15.619514 28.054291 8.5308258 -388.63341 0 138500 -388.63341 -388.63341 0.81390793 0.16972687 1.2933551 0.97864185 -388.63341 0 138600 -388.63341 -388.63341 0.34570768 0.71261295 0.23356834 0.090941759 -388.63341 0 138700 -388.63341 -388.63341 0.2984035 -0.096503009 0.42055542 0.5711581 -388.63341 0 138800 -388.63341 -388.63341 -0.35418604 -0.39437435 -0.25410077 -0.414083 -388.63341 0 138900 -388.63341 -388.63341 -0.011907994 -0.018293834 -0.0025038809 -0.014926266 -388.63341 0 139000 -388.63341 -388.63341 -0.0029985301 -0.01285911 0.00030092872 0.0035625912 -388.63341 0 139100 -388.63341 -388.63341 -0.00089733759 -0.00090892094 -0.0009627536 -0.00082033822 -388.63341 0 139200 -388.63341 -388.63341 -3.9268914e-06 3.1497639e-06 4.4063742e-06 -1.9336812e-05 -388.63341 0 139300 -388.63341 -388.63341 2.0960493e-09 1.5060021e-09 2.9572706e-09 1.8248753e-09 -388.63341 0 139357 -388.63341 -388.63341 -2.2471479e-09 3.4051685e-10 -1.4144273e-09 -5.6675334e-09 -388.63341 0 Loop time of 0.884246 on 1 procs for 1310 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 = -388.617841645 -388.633414314 -388.633414314 Force two-norm initial, final = 1.16315 7.67035e-12 Force max component initial, final = 0.90341 6.79115e-12 Final line search alpha, max atom move = 1 6.79115e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70582 | 0.70582 | 0.70582 | 0.0 | 79.82 Neigh | 0.064555 | 0.064555 | 0.064555 | 0.0 | 7.30 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 3.16 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.13 Other | | 0.08445 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 114 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 : 139357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139357 -388.65177 -388.65177 167.71333 195.60077 55.313028 252.2262 -388.65177 0 139400 -388.6528 -388.6528 6.9341908 -8.935783 21.054711 8.6836447 -388.6528 0 139500 -388.653 -388.653 2.4308167 2.4089478 2.4217795 2.4617229 -388.653 0 139600 -388.65301 -388.65301 -0.9175211 -4.9727138 0.41178006 1.8083704 -388.65301 0 139700 -388.65301 -388.65301 0.054959186 -0.073508178 0.19716132 0.04122442 -388.65301 0 139800 -388.65301 -388.65301 -0.001340314 -0.042713829 -0.0098031637 0.048496051 -388.65301 0 139900 -388.65301 -388.65301 -1.2777891e-06 -9.195539e-05 7.7096277e-06 8.0412395e-05 -388.65301 0 140000 -388.65301 -388.65301 -1.5048311e-07 4.5806031e-07 -1.6762511e-06 7.6674145e-07 -388.65301 0 140043 -388.65301 -388.65301 -6.4971068e-07 -8.7575246e-07 -6.444946e-07 -4.2888498e-07 -388.65301 0 Loop time of 0.779782 on 1 procs for 686 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651772769 -388.653011242 -388.653011242 Force two-norm initial, final = 0.394805 1.60662e-09 Force max component initial, final = 0.302671 1.05119e-09 Final line search alpha, max atom move = 1 1.05119e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65027 | 0.65027 | 0.65027 | 0.0 | 83.39 Neigh | 0.036847 | 0.036847 | 0.036847 | 0.0 | 4.73 Comm | 0.032941 | 0.032941 | 0.032941 | 0.0 | 4.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.05893 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 140043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140043 -388.66332 -388.66332 89.248806 106.02482 30.031677 131.68992 -388.66332 0 140100 -388.66361 -388.66361 5.9278452 5.5701939 6.5816789 5.6316627 -388.66361 0 140200 -388.66363 -388.66363 0.010523952 0.012030618 0.095635695 -0.076094458 -388.66363 0 140300 -388.66363 -388.66363 -0.029665745 -0.043102829 -0.064825591 0.018931186 -388.66363 0 140400 -388.66363 -388.66363 -0.0010835799 -0.0094696318 0.018259814 -0.012040922 -388.66363 0 140500 -388.66363 -388.66363 -0.045972124 -0.051119718 -0.039999878 -0.046796777 -388.66363 0 140600 -388.66363 -388.66363 6.0539978e-05 6.8927239e-05 7.9469211e-05 3.3223483e-05 -388.66363 0 140700 -388.66363 -388.66363 5.2338415e-07 1.3162274e-07 -5.9732512e-08 1.4982622e-06 -388.66363 0 140800 -388.66363 -388.66363 -2.5316054e-08 -7.2381198e-09 -3.3747007e-08 -3.4963036e-08 -388.66363 0 140900 -388.66363 -388.66363 2.2269478e-08 1.9150142e-08 1.5160271e-08 3.2498022e-08 -388.66363 0 140977 -388.66363 -388.66363 1.0824679e-09 -1.2914604e-09 -7.0009019e-09 1.1539766e-08 -388.66363 0 Loop time of 1.17505 on 1 procs for 934 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 = -388.66331865 -388.66362608 -388.66362608 Force two-norm initial, final = 0.209164 1.6352e-11 Force max component initial, final = 0.158095 1.38543e-11 Final line search alpha, max atom move = 1 1.38543e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 86.95 Neigh | 0.012775 | 0.012775 | 0.012775 | 0.0 | 1.09 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 2.47 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.07 Other | | 0.1104 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 140977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140977 -388.6626 -388.6626 -8.9348759 -10.654099 -3.0503355 -13.100194 -388.6626 0 141000 -388.66261 -388.66261 0.18182496 1.1007865 -1.0571592 0.50184766 -388.66261 0 141100 -388.66261 -388.66261 0.0024887361 0.014057283 -0.00015368295 -0.0064373914 -388.66261 0 141200 -388.66261 -388.66261 -0.0033889992 -0.0010712776 -0.0036330046 -0.0054627152 -388.66261 0 141300 -388.66261 -388.66261 -4.1678848e-05 1.6900813e-05 -3.2767263e-05 -0.00010917009 -388.66261 0 141400 -388.66261 -388.66261 -3.3254066e-06 -3.1571411e-06 -3.6536099e-06 -3.1654687e-06 -388.66261 0 141500 -388.66261 -388.66261 1.8825524e-08 2.0481954e-08 1.9668643e-08 1.6325974e-08 -388.66261 0 141600 -388.66261 -388.66261 -4.8301761e-12 7.8006141e-11 3.7065703e-10 -4.6315369e-10 -388.66261 0 141606 -388.66261 -388.66261 4.6554456e-09 1.5204321e-09 2.7232369e-09 9.7226678e-09 -388.66261 0 Loop time of 0.388788 on 1 procs for 629 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 = -388.662604118 -388.662607154 -388.662607154 Force two-norm initial, final = 0.0208998 1.22964e-11 Force max component initial, final = 0.0157302 1.16745e-11 Final line search alpha, max atom move = 1 1.16745e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32985 | 0.32985 | 0.32985 | 0.0 | 84.84 Neigh | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.25 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 3.40 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.16 Other | | 0.044 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 141606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141606 -388.64986 -388.64986 -97.809075 -118.29095 -32.312998 -142.82328 -388.64986 0 141700 -388.65024 -388.65024 0.45992702 0.99171728 1.2001787 -0.81211495 -388.65024 0 141800 -388.65025 -388.65025 -0.0075323523 -0.05747308 0.012265407 0.022610616 -388.65025 0 141900 -388.65025 -388.65025 -0.00048011176 0.00014100162 0.0019677647 -0.0035491015 -388.65025 0 141981 -388.65025 -388.65025 8.3227086e-05 -0.0010284154 0.0029414937 -0.0016633971 -388.65025 0 Loop time of 0.357348 on 1 procs for 375 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 = -388.649859779 -388.650248174 -388.650248174 Force two-norm initial, final = 0.229223 6.41288e-06 Force max component initial, final = 0.171493 3.53098e-06 Final line search alpha, max atom move = 1 3.53098e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30464 | 0.30464 | 0.30464 | 0.0 | 85.25 Neigh | 0.015044 | 0.015044 | 0.015044 | 0.0 | 4.21 Comm | 0.0093846 | 0.0093846 | 0.0093846 | 0.0 | 2.63 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.11 Other | | 0.02784 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 141981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141981 -388.62814 -388.62814 -172.47023 -205.67313 -56.287039 -255.45052 -388.62814 0 142000 -388.62911 -388.62911 27.157879 53.096262 16.610702 11.766672 -388.62911 0 142100 -388.62949 -388.62949 -15.994863 -13.79159 -19.015188 -15.177812 -388.62949 0 142200 -388.6295 -388.6295 0.013942654 -0.086025292 0.013956026 0.11389723 -388.6295 0 142300 -388.6295 -388.6295 0.0007221435 0.25585686 0.074732961 -0.32842339 -388.6295 0 142400 -388.6295 -388.6295 0.053007007 0.03938193 0.064522054 0.055117035 -388.6295 0 142500 -388.6295 -388.6295 -0.0079639895 -0.0023800516 -0.018539346 -0.0029725714 -388.6295 0 142570 -388.6295 -388.6295 0.0054803823 0.0040218726 -0.00017160317 0.012590877 -388.6295 0 Loop time of 0.827326 on 1 procs for 589 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 = -388.628142181 -388.629499623 -388.629499623 Force two-norm initial, final = 0.405351 1.59761e-05 Force max component initial, final = 0.306653 1.5113e-05 Final line search alpha, max atom move = 1 1.5113e-05 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67264 | 0.67264 | 0.67264 | 0.0 | 81.30 Neigh | 0.054573 | 0.054573 | 0.054573 | 0.0 | 6.60 Comm | 0.030798 | 0.030798 | 0.030798 | 0.0 | 3.72 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.06858 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 142570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142570 -388.60393 -388.60393 -368.16321 -475.79229 -157.02238 -471.67497 -388.60393 0 142600 -388.60943 -388.60943 -57.197146 -64.038958 -140.4853 32.932823 -388.60943 0 142700 -388.61248 -388.61248 -2.643362 -19.221748 20.022852 -8.7311903 -388.61248 0 142800 -388.61261 -388.61261 0.013104781 -0.38590941 0.85819073 -0.43296697 -388.61261 0 142900 -388.61262 -388.61262 -1.2905252 3.3127219 -5.6218069 -1.5624906 -388.61262 0 143000 -388.61262 -388.61262 0.42952674 -0.045156716 0.60976039 0.72397655 -388.61262 0 143100 -388.61262 -388.61262 -0.3019945 -0.44318253 -0.384111 -0.078689975 -388.61262 0 143200 -388.61262 -388.61262 -0.13401611 -0.13028936 -0.12937379 -0.14238519 -388.61262 0 143300 -388.61262 -388.61262 -0.59360893 -0.33527506 -1.0773878 -0.36816396 -388.61262 0 143400 -388.61262 -388.61262 0.031456942 -0.031645902 0.0073796254 0.1186371 -388.61262 0 143500 -388.61262 -388.61262 -0.0004704785 -0.00070214736 -0.00036003241 -0.00034925573 -388.61262 0 143600 -388.61262 -388.61262 -0.00059856578 -0.00059619009 -0.00057371715 -0.00062579009 -388.61262 0 143700 -388.61262 -388.61262 -1.3359673e-06 -1.4062386e-06 -1.3994954e-06 -1.2021678e-06 -388.61262 0 143800 -388.61262 -388.61262 9.7031898e-09 2.1074429e-08 1.1894197e-08 -3.8590559e-09 -388.61262 0 143842 -388.61262 -388.61262 3.3137596e-09 1.0662408e-09 1.0011779e-08 -1.1367406e-09 -388.61262 0 Loop time of 1.13073 on 1 procs for 1272 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 = -388.603932831 -388.61261755 -388.61261755 Force two-norm initial, final = 0.835917 1.37645e-11 Force max component initial, final = 0.570897 1.19888e-11 Final line search alpha, max atom move = 1 1.19888e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84744 | 0.84744 | 0.84744 | 0.0 | 74.95 Neigh | 0.11928 | 0.11928 | 0.11928 | 0.0 | 10.55 Comm | 0.034072 | 0.034072 | 0.034072 | 0.0 | 3.01 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.12 Other | | 0.1284 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14094 ave 14094 max 14094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14094 Ave neighs/atom = 121.5 Neighbor list builds = 194 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143842 -388.61251 -388.61251 -408.18589 -448.30233 -151.74152 -624.51383 -388.61251 0 143900 -388.63309 -388.63309 115.82077 34.484657 209.57128 103.40637 -388.63309 0 144000 -388.63609 -388.63609 -1.6767351 -3.6713533 -0.97240214 -0.38644976 -388.63609 0 144100 -388.63614 -388.63614 -4.848155 -3.3609191 -4.8380539 -6.3454919 -388.63614 0 144200 -388.63615 -388.63615 5.3292571 2.0614848 6.6431692 7.2831172 -388.63615 0 144300 -388.63615 -388.63615 0.59763476 0.67617594 0.36659483 0.75013351 -388.63615 0 144400 -388.63615 -388.63615 0.0058164494 0.0099899428 0.0047112918 0.0027481135 -388.63615 0 144418 -388.63615 -388.63615 0.0011115504 0.0018983461 -0.0015494111 0.002985716 -388.63615 0 Loop time of 0.594833 on 1 procs for 576 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 = -388.612505976 -388.636149781 -388.636149781 Force two-norm initial, final = 0.954733 7.13123e-06 Force max component initial, final = 0.747934 3.5773e-06 Final line search alpha, max atom move = 1 3.5773e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42594 | 0.42594 | 0.42594 | 0.0 | 71.61 Neigh | 0.092871 | 0.092871 | 0.092871 | 0.0 | 15.61 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 2.69 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05928 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 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 : 144418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144418 -388.67368 -388.67368 -405.93717 -369.53108 -119.81606 -728.46436 -388.67368 0 144500 -388.68557 -388.68557 -7.5640586 87.123184 -34.251381 -75.563979 -388.68557 0 144600 -388.68605 -388.68605 10.138082 2.7361157 9.3114014 18.36673 -388.68605 0 144700 -388.68606 -388.68606 -0.13427359 -0.11703957 0.022909927 -0.30869114 -388.68606 0 144800 -388.68606 -388.68606 -0.016705238 -0.035218104 -0.019545215 0.0046476053 -388.68606 0 144900 -388.68606 -388.68606 0.030197106 0.038708574 0.020736574 0.031146172 -388.68606 0 145000 -388.68606 -388.68606 0.035657742 0.026628597 0.04425318 0.036091447 -388.68606 0 145100 -388.68606 -388.68606 0.014392714 0.0118924 0.024516712 0.0067690297 -388.68606 0 145200 -388.68606 -388.68606 -0.0012515583 -0.0027014923 -0.00094597848 -0.00010720408 -388.68606 0 145216 -388.68606 -388.68606 -0.00089027142 -0.0015436467 -0.00092089156 -0.00020627599 -388.68606 0 Loop time of 0.5953 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673678123 -388.686059397 -388.686059397 Force two-norm initial, final = 1.01083 3.54129e-06 Force max component initial, final = 0.870479 1.84255e-06 Final line search alpha, max atom move = 1 1.84255e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46329 | 0.46329 | 0.46329 | 0.0 | 77.83 Neigh | 0.045131 | 0.045131 | 0.045131 | 0.0 | 7.58 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 3.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.14 Other | | 0.06371 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 134 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 : 145216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145216 -388.74783 -388.74783 -447.86786 -388.1693 -217.24954 -738.18473 -388.74783 0 145300 -388.76171 -388.76171 -3.3401151 -1.9800346 -5.2810653 -2.7592453 -388.76171 0 145400 -388.76199 -388.76199 -6.6776027 -7.4480582 -4.9684162 -7.6163337 -388.76199 0 145500 -388.762 -388.762 -0.10581948 -1.3252042 -0.63077881 1.6385246 -388.762 0 145600 -388.762 -388.762 -0.041109335 0.013036225 -0.069643943 -0.066720286 -388.762 0 145700 -388.762 -388.762 -0.0034819406 0.0097947016 -0.021578219 0.0013376951 -388.762 0 145800 -388.762 -388.762 3.1534281e-05 -5.1174353e-06 2.2984553e-05 7.6735725e-05 -388.762 0 145900 -388.762 -388.762 6.9290261e-06 2.6486728e-05 2.1552032e-05 -2.7251681e-05 -388.762 0 146000 -388.762 -388.762 5.1767879e-08 5.5863465e-08 5.2051253e-08 4.7388918e-08 -388.762 0 146100 -388.762 -388.762 1.2926374e-09 3.4140838e-09 5.5156535e-10 -8.7736863e-11 -388.762 0 146200 -388.762 -388.762 2.1769241e-09 3.2733856e-09 2.3544607e-09 9.0292605e-10 -388.762 0 146233 -388.762 -388.762 9.013623e-10 8.046135e-11 2.1877758e-09 4.3584978e-10 -388.762 0 Loop time of 0.988316 on 1 procs for 1017 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 = -388.747834759 -388.762003293 -388.762003293 Force two-norm initial, final = 1.0597 3.10465e-12 Force max component initial, final = 0.881116 2.60823e-12 Final line search alpha, max atom move = 1 2.60823e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77688 | 0.77688 | 0.77688 | 0.0 | 78.61 Neigh | 0.041883 | 0.041883 | 0.041883 | 0.0 | 4.24 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 3.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.11 Other | | 0.1293 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 117 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 : 146233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146233 -388.84772 -388.84772 -335.89969 -266.95284 -178.05237 -562.69385 -388.84772 0 146300 -388.85749 -388.85749 -3.0261632 -3.7775285 -3.8161787 -1.4847823 -388.85749 0 146400 -388.8578 -388.8578 0.91005575 -1.8377797 2.7544607 1.8134863 -388.8578 0 146500 -388.85781 -388.85781 2.5379101 3.6563029 -0.37510254 4.3325299 -388.85781 0 146600 -388.85781 -388.85781 4.8084751 19.179838 -5.6299561 0.87554379 -388.85781 0 146700 -388.85781 -388.85781 -0.012279146 -0.0097269119 -0.16016608 0.13305555 -388.85781 0 146800 -388.85781 -388.85781 -0.0033095977 -0.0037416863 -0.0019171036 -0.0042700034 -388.85781 0 146900 -388.85781 -388.85781 -3.012482e-05 -3.5005298e-05 -2.9039453e-05 -2.6329708e-05 -388.85781 0 147000 -388.85781 -388.85781 -5.3106588e-08 -6.8967988e-08 -5.5867115e-08 -3.448466e-08 -388.85781 0 147100 -388.85781 -388.85781 -9.2064274e-09 -9.6024499e-09 -1.3056661e-08 -4.9601713e-09 -388.85781 0 147200 -388.85781 -388.85781 5.5744279e-09 4.8422526e-09 6.1760382e-09 5.7049927e-09 -388.85781 0 147204 -388.85781 -388.85781 6.997139e-09 1.1605601e-08 3.8379321e-09 5.5478844e-09 -388.85781 0 Loop time of 0.746359 on 1 procs for 971 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 = -388.847720635 -388.857814356 -388.857814356 Force two-norm initial, final = 0.814127 1.6148e-11 Force max component initial, final = 0.670824 1.38227e-11 Final line search alpha, max atom move = 1 1.38227e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58425 | 0.58425 | 0.58425 | 0.0 | 78.28 Neigh | 0.058768 | 0.058768 | 0.058768 | 0.0 | 7.87 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 3.36 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.13 Other | | 0.07703 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147204 -388.95815 -388.95815 -462.4742 -322.02977 -161.83064 -903.56218 -388.95815 0 147300 -388.9746 -388.9746 1.9738209 -8.9795971 7.1476366 7.7534231 -388.9746 0 147400 -388.97487 -388.97487 -0.84884606 -2.5601554 -0.51480869 0.52842589 -388.97487 0 147500 -388.97489 -388.97489 -0.31825279 -0.57681873 -0.48037316 0.10243352 -388.97489 0 147600 -388.97489 -388.97489 0.070002683 0.11013863 0.06411023 0.035759186 -388.97489 0 147700 -388.97489 -388.97489 0.0029714198 -0.0071690546 0.025479902 -0.0093965883 -388.97489 0 147800 -388.97489 -388.97489 0.0072937811 0.0088638309 0.0067107648 0.0063067475 -388.97489 0 147900 -388.97489 -388.97489 0.0011002682 0.0026007305 0.002253208 -0.0015531338 -388.97489 0 148000 -388.97489 -388.97489 8.131075e-06 9.8997618e-06 5.7815662e-06 8.711897e-06 -388.97489 0 148100 -388.97489 -388.97489 1.6973856e-09 5.2598228e-09 3.9627252e-09 -4.1303911e-09 -388.97489 0 148142 -388.97489 -388.97489 1.8666823e-08 1.8853085e-08 1.5453673e-08 2.169371e-08 -388.97489 0 Loop time of 0.981757 on 1 procs for 938 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 = -388.958152218 -388.974890779 -388.974890779 Force two-norm initial, final = 1.19684 4.03085e-11 Force max component initial, final = 1.07625 2.58464e-11 Final line search alpha, max atom move = 1 2.58464e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81359 | 0.81359 | 0.81359 | 0.0 | 82.87 Neigh | 0.063159 | 0.063159 | 0.063159 | 0.0 | 6.43 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 2.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.10 Other | | 0.07681 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 157 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148142 -389.09684 -389.09684 -364.47029 -183.44095 -95.066684 -814.90325 -389.09684 0 148200 -389.1074 -389.1074 -26.625473 -27.201973 -11.330423 -41.344025 -389.1074 0 148300 -389.1077 -389.1077 1.1179992 1.2769591 0.22375672 1.8532817 -389.1077 0 148400 -389.1077 -389.1077 1.0779618 1.600535 0.44086749 1.1924829 -389.1077 0 148500 -389.1077 -389.1077 5.1971506 5.9610815 3.7592724 5.8710979 -389.1077 0 148600 -389.10771 -389.10771 0.12604055 -0.13235368 0.386165 0.12431032 -389.10771 0 148700 -389.10771 -389.10771 0.18727303 0.062787831 0.31045738 0.18857387 -389.10771 0 148800 -389.10771 -389.10771 0.17025887 0.029560735 0.26250079 0.21871507 -389.10771 0 148900 -389.10771 -389.10771 -0.00028509524 -0.0020537276 0.00054202872 0.00065641315 -389.10771 0 148910 -389.10771 -389.10771 0.0051543518 0.0053628706 0.0068999345 0.0032002501 -389.10771 0 Loop time of 1.00602 on 1 procs for 768 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096843356 -389.107705161 -389.107705161 Force two-norm initial, final = 1.04642 1.42604e-05 Force max component initial, final = 0.969458 8.20247e-06 Final line search alpha, max atom move = 1 8.20247e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81216 | 0.81216 | 0.81216 | 0.0 | 80.73 Neigh | 0.067666 | 0.067666 | 0.067666 | 0.0 | 6.73 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 1.97 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.1054 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 105 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 : 148910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148910 -389.2333 -389.2333 -325.36062 -163.72345 -96.186913 -716.1715 -389.2333 0 149000 -389.24199 -389.24199 3.1804192 1.7820569 4.7751065 2.9840942 -389.24199 0 149100 -389.24204 -389.24204 4.0964584 0.37795159 3.9979037 7.9135198 -389.24204 0 149200 -389.24204 -389.24204 -0.43870467 -0.30783228 -0.46281334 -0.54546841 -389.24204 0 149300 -389.24204 -389.24204 -0.056038956 -0.11031632 -0.077701729 0.01990118 -389.24204 0 149400 -389.24204 -389.24204 -0.001956017 -0.0018991469 -0.0025034061 -0.0014654981 -389.24204 0 149500 -389.24204 -389.24204 -4.4278277e-05 -6.4875908e-05 -3.3821335e-05 -3.4137588e-05 -389.24204 0 149600 -389.24204 -389.24204 -9.3410887e-06 -1.1118637e-05 -1.0612468e-05 -6.2921615e-06 -389.24204 0 149700 -389.24204 -389.24204 -1.360068e-08 -8.8327158e-09 -1.4564012e-08 -1.7405312e-08 -389.24204 0 149800 -389.24204 -389.24204 -1.5284109e-08 -1.3698727e-08 -8.6998028e-09 -2.3453799e-08 -389.24204 0 149838 -389.24204 -389.24204 1.5340674e-08 2.3224079e-08 1.394006e-08 8.8578816e-09 -389.24204 0 Loop time of 0.824024 on 1 procs for 928 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233298775 -389.242042405 -389.242042405 Force two-norm initial, final = 0.930967 3.58938e-11 Force max component initial, final = 0.851388 2.75882e-11 Final line search alpha, max atom move = 1 2.75882e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6468 | 0.6468 | 0.6468 | 0.0 | 78.49 Neigh | 0.070449 | 0.070449 | 0.070449 | 0.0 | 8.55 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 2.55 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.11 Other | | 0.08471 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 80 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 : 149838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149838 -389.36304 -389.36304 -227.68681 -50.38359 -38.54386 -594.13297 -389.36304 0 149900 -389.36931 -389.36931 71.848591 42.390811 53.529726 119.62524 -389.36931 0 150000 -389.3695 -389.3695 0.43444629 -0.067764526 1.5866127 -0.21550927 -389.3695 0 150100 -389.3695 -389.3695 -0.11822067 -0.19622507 -0.09613739 -0.062299552 -389.3695 0 150200 -389.3695 -389.3695 -0.015394013 -0.11079199 0.19303375 -0.1284238 -389.3695 0 150300 -389.3695 -389.3695 0.0019615854 0.0045570263 0.0060656025 -0.0047378726 -389.3695 0 150400 -389.3695 -389.3695 -2.0924117e-06 4.5369141e-06 -5.5378582e-05 4.4564433e-05 -389.3695 0 150500 -389.3695 -389.3695 -4.7693832e-07 1.4273777e-06 -2.9974234e-07 -2.5584503e-06 -389.3695 0 150600 -389.3695 -389.3695 4.1815139e-07 6.3143232e-07 1.49247e-07 4.7377484e-07 -389.3695 0 150680 -389.3695 -389.3695 3.227455e-09 2.4190857e-09 2.038484e-09 5.2247954e-09 -389.3695 0 Loop time of 0.52398 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363038104 -389.369497435 -389.369497435 Force two-norm initial, final = 0.758647 1.25566e-11 Force max component initial, final = 0.705896 6.20907e-12 Final line search alpha, max atom move = 1 6.20907e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4146 | 0.4146 | 0.4146 | 0.0 | 79.12 Neigh | 0.03675 | 0.03675 | 0.03675 | 0.0 | 7.01 Comm | 0.018956 | 0.018956 | 0.018956 | 0.0 | 3.62 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.14 Other | | 0.05277 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 118 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 : 150680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150680 -389.47512 -389.47512 -107.83337 76.53187 15.517137 -415.54912 -389.47512 0 150700 -389.4784 -389.4784 44.805982 67.129118 -102.62345 169.91227 -389.4784 0 150800 -389.47875 -389.47875 -1.28479 -1.2753759 -1.2854761 -1.293518 -389.47875 0 150900 -389.47875 -389.47875 0.50555474 0.76976434 0.64861897 0.098280913 -389.47875 0 151000 -389.47875 -389.47875 0.15675604 0.24989304 -0.17638251 0.39675759 -389.47875 0 151100 -389.47875 -389.47875 0.032279729 0.23782403 -0.098358081 -0.042626767 -389.47875 0 151200 -389.47875 -389.47875 0.027717928 -0.060097477 0.0070003365 0.13625092 -389.47875 0 151300 -389.47875 -389.47875 -0.10943298 -0.029535323 -0.04256191 -0.25620171 -389.47875 0 151400 -389.47875 -389.47875 -0.016669379 -0.014626595 -0.015425895 -0.019955646 -389.47875 0 151417 -389.47875 -389.47875 3.9251692e-06 -5.1146687e-06 4.8914422e-06 1.1998734e-05 -389.47875 0 Loop time of 0.546404 on 1 procs for 737 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 = -389.475117013 -389.478752128 -389.478752128 Force two-norm initial, final = 0.543311 6.20263e-07 Force max component initial, final = 0.493516 1.368e-07 Final line search alpha, max atom move = 1 1.368e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45234 | 0.45234 | 0.45234 | 0.0 | 82.79 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 4.25 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 3.20 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.05254 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 151417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151417 -389.5584 -389.5584 -70.574856 97.082028 45.20007 -354.00667 -389.5584 0 151500 -389.56031 -389.56031 7.9177077 5.1617405 5.5168163 13.074566 -389.56031 0 151600 -389.56033 -389.56033 0.45801908 0.39292936 1.9728515 -0.99172366 -389.56033 0 151700 -389.56033 -389.56033 0.56128984 0.80987482 0.78359453 0.090400172 -389.56033 0 151800 -389.56033 -389.56033 -0.070943456 -0.049023034 -0.19530206 0.031494729 -389.56033 0 151900 -389.56033 -389.56033 0.0002369011 -0.0011263895 0.00067684739 0.0011602454 -389.56033 0 152000 -389.56033 -389.56033 6.9675759e-06 7.1342396e-06 5.2349541e-06 8.533534e-06 -389.56033 0 152074 -389.56033 -389.56033 2.9480564e-07 2.6658514e-07 3.1842811e-07 2.9940365e-07 -389.56033 0 Loop time of 0.498469 on 1 procs for 657 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 = -389.558402292 -389.560332064 -389.560332064 Force two-norm initial, final = 0.46233 6.96746e-10 Force max component initial, final = 0.420337 3.7804e-10 Final line search alpha, max atom move = 1 3.7804e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 76.40 Neigh | 0.057272 | 0.057272 | 0.057272 | 0.0 | 11.49 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 3.08 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.12 Other | | 0.04429 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 152074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152074 -389.60837 -389.60837 -69.947085 16.590282 57.912481 -284.34402 -389.60837 0 152100 -389.60915 -389.60915 -65.979936 -118.4325 -3.128507 -76.378802 -389.60915 0 152200 -389.60924 -389.60924 4.0624951 3.0615419 4.43114 4.6948035 -389.60924 0 152300 -389.60924 -389.60924 0.092939333 0.52932944 -0.29187123 0.041359789 -389.60924 0 152400 -389.60924 -389.60924 0.23602297 -0.24679055 0.40317593 0.55168354 -389.60924 0 152500 -389.60924 -389.60924 -0.00027422657 0.00019618153 -0.00046517162 -0.00055368961 -389.60924 0 152600 -389.60924 -389.60924 -8.1925463e-06 7.3655855e-05 -0.0001093041 1.1070603e-05 -389.60924 0 152700 -389.60924 -389.60924 -7.0183905e-07 -5.651968e-06 5.8282469e-06 -2.281796e-06 -389.60924 0 152800 -389.60924 -389.60924 4.4567546e-09 -1.6261809e-08 1.6005466e-08 1.3626608e-08 -389.60924 0 152900 -389.60924 -389.60924 -3.2381725e-09 1.0180108e-09 -8.5609866e-09 -2.1715416e-09 -389.60924 0 152960 -389.60924 -389.60924 -5.8358561e-09 -7.9372451e-09 -6.1194277e-09 -3.4508954e-09 -389.60924 0 Loop time of 0.687862 on 1 procs for 886 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608370029 -389.609244793 -389.609244793 Force two-norm initial, final = 0.354457 1.26997e-11 Force max component initial, final = 0.337587 9.4213e-12 Final line search alpha, max atom move = 1 9.4213e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58713 | 0.58713 | 0.58713 | 0.0 | 85.36 Neigh | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.06 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 2.80 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.06627 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152960 -389.6288 -389.6288 -7.0102016 -15.645591 70.890834 -76.275848 -389.6288 0 153000 -389.62885 -389.62885 -2.0049277 -5.3381547 -4.4605712 3.7839427 -389.62885 0 153100 -389.62885 -389.62885 0.12433577 0.090810243 0.30785939 -0.025662313 -389.62885 0 153200 -389.62885 -389.62885 0.007244299 0.030390963 -0.03329283 0.024634764 -389.62885 0 153300 -389.62885 -389.62885 5.2166781e-05 0.00013499118 -0.00022386009 0.00024536926 -389.62885 0 153400 -389.62885 -389.62885 6.2328647e-08 2.2237422e-07 6.6839224e-08 -1.022275e-07 -389.62885 0 153500 -389.62885 -389.62885 2.1539377e-08 6.7409344e-08 3.9976073e-09 -6.7888211e-09 -389.62885 0 153505 -389.62885 -389.62885 -1.8265942e-08 -7.0248692e-08 -9.8868984e-09 2.5337765e-08 -389.62885 0 Loop time of 0.484375 on 1 procs for 545 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 = -389.628798339 -389.628847941 -389.628847941 Force two-norm initial, final = 0.125993 8.98916e-11 Force max component initial, final = 0.0905484 8.33936e-11 Final line search alpha, max atom move = 1 8.33936e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42777 | 0.42777 | 0.42777 | 0.0 | 88.31 Neigh | 0.003 | 0.003 | 0.003 | 0.0 | 0.62 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 2.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.11 Other | | 0.04064 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 153505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153505 -389.6247 -389.6247 18.386226 -45.636816 72.246302 28.549192 -389.6247 0 153600 -389.62472 -389.62472 -0.30746535 -0.58960492 -0.029255862 -0.30353528 -389.62472 0 153700 -389.62472 -389.62472 -0.099776452 -0.18445191 -0.025398763 -0.089478677 -389.62472 0 153800 -389.62472 -389.62472 -0.12257422 -0.27717342 0.031661732 -0.12221096 -389.62472 0 153900 -389.62472 -389.62472 0.014894229 0.019196883 0.011048519 0.014437284 -389.62472 0 154000 -389.62472 -389.62472 1.1911515e-05 3.3685172e-05 -1.0340354e-05 1.2389726e-05 -389.62472 0 154100 -389.62472 -389.62472 -5.1571517e-07 -6.2323123e-07 3.0766309e-06 -4.0005452e-06 -389.62472 0 154135 -389.62472 -389.62472 -7.4301507e-07 -6.280893e-07 -7.583654e-07 -8.4259051e-07 -389.62472 0 Loop time of 0.886235 on 1 procs for 630 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 = -389.6246974 -389.624717854 -389.624717854 Force two-norm initial, final = 0.107722 1.68143e-09 Force max component initial, final = 0.0857637 1.00024e-09 Final line search alpha, max atom move = 1 1.00024e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75591 | 0.75591 | 0.75591 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 1.66 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.08 Other | | 0.1148 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor 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 : 154135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154135 -389.59992 -389.59992 42.860909 12.237844 -29.421267 145.76615 -389.59992 0 154200 -389.60011 -389.60011 -0.85210838 -0.86196222 -1.056283 -0.63807991 -389.60011 0 154300 -389.60011 -389.60011 -0.64799723 -0.93392355 -0.59425878 -0.41580936 -389.60011 0 154400 -389.60011 -389.60011 -0.014260755 -0.054709635 0.060237741 -0.048310369 -389.60011 0 154500 -389.60011 -389.60011 -0.08038279 -0.06925364 -0.20039055 0.028495826 -389.60011 0 154600 -389.60011 -389.60011 -0.00022088641 0.0081382328 -0.0038976224 -0.0049032697 -389.60011 0 154700 -389.60011 -389.60011 -2.9939152e-06 -2.8199005e-05 5.6071649e-05 -3.6854389e-05 -389.60011 0 154800 -389.60011 -389.60011 -6.5164748e-07 -5.22113e-06 1.3182787e-05 -9.9165991e-06 -389.60011 0 154900 -389.60011 -389.60011 -1.2248457e-07 -3.9869234e-07 1.1926466e-08 1.9312152e-08 -389.60011 0 154990 -389.60011 -389.60011 -2.7140193e-09 -1.7970923e-08 6.9681569e-10 9.1320496e-09 -389.60011 0 Loop time of 0.781299 on 1 procs for 855 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 = -389.599916306 -389.600113962 -389.600113962 Force two-norm initial, final = 0.181843 3.56247e-11 Force max component initial, final = 0.173043 2.13353e-11 Final line search alpha, max atom move = 1 2.13353e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64472 | 0.64472 | 0.64472 | 0.0 | 82.52 Neigh | 0.022458 | 0.022458 | 0.022458 | 0.0 | 2.87 Comm | 0.035939 | 0.035939 | 0.035939 | 0.0 | 4.60 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.11 Other | | 0.07709 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 154990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154990 -389.57064 -389.57064 77.090518 -66.606016 85.176669 212.7009 -389.57064 0 155000 -389.57099 -389.57099 98.83063 146.02432 35.871922 114.59565 -389.57099 0 155100 -389.57111 -389.57111 0.56675622 1.9858057 1.000227 -1.285764 -389.57111 0 155200 -389.57111 -389.57111 -0.014227274 -0.0076510662 0.0075770691 -0.042607825 -389.57111 0 155300 -389.57111 -389.57111 0.0042377818 0.005035268 0.0073244167 0.00035366059 -389.57111 0 155400 -389.57111 -389.57111 -1.0479049e-05 -6.1109227e-05 -5.4009399e-05 8.3681478e-05 -389.57111 0 155500 -389.57111 -389.57111 -2.0057695e-06 6.7228281e-07 6.656996e-06 -1.3346587e-05 -389.57111 0 155600 -389.57111 -389.57111 1.8033702e-08 5.8704151e-08 3.1345277e-08 -3.5948323e-08 -389.57111 0 155700 -389.57111 -389.57111 8.1092828e-08 7.7089877e-08 1.0312246e-07 6.3066153e-08 -389.57111 0 155773 -389.57111 -389.57111 1.3167528e-08 1.9504839e-08 -1.020144e-08 3.0199183e-08 -389.57111 0 Loop time of 0.493218 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570638038 -389.571106123 -389.571106123 Force two-norm initial, final = 0.291533 4.45709e-11 Force max component initial, final = 0.252517 3.58484e-11 Final line search alpha, max atom move = 1 3.58484e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41401 | 0.41401 | 0.41401 | 0.0 | 83.94 Neigh | 0.0069115 | 0.0069115 | 0.0069115 | 0.0 | 1.40 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.43 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.15 Other | | 0.0545 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 155773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155773 -389.53075 -389.53075 34.984649 -125.49771 39.250469 191.20118 -389.53075 0 155800 -389.53123 -389.53123 6.6334033 -4.1491277 24.174213 -0.12487517 -389.53123 0 155900 -389.53127 -389.53127 0.62395984 0.019897986 1.049646 0.8023355 -389.53127 0 156000 -389.53127 -389.53127 0.34676131 0.26417726 0.079885034 0.69622162 -389.53127 0 156100 -389.53127 -389.53127 0.29933595 0.61508158 0.3264353 -0.043509031 -389.53127 0 156200 -389.53127 -389.53127 -0.021882242 0.0023145709 -0.014730293 -0.053231004 -389.53127 0 156300 -389.53127 -389.53127 -0.00012198598 -0.00063815722 -0.00069130358 0.00096350285 -389.53127 0 156311 -389.53127 -389.53127 -0.00051291226 -6.4571098e-05 -0.00011323357 -0.0013609321 -389.53127 0 Loop time of 0.522665 on 1 procs for 538 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 = -389.530745657 -389.53126788 -389.53126788 Force two-norm initial, final = 0.284617 3.36363e-06 Force max component initial, final = 0.227013 1.61555e-06 Final line search alpha, max atom move = 1 1.61555e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44302 | 0.44302 | 0.44302 | 0.0 | 84.76 Neigh | 0.010473 | 0.010473 | 0.010473 | 0.0 | 2.00 Comm | 0.031752 | 0.031752 | 0.031752 | 0.0 | 6.08 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.03679 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 156311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156311 -389.48706 -389.48706 -26.739776 -198.38669 -2.0119583 120.17932 -389.48706 0 156400 -389.48736 -389.48736 -4.820985 -13.961768 1.9747074 -2.4758941 -389.48736 0 156500 -389.48736 -389.48736 -0.049596727 0.0077617451 -0.24068683 0.084134908 -389.48736 0 156600 -389.48736 -389.48736 -0.03989811 -0.054909669 -0.036479899 -0.028304761 -389.48736 0 156700 -389.48736 -389.48736 0.0018368573 -0.00027184799 0.0017639515 0.0040184684 -389.48736 0 156800 -389.48736 -389.48736 1.1358786e-05 9.8180024e-06 6.4217202e-06 1.7836637e-05 -389.48736 0 156900 -389.48736 -389.48736 1.5266438e-07 1.6514465e-07 1.7267778e-07 1.2017072e-07 -389.48736 0 157000 -389.48736 -389.48736 1.3215555e-08 1.5020377e-08 1.2587997e-08 1.203829e-08 -389.48736 0 157058 -389.48736 -389.48736 -1.2854673e-09 -3.4219677e-09 9.6530543e-10 -1.3997396e-09 -389.48736 0 Loop time of 0.72557 on 1 procs for 747 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 = -389.487062699 -389.487361498 -389.487361498 Force two-norm initial, final = 0.281694 7.11853e-12 Force max component initial, final = 0.23556 4.06401e-12 Final line search alpha, max atom move = 1 4.06401e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61126 | 0.61126 | 0.61126 | 0.0 | 84.25 Neigh | 0.043926 | 0.043926 | 0.043926 | 0.0 | 6.05 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 2.30 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.05284 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 157058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157058 -389.44421 -389.44421 -32.055852 -202.07808 -11.893619 117.80414 -389.44421 0 157100 -389.44444 -389.44444 -9.2700613 -27.42502 -8.1032644 7.7181009 -389.44444 0 157200 -389.44445 -389.44445 0.056089222 0.09652324 -0.041967723 0.11371215 -389.44445 0 157300 -389.44445 -389.44445 -0.0030048543 -0.0070852183 0.0060735452 -0.0080028897 -389.44445 0 157400 -389.44445 -389.44445 -0.0022923113 0.011209004 -0.016712987 -0.0013729508 -389.44445 0 157500 -389.44445 -389.44445 4.0241264e-07 7.2348146e-07 -1.0641677e-05 1.1125434e-05 -389.44445 0 157600 -389.44445 -389.44445 1.5187227e-07 -8.5056763e-07 5.0302485e-06 -3.7240641e-06 -389.44445 0 157693 -389.44445 -389.44445 -2.8766411e-09 -9.7450062e-09 -9.2268949e-10 2.0377725e-09 -389.44445 0 Loop time of 0.563593 on 1 procs for 635 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 = -389.444212857 -389.444450836 -389.444450836 Force two-norm initial, final = 0.28277 4.84754e-11 Force max component initial, final = 0.23994 1.15731e-11 Final line search alpha, max atom move = 1 1.15731e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45578 | 0.45578 | 0.45578 | 0.0 | 80.87 Neigh | 0.006444 | 0.006444 | 0.006444 | 0.0 | 1.14 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 2.39 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.11 Other | | 0.08717 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 157693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157693 -389.40593 -389.40593 27.597909 -75.225771 -3.2220276 161.24153 -389.40593 0 157700 -389.40612 -389.40612 4.9463359 13.845951 15.8525 -14.859444 -389.40612 0 157800 -389.40623 -389.40623 1.2627817 1.616637 0.73292108 1.4387871 -389.40623 0 157900 -389.40623 -389.40623 0.41990814 0.22034306 0.53324226 0.50613909 -389.40623 0 158000 -389.40623 -389.40623 0.38555733 0.66954554 0.39485581 0.09227063 -389.40623 0 158100 -389.40623 -389.40623 0.3926198 0.35282732 0.46377121 0.36126087 -389.40623 0 158200 -389.40623 -389.40623 -0.098879216 -0.14164619 -0.046453313 -0.10853814 -389.40623 0 158300 -389.40623 -389.40623 0.0016754396 -0.01663982 0.028017586 -0.0063514476 -389.40623 0 158365 -389.40623 -389.40623 -0.0001431341 -0.020022878 0.0039661592 0.015627317 -389.40623 0 Loop time of 0.422376 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 = -389.405933039 -389.406234906 -389.406234906 Force two-norm initial, final = 0.218868 3.89954e-05 Force max component initial, final = 0.191447 2.37769e-05 Final line search alpha, max atom move = 1 2.37769e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34929 | 0.34929 | 0.34929 | 0.0 | 82.70 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 3.21 Comm | 0.014397 | 0.014397 | 0.014397 | 0.0 | 3.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.15 Other | | 0.04439 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 43 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 : 158365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158365 -389.37677 -389.37677 121.24646 141.66974 14.476546 207.59309 -389.37677 0 158400 -389.37715 -389.37715 4.3382944 31.001108 3.2392136 -21.225439 -389.37715 0 158500 -389.37718 -389.37718 1.2354512 1.2068934 2.9890849 -0.48962465 -389.37718 0 158600 -389.37718 -389.37718 0.24609751 0.28563705 0.17504295 0.27761254 -389.37718 0 158700 -389.37718 -389.37718 0.2061436 0.25096877 0.18848108 0.17898096 -389.37718 0 158800 -389.37718 -389.37718 0.083023199 0.084001013 0.068799818 0.096268765 -389.37718 0 158900 -389.37718 -389.37718 -0.0038655251 -0.0036545791 -0.0042864389 -0.0036555572 -389.37718 0 159000 -389.37718 -389.37718 4.0743852e-07 -8.3528124e-06 3.9284878e-06 5.6466402e-06 -389.37718 0 159100 -389.37718 -389.37718 9.2234401e-06 9.4813167e-06 9.8819322e-06 8.3070713e-06 -389.37718 0 159200 -389.37718 -389.37718 1.5126683e-08 1.5083556e-08 1.5993781e-08 1.4302713e-08 -389.37718 0 159250 -389.37718 -389.37718 1.3132466e-08 4.3550905e-09 7.1901585e-09 2.7852149e-08 -389.37718 0 Loop time of 0.681147 on 1 procs for 885 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 = -389.376765499 -389.377183243 -389.377183243 Force two-norm initial, final = 0.305528 4.12168e-11 Force max component initial, final = 0.246495 3.30717e-11 Final line search alpha, max atom move = 1 3.30717e-11 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58781 | 0.58781 | 0.58781 | 0.0 | 86.30 Neigh | 0.010065 | 0.010065 | 0.010065 | 0.0 | 1.48 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 2.89 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.06254 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 159250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159250 -389.35788 -389.35788 70.850506 69.598354 -5.5112308 148.46439 -389.35788 0 159300 -389.35804 -389.35804 0.28631669 3.4146861 -4.0704319 1.5146959 -389.35804 0 159400 -389.35805 -389.35805 -0.28740657 0.77287536 -1.0567774 -0.57831769 -389.35805 0 159500 -389.35805 -389.35805 -0.0025806866 -0.0039781677 -0.0037650224 1.1303647e-06 -389.35805 0 159600 -389.35805 -389.35805 -4.5730143e-05 -0.0018185493 -0.00064880219 0.0023301611 -389.35805 0 159700 -389.35805 -389.35805 1.4691994e-08 1.1417261e-07 -1.2472588e-07 5.4629256e-08 -389.35805 0 159722 -389.35805 -389.35805 4.8981771e-10 9.8130885e-09 6.0187398e-09 -1.4362375e-08 -389.35805 0 Loop time of 0.591087 on 1 procs for 472 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 = -389.357879575 -389.358045468 -389.358045468 Force two-norm initial, final = 0.198005 1.42818e-09 Force max component initial, final = 0.176315 3.05154e-10 Final line search alpha, max atom move = 1 3.05154e-10 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47318 | 0.47318 | 0.47318 | 0.0 | 80.05 Neigh | 0.031 | 0.031 | 0.031 | 0.0 | 5.24 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 1.71 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.07628 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 159722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159722 -389.3454 -389.3454 42.688814 27.789993 -13.680908 113.95736 -389.3454 0 159800 -389.34547 -389.34547 -0.46636273 0.49204663 -1.4968728 -0.39426199 -389.34547 0 159900 -389.34548 -389.34548 0.10023885 0.15440765 -0.099419945 0.24572886 -389.34548 0 160000 -389.34548 -389.34548 0.24243473 0.27768074 0.39888708 0.05073636 -389.34548 0 160100 -389.34548 -389.34548 -0.0012322381 0.022301978 -0.024832934 -0.0011657581 -389.34548 0 160200 -389.34548 -389.34548 8.548716e-06 -2.1331028e-05 4.7671254e-05 -6.9407819e-07 -389.34548 0 160300 -389.34548 -389.34548 4.6231592e-06 -1.5957245e-06 1.080473e-05 4.6604724e-06 -389.34548 0 160400 -389.34548 -389.34548 2.2540203e-07 3.4411685e-07 6.2538525e-07 -2.9329601e-07 -389.34548 0 160500 -389.34548 -389.34548 -2.7782804e-08 -3.1053868e-08 -2.6529965e-08 -2.5764578e-08 -389.34548 0 160545 -389.34548 -389.34548 1.0334703e-09 7.6695835e-11 2.2325536e-09 7.9116149e-10 -389.34548 0 Loop time of 0.55282 on 1 procs for 823 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 = -389.345404366 -389.345475762 -389.345475762 Force two-norm initial, final = 0.141374 3.5978e-12 Force max component initial, final = 0.135348 2.65197e-12 Final line search alpha, max atom move = 1 2.65197e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45002 | 0.45002 | 0.45002 | 0.0 | 81.41 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 5.10 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 3.22 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.14 Other | | 0.05586 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 160545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160545 -389.33503 -389.33503 1.4408821 -67.271561 -11.581375 83.175583 -389.33503 0 160600 -389.33507 -389.33507 3.5151392 -0.18496088 3.4379847 7.2923938 -389.33507 0 160700 -389.33507 -389.33507 0.52799783 0.62434486 1.3842064 -0.42455775 -389.33507 0 160800 -389.33507 -389.33507 0.20846318 0.56724244 0.019768335 0.038378765 -389.33507 0 160900 -389.33507 -389.33507 0.0040692896 0.019639422 -0.036644456 0.029212902 -389.33507 0 161000 -389.33507 -389.33507 0.010221825 0.0089972582 0.012955975 0.0087122424 -389.33507 0 161008 -389.33507 -389.33507 0.00058560098 0.0010008324 -0.0012484059 0.0020043764 -389.33507 0 Loop time of 0.2975 on 1 procs for 463 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 = -389.335032467 -389.335070824 -389.335070824 Force two-norm initial, final = 0.128238 6.97318e-06 Force max component initial, final = 0.0987937 2.38049e-06 Final line search alpha, max atom move = 1 2.38049e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24752 | 0.24752 | 0.24752 | 0.0 | 83.20 Neigh | 0.0070615 | 0.0070615 | 0.0070615 | 0.0 | 2.37 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 3.42 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.14 Other | | 0.03224 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 161008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161008 -389.33208 -389.33208 -7.6757868 -76.429638 -15.555562 68.957839 -389.33208 0 161100 -389.33213 -389.33213 0.085410982 0.12185355 -0.079751833 0.21413123 -389.33213 0 161200 -389.33213 -389.33213 -0.14332363 -0.065356799 -0.17938497 -0.18522911 -389.33213 0 161300 -389.33213 -389.33213 -0.31643908 -0.30584477 -0.52289719 -0.12057529 -389.33213 0 161400 -389.33213 -389.33213 -0.016132805 -0.033988935 -0.10012289 0.085713413 -389.33213 0 161500 -389.33213 -389.33213 -0.0024803963 -0.0035643536 0.00030300174 -0.0041798372 -389.33213 0 161600 -389.33213 -389.33213 -2.5768659e-05 -0.00012686858 0.00024789317 -0.00019833057 -389.33213 0 161700 -389.33213 -389.33213 -9.1662693e-06 -2.0357754e-05 2.371116e-05 -3.0852215e-05 -389.33213 0 161800 -389.33213 -389.33213 6.8929986e-07 9.358575e-07 7.5601361e-07 3.7602845e-07 -389.33213 0 161896 -389.33213 -389.33213 -6.3125927e-09 -6.6448753e-09 -4.9786109e-09 -7.3142918e-09 -389.33213 0 Loop time of 0.658691 on 1 procs for 888 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 = -389.33208439 -389.332133049 -389.332133049 Force two-norm initial, final = 0.125516 1.63862e-11 Force max component initial, final = 0.0907819 8.68679e-12 Final line search alpha, max atom move = 1 8.68679e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56734 | 0.56734 | 0.56734 | 0.0 | 86.13 Neigh | 0.011254 | 0.011254 | 0.011254 | 0.0 | 1.71 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 2.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.13 Other | | 0.0604 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 161896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161896 -389.33955 -389.33955 -33.54527 -120.22622 -24.693267 44.283682 -389.33955 0 161900 -389.3396 -389.3396 -151.70015 -113.42176 -179.67468 -162.00403 -389.3396 0 162000 -389.33966 -389.33966 -0.73603672 -1.5098778 0.28121032 -0.97944272 -389.33966 0 162100 -389.33966 -389.33966 -0.52208467 -0.1313291 -0.89923088 -0.53569403 -389.33966 0 162200 -389.33966 -389.33966 -0.2710136 0.088785976 -0.3863169 -0.51550986 -389.33966 0 162300 -389.33966 -389.33966 -0.070631943 -0.049160226 -0.095097617 -0.067637987 -389.33966 0 162400 -389.33966 -389.33966 -0.019735477 -0.060266977 -0.10290439 0.10396493 -389.33966 0 162500 -389.33966 -389.33966 -0.002341837 -0.0043879758 -0.0013278169 -0.0013097184 -389.33966 0 162600 -389.33966 -389.33966 2.0836226e-05 0.0011117979 -0.00079167709 -0.00025761215 -389.33966 0 162700 -389.33966 -389.33966 -2.6608423e-06 3.9084324e-06 2.1823058e-06 -1.4073265e-05 -389.33966 0 162800 -389.33966 -389.33966 7.7578652e-08 7.4095494e-08 -8.4369808e-08 2.4301027e-07 -389.33966 0 162873 -389.33966 -389.33966 1.0634426e-09 5.6083896e-09 4.639303e-09 -7.0573648e-09 -389.33966 0 Loop time of 0.601152 on 1 procs for 977 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 = -389.339552738 -389.339660218 -389.339660218 Force two-norm initial, final = 0.160138 1.51583e-11 Force max component initial, final = 0.142802 8.38138e-12 Final line search alpha, max atom move = 1 8.38138e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51185 | 0.51185 | 0.51185 | 0.0 | 85.15 Neigh | 0.003041 | 0.003041 | 0.003041 | 0.0 | 0.51 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 3.30 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.15 Other | | 0.06529 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 162873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162873 -389.35594 -389.35594 61.465338 87.504695 -4.6955376 101.58686 -389.35594 0 162900 -389.35603 -389.35603 0.76161812 -0.48326293 0.90682494 1.8612923 -389.35603 0 163000 -389.35604 -389.35604 -0.32916158 0.11189257 -1.0847682 -0.014609136 -389.35604 0 163100 -389.35604 -389.35604 -0.038230534 -0.061857538 -0.045218928 -0.007615138 -389.35604 0 163200 -389.35604 -389.35604 -0.070746259 -0.015588868 -0.074599881 -0.12205003 -389.35604 0 163300 -389.35604 -389.35604 0.00072264879 0.0014321916 0.0029559094 -0.0022201546 -389.35604 0 163400 -389.35604 -389.35604 -7.2402482e-06 0.0004615776 -0.0003542008 -0.00012909754 -389.35604 0 163423 -389.35604 -389.35604 -4.3482954e-05 0.0005614892 -1.846955e-05 -0.00067346851 -389.35604 0 Loop time of 0.664769 on 1 procs for 550 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 = -389.355940308 -389.356036602 -389.356036602 Force two-norm initial, final = 0.162589 1.07054e-06 Force max component initial, final = 0.120658 7.99896e-07 Final line search alpha, max atom move = 1 7.99896e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54287 | 0.54287 | 0.54287 | 0.0 | 81.66 Neigh | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.81 Comm | 0.01172 | 0.01172 | 0.01172 | 0.0 | 1.76 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.09084 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 163423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163423 -389.37776 -389.37776 117.4803 190.46455 3.125685 158.85067 -389.37776 0 163500 -389.37792 -389.37792 -1.0295913 -1.4526412 -0.62876305 -1.0073698 -389.37792 0 163600 -389.37793 -389.37793 -0.059284015 -0.45029067 -0.04576402 0.31820264 -389.37793 0 163700 -389.37793 -389.37793 -0.040668598 -0.021381878 -0.13459981 0.033975898 -389.37793 0 163800 -389.37793 -389.37793 0.0018527381 0.028528524 -0.075169305 0.052198996 -389.37793 0 163900 -389.37793 -389.37793 -0.00035927547 -0.0045256953 -0.013795059 0.017242928 -389.37793 0 163912 -389.37793 -389.37793 -0.00082681136 0.0066680733 -0.0078656641 -0.0012828432 -389.37793 0 Loop time of 0.667203 on 1 procs for 489 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 = -389.377760894 -389.377926728 -389.377926728 Force two-norm initial, final = 0.296036 1.2408e-05 Force max component initial, final = 0.226241 9.34585e-06 Final line search alpha, max atom move = 1 9.34585e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53654 | 0.53654 | 0.53654 | 0.0 | 80.42 Neigh | 0.029749 | 0.029749 | 0.029749 | 0.0 | 4.46 Comm | 0.066642 | 0.066642 | 0.066642 | 0.0 | 9.99 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.07 Other | | 0.03369 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 163912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163912 -389.40174 -389.40174 128.42447 164.30144 11.73499 209.23698 -389.40174 0 164000 -389.40201 -389.40201 1.2500211 1.2350927 1.2736779 1.2412929 -389.40201 0 164100 -389.40202 -389.40202 -1.0009015 -0.41866691 -0.61012906 -1.9739084 -389.40202 0 164200 -389.40202 -389.40202 0.136265 0.15185876 0.13241922 0.12451703 -389.40202 0 164300 -389.40202 -389.40202 0.0054147343 0.0066539936 0.0040269158 0.0055632935 -389.40202 0 164327 -389.40202 -389.40202 -0.0040441927 -0.0046745994 -0.002860749 -0.0045972297 -389.40202 0 Loop time of 0.311145 on 1 procs for 415 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 = -389.401743046 -389.402019502 -389.402019502 Force two-norm initial, final = 0.318211 8.51174e-06 Force max component initial, final = 0.24858 5.55405e-06 Final line search alpha, max atom move = 1 5.55405e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24401 | 0.24401 | 0.24401 | 0.0 | 78.42 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 8.99 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 3.41 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.13 Other | | 0.02808 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 80 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 : 164327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164327 -389.42524 -389.42524 83.088763 76.967592 23.077374 149.22132 -389.42524 0 164400 -389.42539 -389.42539 6.2688086 5.8521072 5.9730547 6.981264 -389.42539 0 164500 -389.4254 -389.4254 -0.5414451 -1.0006744 -0.93498421 0.3113233 -389.4254 0 164600 -389.4254 -389.4254 -0.064709461 -0.075001218 -0.080118453 -0.039008711 -389.4254 0 164700 -389.4254 -389.4254 -0.042277495 -0.17193096 0.013345766 0.031752706 -389.4254 0 164800 -389.4254 -389.4254 -0.0020313457 0.0056869698 0.0034043842 -0.015185391 -389.4254 0 164900 -389.4254 -389.4254 -0.00021502836 -0.00024181896 -0.0002314461 -0.00017182002 -389.4254 0 165000 -389.4254 -389.4254 1.5243598e-07 -3.0230948e-06 -1.490756e-07 3.6294784e-06 -389.4254 0 165100 -389.4254 -389.4254 1.1715499e-09 -2.8499073e-07 3.6398926e-08 2.5210646e-07 -389.4254 0 165147 -389.4254 -389.4254 7.0974463e-09 -3.5488949e-09 -5.6785986e-08 8.162722e-08 -389.4254 0 Loop time of 0.817651 on 1 procs for 820 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 = -389.425242016 -389.425397917 -389.425397917 Force two-norm initial, final = 0.203465 1.36532e-10 Force max component initial, final = 0.177315 9.69906e-11 Final line search alpha, max atom move = 1 9.69906e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68147 | 0.68147 | 0.68147 | 0.0 | 83.34 Neigh | 0.0070856 | 0.0070856 | 0.0070856 | 0.0 | 0.87 Comm | 0.03314 | 0.03314 | 0.03314 | 0.0 | 4.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.09506 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 20 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 : 165147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165147 -389.44389 -389.44389 -54.627163 -34.722203 -1.0711108 -128.08818 -389.44389 0 165200 -389.44409 -389.44409 -4.0819087 -5.700399 -1.4381949 -5.1071321 -389.44409 0 165300 -389.4441 -389.4441 -2.5602513 -1.8674853 -2.991535 -2.8217338 -389.4441 0 165400 -389.4441 -389.4441 -1.9495635 -3.300249 -1.60733 -0.94111136 -389.4441 0 165500 -389.44411 -389.44411 8.5816089 8.8269493 5.4049867 11.512891 -389.44411 0 165600 -389.44411 -389.44411 -0.20206347 0.21748126 -0.71662857 -0.10704308 -389.44411 0 165700 -389.44411 -389.44411 -0.043722753 -0.042137023 -0.022023573 -0.067007663 -389.44411 0 165800 -389.44411 -389.44411 -0.088095692 -0.059065859 -0.12730841 -0.077912813 -389.44411 0 165900 -389.44411 -389.44411 0.011268207 0.01264621 0.016066124 0.0050922887 -389.44411 0 166000 -389.44411 -389.44411 4.3793929e-06 -3.214629e-06 1.9650102e-05 -3.2972946e-06 -389.44411 0 166100 -389.44411 -389.44411 1.3143606e-06 2.6092369e-06 2.1500084e-06 -8.1616339e-07 -389.44411 0 166200 -389.44411 -389.44411 -3.7705428e-09 -2.0701063e-09 -8.4344688e-09 -8.0705334e-10 -389.44411 0 166265 -389.44411 -389.44411 -7.235266e-09 -6.118319e-09 -5.3999838e-09 -1.0187495e-08 -389.44411 0 Loop time of 1.53669 on 1 procs for 1118 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 = -389.443889942 -389.444108224 -389.444108224 Force two-norm initial, final = 0.160856 1.93124e-11 Force max component initial, final = 0.152224 1.21082e-11 Final line search alpha, max atom move = 1 1.21082e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 79.47 Neigh | 0.052257 | 0.052257 | 0.052257 | 0.0 | 3.40 Comm | 0.062012 | 0.062012 | 0.062012 | 0.0 | 4.04 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.026027 | 0.026027 | 0.026027 | 0.0 | 1.69 Other | | 0.1749 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 60 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 : 166265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166265 -389.45229 -389.45229 -0.19452201 -4.9024514 -4.6649606 8.9838459 -389.45229 0 166300 -389.4523 -389.4523 -0.2413792 -0.032157315 -0.0035129938 -0.6884673 -389.4523 0 166400 -389.4523 -389.4523 -0.014760913 -0.01139091 -0.012521631 -0.0203702 -389.4523 0 166459 -389.4523 -389.4523 -0.0020235796 -0.0030039443 -0.0036039075 0.00053711303 -389.4523 0 Loop time of 0.247996 on 1 procs for 194 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 = -389.452290431 -389.452298751 -389.452298751 Force two-norm initial, final = 0.0173941 8.5335e-06 Force max component initial, final = 0.0106754 4.2825e-06 Final line search alpha, max atom move = 1 4.2825e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2117 | 0.2117 | 0.2117 | 0.0 | 85.36 Neigh | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.75 Comm | 0.004226 | 0.004226 | 0.004226 | 0.0 | 1.70 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.07 Other | | 0.02999 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 166459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166459 -389.44496 -389.44496 -108.19547 -83.812527 -33.882641 -206.89123 -389.44496 0 166500 -389.44523 -389.44523 -4.5824465 -9.5475156 -7.6923186 3.4924947 -389.44523 0 166600 -389.44527 -389.44527 -1.3613193 -1.4589224 -1.0974274 -1.5276083 -389.44527 0 166700 -389.44527 -389.44527 0.1211698 0.059753762 0.15767416 0.14608148 -389.44527 0 166800 -389.44527 -389.44527 0.027285439 0.027496375 0.026525455 0.027834489 -389.44527 0 166900 -389.44527 -389.44527 -0.023867156 0.077298839 -0.090689447 -0.058210862 -389.44527 0 166984 -389.44527 -389.44527 -0.012265566 -0.0097924615 -0.014730117 -0.012274119 -389.44527 0 Loop time of 0.481159 on 1 procs for 525 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 = -389.444956954 -389.445267166 -389.445267166 Force two-norm initial, final = 0.26951 4.11263e-05 Force max component initial, final = 0.245846 1.74993e-05 Final line search alpha, max atom move = 1 1.74993e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34233 | 0.34233 | 0.34233 | 0.0 | 71.15 Neigh | 0.04873 | 0.04873 | 0.04873 | 0.0 | 10.13 Comm | 0.036913 | 0.036913 | 0.036913 | 0.0 | 7.67 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.11 Other | | 0.05258 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 166984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166984 -389.41671 -389.41671 -148.79397 -153.29055 -48.970057 -244.12131 -389.41671 0 167000 -389.41691 -389.41691 -4.5095291 -5.1735526 -8.5594153 0.20438052 -389.41691 0 167100 -389.41703 -389.41703 -3.0729376 -3.410084 -5.0106877 -0.798041 -389.41703 0 167200 -389.41703 -389.41703 -0.34941709 -0.65209998 -0.45507963 0.058928323 -389.41703 0 167300 -389.41703 -389.41703 -0.021149444 -0.02639354 -0.040082684 0.0030278928 -389.41703 0 167400 -389.41703 -389.41703 -0.01503689 -0.060449851 0.071480382 -0.056141201 -389.41703 0 167500 -389.41703 -389.41703 0.0014276446 -0.0012502871 -0.0016988795 0.0072321005 -389.41703 0 167600 -389.41703 -389.41703 -3.1779087e-05 -3.1395419e-05 -3.0280316e-05 -3.3661527e-05 -389.41703 0 167700 -389.41703 -389.41703 -1.7629278e-06 -3.0511675e-06 -6.4738245e-08 -2.1728777e-06 -389.41703 0 167800 -389.41703 -389.41703 -7.9069333e-09 2.051496e-10 -9.0436873e-09 -1.4882262e-08 -389.41703 0 167865 -389.41703 -389.41703 -1.3619972e-08 -2.9719954e-08 1.7677654e-08 -2.8817615e-08 -389.41703 0 Loop time of 0.802379 on 1 procs for 881 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 = -389.416707082 -389.417033851 -389.417033851 Force two-norm initial, final = 0.348816 5.51645e-11 Force max component initial, final = 0.29003 3.53029e-11 Final line search alpha, max atom move = 1 3.53029e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68426 | 0.68426 | 0.68426 | 0.0 | 85.28 Neigh | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.10 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 3.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.11 Other | | 0.07568 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 167865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167865 -389.35898 -389.35898 15.279133 -58.035529 -33.029587 136.90252 -389.35898 0 167900 -389.35994 -389.35994 -1.0994994 -2.5791415 -4.0259375 3.3065808 -389.35994 0 168000 -389.35995 -389.35995 -3.4117944 -3.3078538 -3.5788017 -3.3487278 -389.35995 0 168100 -389.35995 -389.35995 -0.026975056 -0.077696321 0.014255265 -0.017484112 -389.35995 0 168200 -389.35995 -389.35995 -0.0064835868 -0.0055796595 -0.0085400978 -0.0053310032 -389.35995 0 168300 -389.35995 -389.35995 0.0017382626 0.002819954 -0.0020815308 0.0044763646 -389.35995 0 168346 -389.35995 -389.35995 -1.0423328e-05 -5.2131745e-06 -2.5720361e-05 -3.3644929e-07 -389.35995 0 Loop time of 0.495723 on 1 procs for 481 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 = -389.358981311 -389.35994884 -389.35994884 Force two-norm initial, final = 0.218502 1.53962e-07 Force max component initial, final = 0.162613 3.3693e-08 Final line search alpha, max atom move = 1 3.3693e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41215 | 0.41215 | 0.41215 | 0.0 | 83.14 Neigh | 0.032209 | 0.032209 | 0.032209 | 0.0 | 6.50 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.0387 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 168346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168346 -389.27261 -389.27261 169.62175 50.857557 8.4898865 449.51781 -389.27261 0 168400 -389.27609 -389.27609 12.054402 8.9775094 2.9211021 24.264596 -389.27609 0 168500 -389.27616 -389.27616 -0.40084826 1.6142757 -5.7596831 2.9428626 -389.27616 0 168600 -389.27616 -389.27616 0.60818893 0.16731024 0.62424041 1.0330161 -389.27616 0 168700 -389.27616 -389.27616 -0.31438467 -0.67380717 -0.99538055 0.7260337 -389.27616 0 168800 -389.27617 -389.27617 -0.008310104 -0.02598502 -0.0098289664 0.010883675 -389.27617 0 168891 -389.27617 -389.27617 0.025607377 0.021464179 0.02163767 0.033720282 -389.27617 0 Loop time of 0.469361 on 1 procs for 545 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272614345 -389.276165007 -389.276165007 Force two-norm initial, final = 0.581147 5.80349e-05 Force max component initial, final = 0.533956 4.00488e-05 Final line search alpha, max atom move = 1 4.00488e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37687 | 0.37687 | 0.37687 | 0.0 | 80.29 Neigh | 0.033608 | 0.033608 | 0.033608 | 0.0 | 7.16 Comm | 0.015479 | 0.015479 | 0.015479 | 0.0 | 3.30 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.12 Other | | 0.04273 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 86 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 : 168891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168891 -389.16819 -389.16819 314.32622 179.54472 67.324712 696.10923 -389.16819 0 168900 -389.17385 -389.17385 -280.07631 -283.28992 -318.69384 -238.24516 -389.17385 0 169000 -389.17504 -389.17504 1.0177757 -2.8772442 4.94334 0.98723132 -389.17504 0 169100 -389.17505 -389.17505 -2.5423272 -3.8441283 1.4852737 -5.2681272 -389.17505 0 169200 -389.17506 -389.17506 -0.105172 -0.23646057 0.086754786 -0.16581023 -389.17506 0 169300 -389.17506 -389.17506 -0.030167702 0.0069599906 -0.035052655 -0.062410442 -389.17506 0 169400 -389.17506 -389.17506 -0.20091764 -0.22783728 -0.19594345 -0.1789722 -389.17506 0 169500 -389.17506 -389.17506 -0.0019400311 0.0023874406 -0.006909851 -0.0012976829 -389.17506 0 169600 -389.17506 -389.17506 -0.02696131 -0.022035045 -0.0097501484 -0.049098738 -389.17506 0 169643 -389.17506 -389.17506 0.00027149054 5.2042442e-05 0.00053363884 0.00022879033 -389.17506 0 Loop time of 0.961123 on 1 procs for 752 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 = -389.168189591 -389.175057766 -389.175057766 Force two-norm initial, final = 0.907997 2.30876e-06 Force max component initial, final = 0.827072 6.34293e-07 Final line search alpha, max atom move = 1 6.34293e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74274 | 0.74274 | 0.74274 | 0.0 | 77.28 Neigh | 0.088224 | 0.088224 | 0.088224 | 0.0 | 9.18 Comm | 0.035359 | 0.035359 | 0.035359 | 0.0 | 3.68 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.09388 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 107 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 : 169643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169643 -389.05737 -389.05737 350.56704 166.67054 74.646297 810.3843 -389.05737 0 169700 -389.06589 -389.06589 2.2686528 24.567148 -19.303326 1.542136 -389.06589 0 169800 -389.06612 -389.06612 1.6321695 1.6181052 2.2114725 1.0669308 -389.06612 0 169900 -389.06612 -389.06612 0.26592191 0.091383746 0.68207061 0.024311372 -389.06612 0 170000 -389.06612 -389.06612 0.3064504 -0.068979282 1.1973765 -0.20904604 -389.06612 0 170100 -389.06612 -389.06612 0.00053911537 0.0026804171 -0.0065844991 0.0055214281 -389.06612 0 170200 -389.06612 -389.06612 1.3177867e-05 1.4007793e-05 -1.9777307e-05 4.5303116e-05 -389.06612 0 170300 -389.06612 -389.06612 3.2048219e-05 2.0438232e-05 3.381165e-05 4.1894776e-05 -389.06612 0 170400 -389.06612 -389.06612 1.2541629e-07 5.1680948e-07 -1.9326792e-07 5.2707318e-08 -389.06612 0 170454 -389.06612 -389.06612 7.2094044e-09 -6.0057822e-10 7.5793838e-09 1.4649408e-08 -389.06612 0 Loop time of 0.94422 on 1 procs for 811 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 = -389.057365035 -389.066122507 -389.066122507 Force two-norm initial, final = 1.03909 2.20779e-11 Force max component initial, final = 0.963311 1.74111e-11 Final line search alpha, max atom move = 1 1.74111e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72819 | 0.72819 | 0.72819 | 0.0 | 77.12 Neigh | 0.052945 | 0.052945 | 0.052945 | 0.0 | 5.61 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 2.67 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.1367 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 Neighbor list builds = 111 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 : 170454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170454 -388.945 -388.945 398.49433 237.89724 111.12258 846.46318 -388.945 0 170500 -388.95372 -388.95372 12.675665 54.357631 -25.4245 9.0938653 -388.95372 0 170600 -388.95399 -388.95399 -1.12124 -0.74533034 -2.9386933 0.32030359 -388.95399 0 170700 -388.95399 -388.95399 -2.0653462 -1.003322 -3.4065085 -1.786208 -388.95399 0 170800 -388.95399 -388.95399 -0.83076925 -1.5300101 -0.33237262 -0.62992501 -388.95399 0 170900 -388.95399 -388.95399 -0.036937873 -0.042720082 -0.036982429 -0.031111107 -388.95399 0 171000 -388.95399 -388.95399 0.0067152874 0.014746943 0.028928982 -0.023530062 -388.95399 0 171100 -388.95399 -388.95399 0.0041667823 0.0063070013 -0.01365962 0.019852966 -388.95399 0 171200 -388.95399 -388.95399 -0.0012511084 0.010583386 -0.0086617251 -0.0056749861 -388.95399 0 171300 -388.95399 -388.95399 -1.7562171e-05 -1.5678682e-05 -1.6366014e-05 -2.0641818e-05 -388.95399 0 171400 -388.95399 -388.95399 -4.1671102e-08 -1.1494719e-07 -2.5959347e-08 1.589323e-08 -388.95399 0 171500 -388.95399 -388.95399 1.6060461e-07 3.4256982e-08 1.8073752e-07 2.6681934e-07 -388.95399 0 171503 -388.95399 -388.95399 -2.1102201e-07 -1.8301035e-07 -2.2178814e-07 -2.2826754e-07 -388.95399 0 Loop time of 1.09883 on 1 procs for 1049 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 = -388.944997189 -388.953990957 -388.953990957 Force two-norm initial, final = 1.10662 4.3735e-10 Force max component initial, final = 1.0068 2.71507e-10 Final line search alpha, max atom move = 1 2.71507e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89654 | 0.89654 | 0.89654 | 0.0 | 81.59 Neigh | 0.033546 | 0.033546 | 0.033546 | 0.0 | 3.05 Comm | 0.029866 | 0.029866 | 0.029866 | 0.0 | 2.72 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.11 Other | | 0.1374 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171503 -388.8368 -388.8368 506.05536 399.72884 195.32143 923.11583 -388.8368 0 171600 -388.84807 -388.84807 3.1493795 0.90552675 3.1790565 5.3635552 -388.84807 0 171700 -388.84814 -388.84814 -0.53419175 -0.54518383 -0.61146133 -0.4459301 -388.84814 0 171800 -388.84815 -388.84815 -0.50544823 -0.17071162 -0.61767826 -0.72795481 -388.84815 0 171900 -388.84815 -388.84815 0.0089453529 0.11787061 -0.11802199 0.026987433 -388.84815 0 172000 -388.84815 -388.84815 -0.0012249176 -0.0025427534 -0.012723748 0.011591749 -388.84815 0 172100 -388.84815 -388.84815 -0.00046084519 -0.00072611929 -0.0004798029 -0.00017661339 -388.84815 0 172200 -388.84815 -388.84815 -0.0002421724 -0.00025168431 -0.00024145273 -0.00023338015 -388.84815 0 172300 -388.84815 -388.84815 4.6310076e-08 -8.5075864e-06 3.1254427e-06 5.521074e-06 -388.84815 0 172400 -388.84815 -388.84815 3.4615802e-10 2.0202618e-08 -7.3630883e-08 5.4466739e-08 -388.84815 0 172500 -388.84815 -388.84815 -7.6514746e-09 -1.5438744e-08 -9.4601495e-09 1.9444692e-09 -388.84815 0 172518 -388.84815 -388.84815 -3.3940018e-09 -3.8031038e-09 -1.0976526e-09 -5.2812489e-09 -388.84815 0 Loop time of 1.03736 on 1 procs for 1015 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 = -388.836799518 -388.848146104 -388.848146104 Force two-norm initial, final = 1.27037 8.93468e-12 Force max component initial, final = 1.0986 6.2861e-12 Final line search alpha, max atom move = 1 6.2861e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81504 | 0.81504 | 0.81504 | 0.0 | 78.57 Neigh | 0.098619 | 0.098619 | 0.098619 | 0.0 | 9.51 Comm | 0.04898 | 0.04898 | 0.04898 | 0.0 | 4.72 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.07351 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172518 -388.74428 -388.74428 453.30068 310.57266 180.58033 868.74906 -388.74428 0 172600 -388.75569 -388.75569 29.343338 83.433803 46.480523 -41.884312 -388.75569 0 172700 -388.75595 -388.75595 -5.348202 0.93512979 -13.765344 -3.214392 -388.75595 0 172800 -388.75596 -388.75596 1.4714743 -0.7148814 3.2188585 1.9104456 -388.75596 0 172900 -388.75596 -388.75596 0.32999031 0.28352925 0.36704181 0.33939988 -388.75596 0 173000 -388.75596 -388.75596 0.031612882 0.031292488 0.031958259 0.031587899 -388.75596 0 173100 -388.75596 -388.75596 0.00014266746 0.0043801832 -0.0069066936 0.0029545128 -388.75596 0 173200 -388.75596 -388.75596 -2.6777949e-06 4.9272331e-06 9.6363753e-05 -0.00010932437 -388.75596 0 173224 -388.75596 -388.75596 4.2902912e-08 -4.7300117e-07 -4.4547911e-07 1.047189e-06 -388.75596 0 Loop time of 0.723199 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.744275379 -388.755962505 -388.755962505 Force two-norm initial, final = 1.16537 5.31303e-09 Force max component initial, final = 1.03473 1.24731e-09 Final line search alpha, max atom move = 0.5 6.23655e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56536 | 0.56536 | 0.56536 | 0.0 | 78.18 Neigh | 0.046822 | 0.046822 | 0.046822 | 0.0 | 6.47 Comm | 0.03463 | 0.03463 | 0.03463 | 0.0 | 4.79 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.10 Other | | 0.0755 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 128 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 : 173224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173224 -388.67216 -388.67216 427.81249 359.92394 171.37031 752.14321 -388.67216 0 173300 -388.68315 -388.68315 -5.4162342 -6.9642235 5.220239 -14.504718 -388.68315 0 173400 -388.68432 -388.68432 -4.1003269 -19.221742 5.6578887 1.2628729 -388.68432 0 173500 -388.68436 -388.68436 4.718937 5.485266 2.8997341 5.7718109 -388.68436 0 173600 -388.68437 -388.68437 1.1196542 0.79798693 2.0089249 0.55205059 -388.68437 0 173700 -388.68437 -388.68437 -0.049117733 0.19101358 -0.27396342 -0.064403356 -388.68437 0 173800 -388.68437 -388.68437 -0.048634489 -0.047990588 -0.087156716 -0.010756164 -388.68437 0 173900 -388.68437 -388.68437 -0.039981606 -0.037748861 -0.040936503 -0.041259456 -388.68437 0 174000 -388.68437 -388.68437 0.00097901973 -0.0017258218 0.002963553 0.001699328 -388.68437 0 174001 -388.68437 -388.68437 -0.0015093105 -0.0024023719 -0.00095372041 -0.0011718393 -388.68437 0 Loop time of 0.652766 on 1 procs for 777 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 = -388.672156051 -388.684367784 -388.684367784 Force two-norm initial, final = 1.05294 3.5309e-06 Force max component initial, final = 0.896677 2.86745e-06 Final line search alpha, max atom move = 1 2.86745e-06 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49036 | 0.49036 | 0.49036 | 0.0 | 75.12 Neigh | 0.060393 | 0.060393 | 0.060393 | 0.0 | 9.25 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 3.23 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.12 Other | | 0.08005 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174001 -388.62616 -388.62616 311.61437 334.85109 95.454788 504.53724 -388.62616 0 174100 -388.6376 -388.6376 25.389482 36.056185 24.565372 15.546888 -388.6376 0 174200 -388.63799 -388.63799 -1.7911366 -1.916209 -1.3499792 -2.1072214 -388.63799 0 174300 -388.638 -388.638 -1.4716627 -4.6121555 -0.26061032 0.4577777 -388.638 0 174400 -388.638 -388.638 -0.22859285 0.69005045 -3.0168891 1.6410601 -388.638 0 174500 -388.638 -388.638 0.092281934 0.13371876 0.077760488 0.065366557 -388.638 0 174600 -388.638 -388.638 -0.014735207 0.00064220623 -0.043728867 -0.0011189593 -388.638 0 174700 -388.638 -388.638 0.00035329105 -0.0010327633 0.001237689 0.00085494748 -388.638 0 174800 -388.638 -388.638 -5.2640177e-05 0.00015545176 -0.00039144514 7.8072857e-05 -388.638 0 174806 -388.638 -388.638 -8.7660669e-06 -2.7252233e-05 -9.5848601e-06 1.0538892e-05 -388.638 0 Loop time of 0.891195 on 1 procs for 805 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 = -388.62615718 -388.638001576 -388.638001576 Force two-norm initial, final = 0.761691 5.11329e-08 Force max component initial, final = 0.602198 3.25689e-08 Final line search alpha, max atom move = 1 3.25689e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66268 | 0.66268 | 0.66268 | 0.0 | 74.36 Neigh | 0.10854 | 0.10854 | 0.10854 | 0.0 | 12.18 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 2.35 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.09808 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 135 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 : 174806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174806 -388.60246 -388.60246 297.82492 331.07865 86.127027 476.26907 -388.60246 0 174900 -388.61079 -388.61079 14.521539 18.285404 16.23621 9.0430015 -388.61079 0 175000 -388.6126 -388.6126 40.662821 120.9321 22.951256 -21.894892 -388.6126 0 175100 -388.61277 -388.61277 -15.681765 -15.843029 -11.260085 -19.942181 -388.61277 0 175200 -388.61278 -388.61278 0.20327569 0.18123876 2.9688907 -2.5403024 -388.61278 0 175300 -388.61278 -388.61278 0.42058626 0.57597776 0.40977859 0.27600242 -388.61278 0 175400 -388.61278 -388.61278 0.25970178 0.21456067 0.26369802 0.30084666 -388.61278 0 175500 -388.61278 -388.61278 0.11333345 0.12076493 0.1369667 0.08226871 -388.61278 0 175600 -388.61278 -388.61278 -0.043402951 -0.059979963 -0.01283097 -0.05739792 -388.61278 0 175700 -388.61278 -388.61278 0.0020401316 0.00079607706 -0.028070764 0.033395082 -388.61278 0 175718 -388.61278 -388.61278 -0.010638635 -0.0086750327 -0.01459443 -0.0086464418 -388.61278 0 Loop time of 1.08471 on 1 procs for 912 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 = -388.602464335 -388.612783781 -388.612783781 Force two-norm initial, final = 0.722855 2.79682e-05 Force max component initial, final = 0.569171 1.74824e-05 Final line search alpha, max atom move = 1 1.74824e-05 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86969 | 0.86969 | 0.86969 | 0.0 | 80.18 Neigh | 0.062383 | 0.062383 | 0.062383 | 0.0 | 5.75 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.17 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.1281 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 181 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175718 -388.60881 -388.60881 403.61001 510.68142 129.71079 570.43781 -388.60881 0 175800 -388.62288 -388.62288 -37.846942 -37.909914 -21.310009 -54.320904 -388.62288 0 175900 -388.62445 -388.62445 -11.093753 -9.2190747 -19.349277 -4.7129067 -388.62445 0 176000 -388.6245 -388.6245 0.70586278 2.333596 -0.12566584 -0.090341851 -388.6245 0 176100 -388.62451 -388.62451 -1.5212513 -2.2479063 -2.1495638 -0.16628384 -388.62451 0 176200 -388.62451 -388.62451 0.4493571 0.39429721 0.93045834 0.023315744 -388.62451 0 176300 -388.62451 -388.62451 0.30788518 0.1101447 0.18591012 0.62760071 -388.62451 0 176400 -388.62451 -388.62451 0.20606961 0.49040118 0.1976774 -0.069869761 -388.62451 0 176490 -388.62451 -388.62451 0.0017203913 -0.012426282 -0.00038865407 0.01797611 -388.62451 0 Loop time of 0.78987 on 1 procs for 772 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 = -388.608810046 -388.624510714 -388.624510714 Force two-norm initial, final = 0.943599 2.82954e-05 Force max component initial, final = 0.683026 2.1528e-05 Final line search alpha, max atom move = 1 2.1528e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5703 | 0.5703 | 0.5703 | 0.0 | 72.20 Neigh | 0.085261 | 0.085261 | 0.085261 | 0.0 | 10.79 Comm | 0.054856 | 0.054856 | 0.054856 | 0.0 | 6.94 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.07852 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176490 -388.63986 -388.63986 203.9769 201.20081 133.22465 277.50524 -388.63986 0 176500 -388.64078 -388.64078 138.05081 47.478245 53.214893 313.45931 -388.64078 0 176600 -388.64146 -388.64146 -22.720763 -27.928788 -17.270255 -22.963246 -388.64146 0 176700 -388.64148 -388.64148 -0.26116409 0.018239543 -0.30243511 -0.49929672 -388.64148 0 176800 -388.64148 -388.64148 0.089769292 0.29500355 0.22333436 -0.24903004 -388.64148 0 176900 -388.64148 -388.64148 -0.00012624487 0.0098200459 0.027353044 -0.037551824 -388.64148 0 177000 -388.64148 -388.64148 0.00010583003 9.4294009e-05 0.0001218608 0.00010133528 -388.64148 0 177100 -388.64148 -388.64148 3.1763812e-07 3.5788623e-07 3.3380136e-07 2.6122678e-07 -388.64148 0 177195 -388.64148 -388.64148 -8.0275284e-09 -1.4664904e-08 -1.0694468e-08 1.2767866e-09 -388.64148 0 Loop time of 0.526571 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 = -388.639860284 -388.641483985 -388.641483985 Force two-norm initial, final = 0.447842 2.30817e-11 Force max component initial, final = 0.332895 1.75989e-11 Final line search alpha, max atom move = 1 1.75989e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42068 | 0.42068 | 0.42068 | 0.0 | 79.89 Neigh | 0.027282 | 0.027282 | 0.027282 | 0.0 | 5.18 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.63 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.15 Other | | 0.05856 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 177195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177195 -388.6504 -388.6504 75.386155 90.545071 23.514685 112.09871 -388.6504 0 177200 -388.6505 -388.6505 71.02508 95.756112 -44.399973 161.7191 -388.6505 0 177300 -388.65064 -388.65064 -2.4442276 -17.417611 8.9084379 1.1764897 -388.65064 0 177400 -388.65064 -388.65064 -0.53196237 -0.43148579 -0.52647534 -0.63792599 -388.65064 0 177500 -388.65064 -388.65064 -0.25714009 -0.25282676 -0.26168517 -0.25690833 -388.65064 0 177600 -388.65064 -388.65064 0.035559659 0.022921237 0.043565728 0.040192012 -388.65064 0 177700 -388.65064 -388.65064 0.028456694 0.032878341 0.020776091 0.03171565 -388.65064 0 177770 -388.65064 -388.65064 -0.0027684084 -0.016288531 0.020766843 -0.012783537 -388.65064 0 Loop time of 0.406038 on 1 procs for 575 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650397628 -388.650638452 -388.650638452 Force two-norm initial, final = 0.17786 3.75194e-05 Force max component initial, final = 0.134543 2.49301e-05 Final line search alpha, max atom move = 1 2.49301e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33348 | 0.33348 | 0.33348 | 0.0 | 82.13 Neigh | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.85 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 3.51 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.15 Other | | 0.04597 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177770 -388.64898 -388.64898 -13.135761 -16.047508 -4.069316 -19.290459 -388.64898 0 177800 -388.64899 -388.64899 3.6163374 3.2951646 2.5986017 4.9552458 -388.64899 0 177900 -388.64899 -388.64899 -0.12653252 -0.14062031 0.0028507195 -0.24182797 -388.64899 0 178000 -388.64899 -388.64899 -0.086281478 -0.097136777 -0.018685274 -0.14302238 -388.64899 0 178100 -388.64899 -388.64899 -0.12318878 -0.071283168 -0.087069768 -0.21121341 -388.64899 0 178200 -388.64899 -388.64899 0.0028085325 0.0028128487 0.0034135716 0.0021991771 -388.64899 0 178300 -388.64899 -388.64899 4.9050332e-06 1.3913963e-05 7.980651e-06 -7.1795149e-06 -388.64899 0 178400 -388.64899 -388.64899 -1.5084926e-08 1.102193e-06 -1.0091444e-07 -1.0465333e-06 -388.64899 0 178500 -388.64899 -388.64899 1.7721618e-07 6.3438971e-08 2.3497414e-07 2.3323544e-07 -388.64899 0 178600 -388.64899 -388.64899 9.1973953e-09 9.0738239e-09 9.1317049e-09 9.3866572e-09 -388.64899 0 178606 -388.64899 -388.64899 2.3492748e-08 2.6973392e-08 2.5632229e-08 1.7872623e-08 -388.64899 0 Loop time of 0.746969 on 1 procs for 836 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 = -388.648979367 -388.648986597 -388.648986597 Force two-norm initial, final = 0.0309554 5.00168e-11 Force max component initial, final = 0.0231572 3.23795e-11 Final line search alpha, max atom move = 1 3.23795e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66034 | 0.66034 | 0.66034 | 0.0 | 88.40 Neigh | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.11 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 2.58 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.12 Other | | 0.06547 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 178606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178606 -388.63668 -388.63668 -93.06481 -113.65444 -28.085945 -137.45404 -388.63668 0 178700 -388.63706 -388.63706 -4.433771 -2.9393403 -2.4762983 -7.8856743 -388.63706 0 178800 -388.63707 -388.63707 0.039940314 0.076481819 -0.03293902 0.076278143 -388.63707 0 178900 -388.63707 -388.63707 0.002118225 0.0075054281 -0.00097715089 -0.00017360229 -388.63707 0 179000 -388.63707 -388.63707 0.013768375 0.015246629 0.016784723 0.0092737742 -388.63707 0 179100 -388.63707 -388.63707 2.6078338e-07 6.2582927e-06 -7.3808957e-06 1.9049531e-06 -388.63707 0 179200 -388.63707 -388.63707 2.9342332e-08 8.2976812e-08 4.5449766e-08 -4.0399582e-08 -388.63707 0 179263 -388.63707 -388.63707 6.9039502e-09 5.7877522e-09 1.0153573e-08 4.7705251e-09 -388.63707 0 Loop time of 0.888513 on 1 procs for 657 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 = -388.636676883 -388.637072012 -388.637072012 Force two-norm initial, final = 0.219884 1.62954e-11 Force max component initial, final = 0.165001 1.2185e-11 Final line search alpha, max atom move = 1 1.2185e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74829 | 0.74829 | 0.74829 | 0.0 | 84.22 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 3.43 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 5.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.08 Other | | 0.06268 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 179263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179263 -388.61696 -388.61696 -213.46086 -218.58562 -131.32932 -290.46763 -388.61696 0 179300 -388.61863 -388.61863 6.7631634 3.6205881 -4.3825493 21.051451 -388.61863 0 179400 -388.61906 -388.61906 -3.9020102 -4.1053654 -3.5983124 -4.0023528 -388.61906 0 179500 -388.61907 -388.61907 1.3321009 1.2147871 2.6505094 0.13100623 -388.61907 0 179600 -388.61907 -388.61907 0.56488189 0.27185688 1.5590978 -0.13630899 -388.61907 0 179700 -388.61907 -388.61907 0.0018918317 -0.10208926 -0.053142449 0.16090721 -388.61907 0 179800 -388.61907 -388.61907 0.002972258 0.0059258809 0.0040116489 -0.0010207556 -388.61907 0 179883 -388.61907 -388.61907 0.0041557682 0.0044931411 0.003752308 0.0042218554 -388.61907 0 Loop time of 0.873532 on 1 procs for 620 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61695774 -388.619071529 -388.619071529 Force two-norm initial, final = 0.470637 8.67435e-06 Force max component initial, final = 0.348592 5.38947e-06 Final line search alpha, max atom move = 1 5.38947e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67992 | 0.67992 | 0.67992 | 0.0 | 77.84 Neigh | 0.058966 | 0.058966 | 0.058966 | 0.0 | 6.75 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 4.64 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.08 Other | | 0.09329 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 179883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179883 -388.60059 -388.60059 -414.1573 -526.77466 -160.87615 -554.8211 -388.60059 0 179900 -388.60724 -388.60724 -40.265889 -87.888622 0.92759372 -33.83664 -388.60724 0 180000 -388.61712 -388.61712 -36.89918 18.168409 -0.26825941 -128.59769 -388.61712 0 180100 -388.61751 -388.61751 -0.6131163 -1.2193324 3.1390826 -3.759099 -388.61751 0 180200 -388.61757 -388.61757 -0.43911341 -0.63109376 -0.10293262 -0.58331386 -388.61757 0 180300 -388.61757 -388.61757 0.034000105 0.0255029 0.043787618 0.032709798 -388.61757 0 180400 -388.61757 -388.61757 0.11138742 0.3529764 -0.3595669 0.34075277 -388.61757 0 180500 -388.61757 -388.61757 0.18863358 0.030985943 0.55049806 -0.015583276 -388.61757 0 180600 -388.61757 -388.61757 -0.48972828 -0.74328365 -0.33614835 -0.38975283 -388.61757 0 180700 -388.61757 -388.61757 0.021980576 0.022759047 0.0204782 0.022704483 -388.61757 0 180800 -388.61757 -388.61757 0.0530284 0.052078996 -0.036092481 0.14309868 -388.61757 0 180900 -388.61757 -388.61757 0.02394523 0.048926727 0.017696833 0.0052121301 -388.61757 0 180954 -388.61757 -388.61757 0.0092791056 0.0093302546 0.010253037 0.0082540252 -388.61757 0 Loop time of 0.977584 on 1 procs for 1071 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 = -388.600589004 -388.617573022 -388.617573022 Force two-norm initial, final = 0.949001 2.85046e-05 Force max component initial, final = 0.665412 1.22618e-05 Final line search alpha, max atom move = 1 1.22618e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64352 | 0.64352 | 0.64352 | 0.0 | 65.83 Neigh | 0.17552 | 0.17552 | 0.17552 | 0.0 | 17.95 Comm | 0.039646 | 0.039646 | 0.039646 | 0.0 | 4.06 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.10 Other | | 0.1177 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 208 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180954 -388.63576 -388.63576 -382.08012 -374.18394 -114.6241 -657.43233 -388.63576 0 181000 -388.6483 -388.6483 44.545036 89.256318 17.788788 26.590004 -388.6483 0 181100 -388.6499 -388.6499 5.9343569 13.310227 -22.299525 26.792369 -388.6499 0 181200 -388.64999 -388.64999 -0.15417875 0.15940269 0.53311068 -1.1550496 -388.64999 0 181300 -388.64999 -388.64999 2.6201724 2.789529 2.0270179 3.0439703 -388.64999 0 181400 -388.64999 -388.64999 0.0057220086 0.0068258401 0.0067933872 0.0035467984 -388.64999 0 181444 -388.64999 -388.64999 -0.0013117618 0.016887212 -0.010619268 -0.01020323 -388.64999 0 Loop time of 0.697036 on 1 procs for 490 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 = -388.635761935 -388.649992243 -388.649992243 Force two-norm initial, final = 0.93368 2.69634e-05 Force max component initial, final = 0.786482 2.01735e-05 Final line search alpha, max atom move = 1 2.01735e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51197 | 0.51197 | 0.51197 | 0.0 | 73.45 Neigh | 0.096586 | 0.096586 | 0.096586 | 0.0 | 13.86 Comm | 0.026413 | 0.026413 | 0.026413 | 0.0 | 3.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.07 Other | | 0.06147 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 123 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 : 181444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181444 -388.69251 -388.69251 -390.95117 -350.70133 -106.59138 -715.56079 -388.69251 0 181500 -388.70365 -388.70365 -41.574135 -93.421299 38.017289 -69.318396 -388.70365 0 181600 -388.70494 -388.70494 5.184949 7.1607537 4.0263039 4.3677893 -388.70494 0 181700 -388.70496 -388.70496 -3.3875934 -1.3959436 -3.1962913 -5.5705452 -388.70496 0 181800 -388.70496 -388.70496 1.1439753 0.94506216 0.93976191 1.5471019 -388.70496 0 181900 -388.70497 -388.70497 -0.00048335544 -0.0057534274 0.0034029162 0.00090044487 -388.70497 0 182000 -388.70497 -388.70497 0.086121444 0.083919769 0.13162474 0.042819821 -388.70497 0 182053 -388.70497 -388.70497 -2.1037823e-05 -0.0011282966 0.00077959379 0.00028558933 -388.70497 0 Loop time of 0.681023 on 1 procs for 609 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 = -388.692512907 -388.70496513 -388.70496513 Force two-norm initial, final = 0.985122 4.25559e-06 Force max component initial, final = 0.854838 1.34628e-06 Final line search alpha, max atom move = 1 1.34628e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55668 | 0.55668 | 0.55668 | 0.0 | 81.74 Neigh | 0.055111 | 0.055111 | 0.055111 | 0.0 | 8.09 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 2.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.05153 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 101 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 : 182053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182053 -388.77232 -388.77232 -333.19591 -326.59581 -127.80343 -545.1885 -388.77232 0 182100 -388.78163 -388.78163 -14.455901 -10.74184 -19.897821 -12.728043 -388.78163 0 182200 -388.78295 -388.78295 43.834364 28.518654 58.069529 44.91491 -388.78295 0 182300 -388.78298 -388.78298 -0.47483615 -0.98867996 -0.7083516 0.27252311 -388.78298 0 182400 -388.78298 -388.78298 -0.01328998 0.17094545 -0.20272846 -0.0080869295 -388.78298 0 182500 -388.78298 -388.78298 -0.11205933 -0.11137723 -0.14134704 -0.0834537 -388.78298 0 182600 -388.78298 -388.78298 -0.10683415 -0.042134894 -0.25599967 -0.022367873 -388.78298 0 182700 -388.78298 -388.78298 -0.10921887 -0.048538113 -0.13096484 -0.14815366 -388.78298 0 182800 -388.78298 -388.78298 0.18878419 0.14674052 0.163903 0.25570904 -388.78298 0 182900 -388.78298 -388.78298 0.010625578 0.01596869 -0.032503025 0.048411069 -388.78298 0 183000 -388.78298 -388.78298 0.0076235056 -0.0059018 0.011706231 0.017066086 -388.78298 0 183100 -388.78298 -388.78298 0.0059431041 -0.012611006 0.020094145 0.010346173 -388.78298 0 183200 -388.78298 -388.78298 0.00014455901 -7.1647834e-05 -0.001032262 0.0015375868 -388.78298 0 183300 -388.78298 -388.78298 -4.9764874e-05 -5.0318517e-05 -8.52355e-06 -9.0452556e-05 -388.78298 0 183400 -388.78298 -388.78298 -3.7941644e-08 2.5668072e-07 2.3182724e-06 -2.6887781e-06 -388.78298 0 183500 -388.78298 -388.78298 8.6183759e-09 -4.5802879e-08 6.3207039e-08 8.4509668e-09 -388.78298 0 183538 -388.78298 -388.78298 -5.2192283e-09 -9.9397002e-09 -6.6154675e-09 8.9748288e-10 -388.78298 0 Loop time of 1.25812 on 1 procs for 1485 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 = -388.772318859 -388.782983348 -388.782983348 Force two-norm initial, final = 0.806678 3.31723e-11 Force max component initial, final = 0.650531 1.1848e-11 Final line search alpha, max atom move = 1 1.1848e-11 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 82.97 Neigh | 0.036523 | 0.036523 | 0.036523 | 0.0 | 2.90 Comm | 0.037589 | 0.037589 | 0.037589 | 0.0 | 2.99 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.03 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.12 Other | | 0.1383 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 100 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 : 183538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183538 -388.86874 -388.86874 -334.72323 -255.98928 -191.0988 -557.08162 -388.86874 0 183600 -388.87821 -388.87821 -15.077286 -56.82033 51.060549 -39.472077 -388.87821 0 183700 -388.87881 -388.87881 3.1481936 2.3574033 3.6644472 3.4227302 -388.87881 0 183800 -388.8789 -388.8789 0.07131066 0.51291243 0.27674417 -0.57572461 -388.8789 0 183900 -388.8789 -388.8789 0.071815603 0.058052759 0.082513825 0.074880224 -388.8789 0 184000 -388.8789 -388.8789 0.022566471 0.023769677 0.020129494 0.023800242 -388.8789 0 184100 -388.8789 -388.8789 0.0005771355 0.00038125054 0.00071246007 0.00063769588 -388.8789 0 184200 -388.8789 -388.8789 -3.6956484e-07 1.6421373e-06 5.5082994e-06 -8.2591312e-06 -388.8789 0 184300 -388.8789 -388.8789 2.7336517e-09 4.4426712e-09 -7.8031415e-09 1.1561425e-08 -388.8789 0 184400 -388.8789 -388.8789 -1.1525537e-09 -2.9853327e-09 -3.3977473e-10 -1.3255352e-10 -388.8789 0 184454 -388.8789 -388.8789 -2.7956363e-09 -3.2226477e-09 -1.8530805e-09 -3.3111808e-09 -388.8789 0 Loop time of 1.00349 on 1 procs for 916 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 = -388.868739551 -388.878897189 -388.878897189 Force two-norm initial, final = 0.807635 7.70696e-12 Force max component initial, final = 0.664035 3.94695e-12 Final line search alpha, max atom move = 1 3.94695e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74347 | 0.74347 | 0.74347 | 0.0 | 74.09 Neigh | 0.10649 | 0.10649 | 0.10649 | 0.0 | 10.61 Comm | 0.062224 | 0.062224 | 0.062224 | 0.0 | 6.20 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.09 Other | | 0.09018 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 125 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 : 184454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184454 -388.98338 -388.98338 -501.95087 -376.40611 -199.6753 -929.7712 -388.98338 0 184500 -388.9977 -388.9977 26.827835 32.611345 29.128379 18.743781 -388.9977 0 184600 -388.99971 -388.99971 48.343087 39.272799 23.069906 82.686556 -388.99971 0 184700 -388.99973 -388.99973 -0.12351135 0.53772864 -0.47671222 -0.43155047 -388.99973 0 184800 -388.99973 -388.99973 0.056592903 -0.094115132 0.032935476 0.23095836 -388.99973 0 184900 -388.99973 -388.99973 -0.0057391712 0.0024619701 -0.02873421 0.0090547258 -388.99973 0 185000 -388.99973 -388.99973 -0.00015023623 -0.0016867995 -0.0006529749 0.0018890657 -388.99973 0 185100 -388.99973 -388.99973 -4.0552606e-05 -3.6492792e-05 -4.2334267e-05 -4.2830759e-05 -388.99973 0 185200 -388.99973 -388.99973 -1.3122336e-07 -4.8102257e-06 1.9645613e-05 -1.5229058e-05 -388.99973 0 185300 -388.99973 -388.99973 1.7802177e-08 1.8894699e-08 1.4720673e-08 1.9791159e-08 -388.99973 0 185317 -388.99973 -388.99973 -4.281067e-09 4.8024142e-10 -1.4426538e-08 1.1030961e-09 -388.99973 0 Loop time of 0.812917 on 1 procs for 863 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 = -388.983376019 -388.999726999 -388.999726999 Force two-norm initial, final = 1.25807 1.73497e-11 Force max component initial, final = 1.10718 1.7158e-11 Final line search alpha, max atom move = 1 1.7158e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66674 | 0.66674 | 0.66674 | 0.0 | 82.02 Neigh | 0.037079 | 0.037079 | 0.037079 | 0.0 | 4.56 Comm | 0.020413 | 0.020413 | 0.020413 | 0.0 | 2.51 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.10 Other | | 0.08773 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185317 -389.12263 -389.12263 -351.93948 -157.87326 -92.670603 -805.27456 -389.12263 0 185400 -389.13269 -389.13269 -6.7043212 8.6919392 -18.092381 -10.712522 -389.13269 0 185500 -389.13284 -389.13284 -2.2792217 -3.2286168 -1.2178638 -2.3911845 -389.13284 0 185600 -389.13284 -389.13284 -0.13784899 0.047163803 -0.36372358 -0.096987181 -389.13284 0 185700 -389.13285 -389.13285 -0.067795971 -0.75358815 -0.48247374 1.032674 -389.13285 0 185800 -389.13285 -389.13285 -0.2913113 -0.30396793 -0.39807445 -0.17189154 -389.13285 0 185900 -389.13285 -389.13285 -0.15000508 0.065108878 -0.36328795 -0.15183615 -389.13285 0 186000 -389.13285 -389.13285 -0.022234835 -0.10130786 0.0071879215 0.027415436 -389.13285 0 186100 -389.13285 -389.13285 0.004946383 0.0076760336 -0.0021253947 0.0092885102 -389.13285 0 186200 -389.13285 -389.13285 -0.0006963174 -0.00065482842 -0.00070069419 -0.00073342958 -389.13285 0 186218 -389.13285 -389.13285 -0.000307175 -0.00063656754 -0.001535314 0.0012503566 -389.13285 0 Loop time of 0.801606 on 1 procs for 901 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 = -389.122632189 -389.132845731 -389.132845731 Force two-norm initial, final = 1.02949 2.49335e-06 Force max component initial, final = 0.957797 1.82489e-06 Final line search alpha, max atom move = 1 1.82489e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65285 | 0.65285 | 0.65285 | 0.0 | 81.44 Neigh | 0.063109 | 0.063109 | 0.063109 | 0.0 | 7.87 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 2.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.06353 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186218 -389.25522 -389.25522 -289.51095 -109.03438 -71.940249 -687.55823 -389.25522 0 186300 -389.2632 -389.2632 -3.1344566 -3.5325118 -3.2441942 -2.6266638 -389.2632 0 186400 -389.26328 -389.26328 -5.4773729 -3.8679126 -5.6873422 -6.8768641 -389.26328 0 186500 -389.26328 -389.26328 -1.5783734 -1.437879 -2.1978947 -1.0993464 -389.26328 0 186600 -389.26328 -389.26328 -0.0047192244 0.0091919787 0.0003047787 -0.023654431 -389.26328 0 186700 -389.26328 -389.26328 -0.0011466769 -0.0096901347 -0.016245837 0.022495941 -389.26328 0 186800 -389.26328 -389.26328 0.040276803 0.041581908 0.041022765 0.038225735 -389.26328 0 186900 -389.26328 -389.26328 -0.0003166722 0.0017161585 0.0057893104 -0.0084554855 -389.26328 0 187000 -389.26328 -389.26328 -7.1470552e-06 -9.9987527e-05 0.00016836394 -8.9817579e-05 -389.26328 0 187100 -389.26328 -389.26328 -7.9090998e-06 -9.9411477e-06 -8.040606e-06 -5.7455458e-06 -389.26328 0 187200 -389.26328 -389.26328 -5.6684163e-08 -2.4972192e-07 -8.8286915e-08 1.6795634e-07 -389.26328 0 187232 -389.26328 -389.26328 -4.8699082e-09 -9.1836333e-10 -4.6995372e-09 -8.9918241e-09 -389.26328 0 Loop time of 0.833985 on 1 procs for 1014 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 = -389.255219041 -389.263281649 -389.263281649 Force two-norm initial, final = 0.882182 1.57118e-11 Force max component initial, final = 0.817247 1.06898e-11 Final line search alpha, max atom move = 1 1.06898e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68456 | 0.68456 | 0.68456 | 0.0 | 82.08 Neigh | 0.036424 | 0.036424 | 0.036424 | 0.0 | 4.37 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.12 Other | | 0.0877 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 116 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 : 187232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187232 -389.37884 -389.37884 -232.60639 -68.285293 -49.346049 -580.18784 -389.37884 0 187300 -389.38487 -389.38487 -23.444442 -18.253025 -29.185591 -22.894711 -389.38487 0 187400 -389.38498 -389.38498 2.451392 0.97513955 3.2739648 3.1050718 -389.38498 0 187500 -389.38499 -389.38499 0.3880886 0.49006198 0.56109795 0.11310588 -389.38499 0 187600 -389.38499 -389.38499 -0.032145007 0.21760292 -0.023377709 -0.29066023 -389.38499 0 187700 -389.38499 -389.38499 -0.005704749 -0.011558216 -0.0017666807 -0.0037893507 -389.38499 0 187800 -389.38499 -389.38499 0.023978389 0.017200772 0.033730367 0.021004027 -389.38499 0 187900 -389.38499 -389.38499 -0.0011734435 -0.0018819748 -0.00063590398 -0.0010024515 -389.38499 0 188000 -389.38499 -389.38499 0.0023853059 0.003827229 0.0013797963 0.0019488923 -389.38499 0 188014 -389.38499 -389.38499 0.00073055367 0.00076842045 0.00086872441 0.00055451615 -389.38499 0 Loop time of 0.678802 on 1 procs for 782 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 = -389.378836055 -389.384986971 -389.384986971 Force two-norm initial, final = 0.744839 1.52817e-06 Force max component initial, final = 0.689265 1.03163e-06 Final line search alpha, max atom move = 1 1.03163e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56328 | 0.56328 | 0.56328 | 0.0 | 82.98 Neigh | 0.030157 | 0.030157 | 0.030157 | 0.0 | 4.44 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 4.58 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.11 Other | | 0.05331 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 188014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188014 -389.48373 -389.48373 -105.83536 63.98623 7.5301803 -389.02248 -389.48373 0 188100 -389.48695 -389.48695 -0.41631891 0.77792667 -1.5974429 -0.42944047 -389.48695 0 188200 -389.48698 -389.48698 -0.64960622 0.43040166 -0.16872037 -2.2104999 -389.48698 0 188300 -389.48698 -389.48698 0.0079921336 -0.022070343 0.044845561 0.0012011825 -389.48698 0 188400 -389.48698 -389.48698 0.00042587658 0.0062413208 -0.0041422933 -0.00082139771 -389.48698 0 188500 -389.48698 -389.48698 0.00025980515 -0.00029146434 0.00016778955 0.00090309024 -389.48698 0 188600 -389.48698 -389.48698 3.3705923e-08 -1.7434661e-06 2.6435897e-06 -7.9900575e-07 -389.48698 0 188700 -389.48698 -389.48698 -8.0673403e-09 -7.5914334e-08 2.045752e-08 3.1254794e-08 -389.48698 0 188767 -389.48698 -389.48698 -1.3942772e-08 -3.0659715e-08 -1.5292671e-09 -9.6393339e-09 -389.48698 0 Loop time of 0.48504 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483733369 -389.486976679 -389.486976679 Force two-norm initial, final = 0.508552 3.8721e-11 Force max component initial, final = 0.461973 3.63921e-11 Final line search alpha, max atom move = 1 3.63921e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39786 | 0.39786 | 0.39786 | 0.0 | 82.03 Neigh | 0.017333 | 0.017333 | 0.017333 | 0.0 | 3.57 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 3.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.15 Other | | 0.05202 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 188767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188767 -389.55868 -389.55868 -56.811761 96.590845 50.476974 -317.5031 -389.55868 0 188800 -389.56015 -389.56015 10.432362 32.967347 21.394274 -23.064535 -389.56015 0 188900 -389.56025 -389.56025 -0.289155 -0.51421622 -0.20394074 -0.14930804 -389.56025 0 189000 -389.56025 -389.56025 -0.011761681 0.04794144 -0.074462582 -0.0087639008 -389.56025 0 189100 -389.56025 -389.56025 -0.014324819 -0.0098840058 -0.026705937 -0.0063845147 -389.56025 0 189200 -389.56025 -389.56025 0.00052889621 0.0017081416 -0.00078822529 0.0006667723 -389.56025 0 189300 -389.56025 -389.56025 1.1676524e-07 -1.9619698e-06 -8.4812547e-07 3.1603909e-06 -389.56025 0 189308 -389.56025 -389.56025 -1.9959124e-10 -7.7055737e-07 4.0039941e-08 7.2991865e-07 -389.56025 0 Loop time of 0.494985 on 1 procs for 541 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 = -389.55868355 -389.560254964 -389.560254964 Force two-norm initial, final = 0.419107 1.61551e-08 Force max component initial, final = 0.376966 4.18432e-09 Final line search alpha, max atom move = 1 4.18432e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39944 | 0.39944 | 0.39944 | 0.0 | 80.70 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 4.20 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 2.56 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.06142 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 189308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189308 -389.59962 -389.59962 -37.903166 32.882865 74.246691 -220.83905 -389.59962 0 189400 -389.60013 -389.60013 3.0599408 5.671352 -0.26942397 3.7778944 -389.60013 0 189500 -389.60013 -389.60013 0.2554003 0.32186676 0.07909118 0.36524295 -389.60013 0 189600 -389.60013 -389.60013 0.10460919 -0.020893202 0.22572206 0.10899872 -389.60013 0 189700 -389.60013 -389.60013 -0.0033658409 -0.015743797 0.0028565887 0.002789686 -389.60013 0 189767 -389.60013 -389.60013 -0.002435622 0.0047338914 -0.0031317687 -0.0089089886 -389.60013 0 Loop time of 0.60998 on 1 procs for 459 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 = -389.599618997 -389.600133184 -389.600133184 Force two-norm initial, final = 0.28562 1.80564e-05 Force max component initial, final = 0.262175 1.05789e-05 Final line search alpha, max atom move = 1 1.05789e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 82.19 Neigh | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.89 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 1.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.07922 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 51 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 : 189767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189767 -389.6112 -389.6112 15.5045 -2.3920403 81.329328 -32.423787 -389.6112 0 189800 -389.61121 -389.61121 -0.72964668 -0.20485905 -0.90785739 -1.0762236 -389.61121 0 189900 -389.61121 -389.61121 -0.43636216 -0.46272633 -0.96923236 0.12287223 -389.61121 0 190000 -389.61121 -389.61121 -0.62519619 -0.72081679 -0.46624154 -0.68853023 -389.61121 0 190100 -389.61121 -389.61121 -0.32575419 -0.23871698 -0.35698329 -0.38156229 -389.61121 0 190200 -389.61121 -389.61121 -0.00018695046 -0.001474493 0.00095022546 -3.6583879e-05 -389.61121 0 190300 -389.61121 -389.61121 -3.6831955e-06 1.0297502e-06 3.5620349e-05 -4.7699686e-05 -389.61121 0 190400 -389.61121 -389.61121 -2.1830996e-07 -1.4420881e-06 2.3988396e-06 -1.6116814e-06 -389.61121 0 190483 -389.61121 -389.61121 -4.5059811e-08 -2.486184e-08 -2.7766311e-07 1.6734552e-07 -389.61121 0 Loop time of 0.531576 on 1 procs for 716 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 = -389.611198907 -389.61120921 -389.61120921 Force two-norm initial, final = 0.104046 3.90723e-10 Force max component initial, final = 0.0965457 3.29585e-10 Final line search alpha, max atom move = 1 3.29585e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45698 | 0.45698 | 0.45698 | 0.0 | 85.97 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.29 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 3.12 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.14 Other | | 0.05557 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 190483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190483 -389.59858 -389.59858 58.608486 -28.413161 90.043235 114.19538 -389.59858 0 190500 -389.59874 -389.59874 -3.9372203 1.9595628 -10.887515 -2.8837084 -389.59874 0 190600 -389.59876 -389.59876 0.34308378 0.34494986 0.40024762 0.28405387 -389.59876 0 190700 -389.59876 -389.59876 0.15261188 0.01088939 0.19348004 0.25346621 -389.59876 0 190800 -389.59876 -389.59876 0.14899422 0.14838741 0.11003269 0.18856255 -389.59876 0 190900 -389.59876 -389.59876 0.00064204314 0.0022013582 -0.00034950269 7.427394e-05 -389.59876 0 191000 -389.59876 -389.59876 9.8059319e-06 9.0564664e-06 -0.00015284306 0.00017320439 -389.59876 0 191100 -389.59876 -389.59876 1.5036817e-06 3.0212425e-06 2.1438751e-06 -6.5407246e-07 -389.59876 0 191200 -389.59876 -389.59876 -1.3611255e-08 -3.1031227e-08 1.3074637e-08 -2.2877176e-08 -389.59876 0 191206 -389.59876 -389.59876 -8.5516325e-09 -6.3354013e-09 -1.0955656e-08 -8.36384e-09 -389.59876 0 Loop time of 0.853886 on 1 procs for 723 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 = -389.59858431 -389.598759386 -389.598759386 Force two-norm initial, final = 0.181109 2.22659e-11 Force max component initial, final = 0.135563 1.30056e-11 Final line search alpha, max atom move = 1 1.30056e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70893 | 0.70893 | 0.70893 | 0.0 | 83.02 Neigh | 0.006952 | 0.006952 | 0.006952 | 0.0 | 0.81 Comm | 0.030463 | 0.030463 | 0.030463 | 0.0 | 3.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.1066 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 191206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191206 -389.56651 -389.56651 55.566589 12.016175 -52.732216 207.41581 -389.56651 0 191300 -389.5669 -389.5669 1.8503147 4.7810635 -0.75161214 1.5214928 -389.5669 0 191400 -389.5669 -389.5669 0.15789505 0.21224506 0.14202208 0.11941802 -389.5669 0 191500 -389.5669 -389.5669 0.010642115 0.076715874 -0.11909448 0.074304952 -389.5669 0 191600 -389.5669 -389.5669 0.0039797511 0.0072596371 0.0033711549 0.0013084612 -389.5669 0 191700 -389.5669 -389.5669 4.4864803e-06 3.5626931e-06 5.6101674e-06 4.2865805e-06 -389.5669 0 191800 -389.5669 -389.5669 -3.3332295e-08 -4.5961607e-08 -6.9472646e-09 -4.7088013e-08 -389.5669 0 191900 -389.5669 -389.5669 -1.2375606e-08 6.528575e-08 -6.3749586e-08 -3.866298e-08 -389.5669 0 192000 -389.5669 -389.5669 8.7430308e-10 -3.8584201e-09 1.5043506e-08 -8.5621763e-09 -389.5669 0 192058 -389.5669 -389.5669 4.367081e-10 1.3093251e-10 7.4890712e-10 4.3028467e-10 -389.5669 0 Loop time of 1.14532 on 1 procs for 852 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 = -389.566505111 -389.566902238 -389.566902238 Force two-norm initial, final = 0.261506 1.39659e-12 Force max component initial, final = 0.246244 8.89276e-13 Final line search alpha, max atom move = 1 8.89276e-13 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8899 | 0.8899 | 0.8899 | 0.0 | 77.70 Neigh | 0.053772 | 0.053772 | 0.053772 | 0.0 | 4.69 Comm | 0.0355 | 0.0355 | 0.0355 | 0.0 | 3.10 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.08 Other | | 0.1651 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 192058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192058 -389.52785 -389.52785 59.757046 -72.529407 54.751633 197.04891 -389.52785 0 192100 -389.52848 -389.52848 1.6197848 -3.3188972 8.4540221 -0.27577045 -389.52848 0 192200 -389.52851 -389.52851 -1.2724283 -1.0044513 -1.5526456 -1.260188 -389.52851 0 192300 -389.52852 -389.52852 0.050184109 0.053010637 0.16931248 -0.071770787 -389.52852 0 192400 -389.52852 -389.52852 0.024984274 -0.013264144 3.9434756e-06 0.088213023 -389.52852 0 192500 -389.52852 -389.52852 0.075194188 0.054530973 0.069253814 0.10179778 -389.52852 0 192600 -389.52852 -389.52852 -6.7779358e-05 -2.9247112e-06 -0.00010793184 -9.2481521e-05 -389.52852 0 192664 -389.52852 -389.52852 -3.3456599e-06 -1.1453068e-05 -7.930692e-06 9.3467799e-06 -389.52852 0 Loop time of 0.684639 on 1 procs for 606 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 = -389.527854344 -389.528515437 -389.528515437 Force two-norm initial, final = 0.271758 3.0149e-08 Force max component initial, final = 0.233953 1.36013e-08 Final line search alpha, max atom move = 1 1.36013e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53421 | 0.53421 | 0.53421 | 0.0 | 78.03 Neigh | 0.031586 | 0.031586 | 0.031586 | 0.0 | 4.61 Comm | 0.055379 | 0.055379 | 0.055379 | 0.0 | 8.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.08 Other | | 0.06277 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 192664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192664 -389.48041 -389.48041 23.146979 -120.28001 23.578685 166.14227 -389.48041 0 192700 -389.48099 -389.48099 -0.28259298 7.5961028 11.031886 -19.475768 -389.48099 0 192800 -389.48101 -389.48101 1.232466 0.42056458 1.2233727 2.0534607 -389.48101 0 192900 -389.48101 -389.48101 -9.2407792e-06 -0.0094699766 -0.0059869907 0.015429245 -389.48101 0 193000 -389.48101 -389.48101 0.00023760982 5.6037481e-05 0.00048258372 0.00017420826 -389.48101 0 193010 -389.48101 -389.48101 -1.7816174e-05 -1.4380567e-05 -2.0033053e-05 -1.9034903e-05 -389.48101 0 Loop time of 0.209518 on 1 procs for 346 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 = -389.480414803 -389.481011436 -389.481011436 Force two-norm initial, final = 0.260812 1.12583e-07 Force max component initial, final = 0.197277 3.25131e-08 Final line search alpha, max atom move = 1 3.25131e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16914 | 0.16914 | 0.16914 | 0.0 | 80.73 Neigh | 0.011312 | 0.011312 | 0.011312 | 0.0 | 5.40 Comm | 0.0073295 | 0.0073295 | 0.0073295 | 0.0 | 3.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.15 Other | | 0.02132 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 193010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193010 -389.43096 -389.43096 4.1077685 -177.91256 17.01294 173.22293 -389.43096 0 193100 -389.43148 -389.43148 0.075816577 5.5221038 -4.5248758 -0.76977825 -389.43148 0 193200 -389.43149 -389.43149 -0.13863253 -0.16639185 -0.17569573 -0.073810017 -389.43149 0 193300 -389.43149 -389.43149 -0.19032227 -0.35594777 -0.22232212 0.0073030748 -389.43149 0 193400 -389.43149 -389.43149 -0.00070155578 0.0044819585 0.0066386326 -0.013225258 -389.43149 0 193437 -389.43149 -389.43149 0.0024506584 0.0034961481 0.0021566234 0.0016992037 -389.43149 0 Loop time of 0.533783 on 1 procs for 427 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 = -389.430964251 -389.431486743 -389.431486743 Force two-norm initial, final = 0.306345 9.0858e-06 Force max component initial, final = 0.211264 4.1525e-06 Final line search alpha, max atom move = 1 4.1525e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4462 | 0.4462 | 0.4462 | 0.0 | 83.59 Neigh | 0.011031 | 0.011031 | 0.011031 | 0.0 | 2.07 Comm | 0.021988 | 0.021988 | 0.021988 | 0.0 | 4.12 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.08 Other | | 0.05409 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 193437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193437 -389.38453 -389.38453 4.5519143 -161.52898 8.5548055 166.62992 -389.38453 0 193500 -389.38493 -389.38493 -0.87453326 -5.219562 5.0077787 -2.4118165 -389.38493 0 193600 -389.38494 -389.38494 -0.89291148 -0.57965244 -1.4337914 -0.6652906 -389.38494 0 193700 -389.38494 -389.38494 0.24492588 0.59210383 0.15853638 -0.015862573 -389.38494 0 193800 -389.38494 -389.38494 0.0056863162 0.64785911 -0.12463313 -0.50616703 -389.38494 0 193900 -389.38494 -389.38494 0.008842723 0.01964789 0.018794196 -0.011913917 -389.38494 0 194000 -389.38494 -389.38494 0.00057795604 -0.035791928 0.0058280233 0.031697773 -389.38494 0 194100 -389.38494 -389.38494 -0.0078547157 -0.0051504224 -0.00032729383 -0.018086431 -389.38494 0 194171 -389.38494 -389.38494 0.00044497984 0.0049561359 0.0042468075 -0.0078680038 -389.38494 0 Loop time of 0.460598 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384534413 -389.384939076 -389.384939076 Force two-norm initial, final = 0.284414 1.22344e-05 Force max component initial, final = 0.197872 9.34139e-06 Final line search alpha, max atom move = 1 9.34139e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38675 | 0.38675 | 0.38675 | 0.0 | 83.97 Neigh | 0.007638 | 0.007638 | 0.007638 | 0.0 | 1.66 Comm | 0.015493 | 0.015493 | 0.015493 | 0.0 | 3.36 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.15 Other | | 0.04989 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 194171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194171 -389.34489 -389.34489 66.998512 -24.160366 21.081644 204.07426 -389.34489 0 194200 -389.34532 -389.34532 -5.6916255 -7.2004394 -5.9645012 -3.9099358 -389.34532 0 194300 -389.34536 -389.34536 -2.3174351 -0.76791585 -6.2003018 0.015912206 -389.34536 0 194400 -389.34536 -389.34536 -0.47386243 -0.44676406 -0.54795148 -0.42687176 -389.34536 0 194500 -389.34536 -389.34536 -0.01556788 -0.001157889 -0.13558193 0.090036178 -389.34536 0 194600 -389.34536 -389.34536 -0.0074217309 -0.036921803 -0.012932915 0.027589525 -389.34536 0 194700 -389.34536 -389.34536 0.001076015 -0.00061768055 0.0025480931 0.0012976326 -389.34536 0 194724 -389.34536 -389.34536 0.017543327 0.01706225 0.019036777 0.016530952 -389.34536 0 Loop time of 0.673188 on 1 procs for 553 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 = -389.344888657 -389.345362155 -389.345362155 Force two-norm initial, final = 0.256038 3.62558e-05 Force max component initial, final = 0.242342 2.26105e-05 Final line search alpha, max atom move = 1 2.26105e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54308 | 0.54308 | 0.54308 | 0.0 | 80.67 Neigh | 0.036332 | 0.036332 | 0.036332 | 0.0 | 5.40 Comm | 0.02815 | 0.02815 | 0.02815 | 0.0 | 4.18 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.07 Other | | 0.06501 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 194724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194724 -389.31618 -389.31618 111.91838 94.489071 26.636736 214.62934 -389.31618 0 194800 -389.31661 -389.31661 -11.700451 -10.989725 -9.1796807 -14.931948 -389.31661 0 194900 -389.31662 -389.31662 0.041197384 0.026657006 0.13298101 -0.036045867 -389.31662 0 195000 -389.31662 -389.31662 -0.15862372 -0.24620762 -0.056692033 -0.17297151 -389.31662 0 195100 -389.31662 -389.31662 0.42970739 0.64461085 0.57152357 0.072987767 -389.31662 0 195200 -389.31662 -389.31662 -0.00030515653 -0.00027634229 0.0021431317 -0.002782259 -389.31662 0 195214 -389.31662 -389.31662 -0.0012955093 -0.00038598953 -0.0021068658 -0.0013936726 -389.31662 0 Loop time of 0.728969 on 1 procs for 490 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 = -389.316181749 -389.316624091 -389.316624091 Force two-norm initial, final = 0.288302 5.19067e-06 Force max component initial, final = 0.254903 2.50287e-06 Final line search alpha, max atom move = 1 2.50287e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55186 | 0.55186 | 0.55186 | 0.0 | 75.70 Neigh | 0.070829 | 0.070829 | 0.070829 | 0.0 | 9.72 Comm | 0.02903 | 0.02903 | 0.02903 | 0.0 | 3.98 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.07 Other | | 0.07665 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 195214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195214 -389.29703 -389.29703 86.934274 94.92366 5.5794397 160.29972 -389.29703 0 195300 -389.29724 -389.29724 1.0526121 2.5275279 0.35846815 0.27184006 -389.29724 0 195400 -389.29724 -389.29724 -0.41313726 -1.6791851 0.074929482 0.36484386 -389.29724 0 195500 -389.29724 -389.29724 -0.33171075 -0.74690986 0.99608807 -1.2443105 -389.29724 0 195600 -389.29724 -389.29724 0.0033465378 0.016754561 -0.029114699 0.022399751 -389.29724 0 195700 -389.29724 -389.29724 0.0047966093 0.0043095702 0.006248596 0.0038316618 -389.29724 0 195800 -389.29724 -389.29724 1.9346088e-06 1.2291543e-05 -4.9538777e-06 -1.5338384e-06 -389.29724 0 195900 -389.29724 -389.29724 1.3668354e-06 2.6741774e-06 -7.397225e-07 2.1660512e-06 -389.29724 0 196000 -389.29724 -389.29724 -3.1820186e-09 -9.7146637e-10 -3.966052e-08 3.1085931e-08 -389.29724 0 196100 -389.29724 -389.29724 -1.1479585e-08 -2.1591159e-08 -3.0258178e-09 -9.821779e-09 -389.29724 0 196200 -389.29724 -389.29724 -1.8508208e-08 -2.4150221e-09 -3.6395934e-08 -1.6713667e-08 -389.29724 0 196261 -389.29724 -389.29724 4.4400852e-09 7.6313642e-09 -2.2154947e-10 5.9104409e-09 -389.29724 0 Loop time of 1.24829 on 1 procs for 1047 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 = -389.297033895 -389.297241641 -389.297241641 Force two-norm initial, final = 0.225329 1.23351e-11 Force max component initial, final = 0.190408 9.06484e-12 Final line search alpha, max atom move = 1 9.06484e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 83.92 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 1.63 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 3.16 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.08 Other | | 0.1397 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 196261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196261 -389.28548 -389.28548 47.771459 36.979068 -6.1532096 112.48852 -389.28548 0 196300 -389.28554 -389.28554 3.0603475 1.0011147 4.6671702 3.5127576 -389.28554 0 196400 -389.28555 -389.28555 1.0766488 -0.091830738 1.2474896 2.0742875 -389.28555 0 196500 -389.28555 -389.28555 0.54127924 1.125403 0.5349703 -0.03653561 -389.28555 0 196600 -389.28555 -389.28555 0.6720429 0.60462283 0.377077 1.0344289 -389.28555 0 196700 -389.28555 -389.28555 0.012893058 0.041851715 -9.7440032e-05 -0.0030751017 -389.28555 0 196800 -389.28555 -389.28555 -0.00073328114 0.016782986 0.00040583021 -0.019388659 -389.28555 0 196900 -389.28555 -389.28555 0.0029871995 0.0043696729 0.0017030293 0.0028888963 -389.28555 0 197000 -389.28555 -389.28555 1.3559768e-06 4.359266e-06 8.6034242e-06 -8.8947598e-06 -389.28555 0 197100 -389.28555 -389.28555 -2.0044589e-06 -3.1924929e-06 -3.4932211e-06 6.7233713e-07 -389.28555 0 197152 -389.28555 -389.28555 3.8329129e-09 3.097645e-09 3.9228797e-09 4.4782139e-09 -389.28555 0 Loop time of 0.684526 on 1 procs for 891 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 = -389.285478891 -389.285550489 -389.285550489 Force two-norm initial, final = 0.142122 1.00403e-11 Force max component initial, final = 0.133632 5.31972e-12 Final line search alpha, max atom move = 1 5.31972e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55977 | 0.55977 | 0.55977 | 0.0 | 81.78 Neigh | 0.0091166 | 0.0091166 | 0.0091166 | 0.0 | 1.33 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 2.77 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.12 Other | | 0.09563 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 197152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197152 -389.27754 -389.27754 -13.083202 -94.552824 -19.714491 75.01771 -389.27754 0 197200 -389.27758 -389.27758 -1.4711549 -1.412575 -1.8899972 -1.1108927 -389.27758 0 197300 -389.27758 -389.27758 -0.12608678 -0.10452066 -0.094168448 -0.17957124 -389.27758 0 197400 -389.27758 -389.27758 -0.0002701788 -0.0041759228 0.0020755395 0.0012898468 -389.27758 0 197479 -389.27758 -389.27758 4.8753982e-05 -0.00033769885 0.00033903161 0.00014492919 -389.27758 0 Loop time of 0.205139 on 1 procs for 327 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 = -389.277543509 -389.277583795 -389.277583795 Force two-norm initial, final = 0.145917 7.97216e-07 Force max component initial, final = 0.112332 4.02784e-07 Final line search alpha, max atom move = 1 4.02784e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16976 | 0.16976 | 0.16976 | 0.0 | 82.75 Neigh | 0.0059972 | 0.0059972 | 0.0059972 | 0.0 | 2.92 Comm | 0.0070565 | 0.0070565 | 0.0070565 | 0.0 | 3.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.15 Other | | 0.02197 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 197479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197479 -389.27853 -389.27853 0.57439144 -49.082751 -18.403051 69.208976 -389.27853 0 197500 -389.27858 -389.27858 -17.482479 -23.257524 -14.677308 -14.512606 -389.27858 0 197600 -389.27859 -389.27859 -0.4292647 -0.32437122 -0.679171 -0.28425189 -389.27859 0 197700 -389.27859 -389.27859 -0.20553976 -0.39542801 0.069406901 -0.29059818 -389.27859 0 197800 -389.27859 -389.27859 -0.21599479 -0.58427604 -0.0188265 -0.044881832 -389.27859 0 197900 -389.27859 -389.27859 -0.00018361098 -0.0028704461 -0.0050540842 0.0073736973 -389.27859 0 198000 -389.27859 -389.27859 -4.5933082e-05 0.00040236639 0.00053044767 -0.0010706133 -389.27859 0 198100 -389.27859 -389.27859 -7.3368238e-05 -7.7866049e-05 -7.1254429e-05 -7.0984235e-05 -389.27859 0 198200 -389.27859 -389.27859 -6.9015963e-09 5.5874253e-08 1.3458161e-08 -9.0037203e-08 -389.27859 0 198300 -389.27859 -389.27859 -2.9491436e-09 -6.0732831e-09 -2.2350272e-09 -5.3912055e-10 -389.27859 0 198395 -389.27859 -389.27859 -2.6682004e-10 -9.3262219e-10 2.1762236e-11 1.1039983e-10 -389.27859 0 Loop time of 0.9612 on 1 procs for 916 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 = -389.278528451 -389.278588645 -389.278588645 Force two-norm initial, final = 0.106657 1.7391e-12 Force max component initial, final = 0.0822221 1.10807e-12 Final line search alpha, max atom move = 1 1.10807e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82361 | 0.82361 | 0.82361 | 0.0 | 85.69 Neigh | 0.0042262 | 0.0042262 | 0.0042262 | 0.0 | 0.44 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 3.60 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.09772 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 198395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198395 -389.2896 -389.2896 -37.956673 -109.71342 -37.271487 33.11489 -389.2896 0 198400 -389.28974 -389.28974 -58.431424 -28.380383 -87.837946 -59.075944 -389.28974 0 198500 -389.28975 -389.28975 -0.27685249 -0.1956492 -0.31049618 -0.32441208 -389.28975 0 198600 -389.28975 -389.28975 -0.060006301 0.029153061 -0.0085990527 -0.20057291 -389.28975 0 198700 -389.28975 -389.28975 0.0088488281 0.0096667054 0.011681566 0.0051982126 -389.28975 0 198784 -389.28975 -389.28975 3.5169391e-05 0.00013174102 -1.1723299e-06 -2.5060512e-05 -389.28975 0 Loop time of 0.485813 on 1 procs for 389 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 = -389.289600735 -389.289748796 -389.289748796 Force two-norm initial, final = 0.151476 2.46184e-06 Force max component initial, final = 0.130343 5.80669e-07 Final line search alpha, max atom move = 1 5.80669e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41936 | 0.41936 | 0.41936 | 0.0 | 86.32 Neigh | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.49 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 4.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.07 Other | | 0.04156 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 198784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198784 -389.31129 -389.31129 42.671589 65.314677 -17.49431 80.194401 -389.31129 0 198800 -389.3114 -389.3114 -23.919244 -25.109319 -21.502681 -25.145731 -389.3114 0 198900 -389.31142 -389.31142 -0.17157056 -0.26324662 -0.27987691 0.028411848 -389.31142 0 199000 -389.31142 -389.31142 -0.0066407778 0.15921806 -0.053204636 -0.12593576 -389.31142 0 199100 -389.31142 -389.31142 0.0059696554 0.0016785047 -0.050438474 0.066668936 -389.31142 0 199200 -389.31142 -389.31142 -0.00029189411 0.0021174531 0.00278557 -0.0057787055 -389.31142 0 199300 -389.31142 -389.31142 0.00036431216 0.0003573589 0.00036078493 0.00037479265 -389.31142 0 199400 -389.31142 -389.31142 -3.5667664e-06 -3.8865752e-06 -4.4448986e-06 -2.3688254e-06 -389.31142 0 199500 -389.31142 -389.31142 -8.3751931e-10 -7.6323433e-09 3.5133794e-08 -3.0014009e-08 -389.31142 0 199600 -389.31142 -389.31142 -7.3328253e-10 -1.7339235e-09 -1.0621508e-09 5.9622672e-10 -389.31142 0 199700 -389.31142 -389.31142 5.389611e-11 -2.02478e-09 -8.0430566e-09 1.0229525e-08 -389.31142 0 199716 -389.31142 -389.31142 7.4056754e-09 7.3518976e-09 5.4486726e-09 9.4164561e-09 -389.31142 0 Loop time of 1.05608 on 1 procs for 932 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 = -389.311287318 -389.311416389 -389.311416389 Force two-norm initial, final = 0.132202 1.72847e-11 Force max component initial, final = 0.0952697 1.11863e-11 Final line search alpha, max atom move = 1 1.11863e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87212 | 0.87212 | 0.87212 | 0.0 | 82.58 Neigh | 0.0058813 | 0.0058813 | 0.0058813 | 0.0 | 0.56 Comm | 0.048204 | 0.048204 | 0.048204 | 0.0 | 4.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.1288 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 199716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199716 -389.34014 -389.34014 96.613324 162.76459 -4.5436733 131.61906 -389.34014 0 199800 -389.34031 -389.34031 1.2055502 1.2364731 1.2311845 1.1489931 -389.34031 0 199900 -389.34031 -389.34031 -0.74752513 -1.0593416 -0.4651683 -0.71806548 -389.34031 0 200000 -389.34031 -389.34031 -0.4021857 -0.50485329 -0.69459523 -0.0071085681 -389.34031 0 200100 -389.34031 -389.34031 -0.016643763 0.15093825 -0.18884135 -0.012028193 -389.34031 0 200173 -389.34031 -389.34031 -0.0042647488 -0.003924739 -0.0051275402 -0.0037419671 -389.34031 0 Loop time of 0.297135 on 1 procs for 457 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 = -389.340142193 -389.340312994 -389.340312994 Force two-norm initial, final = 0.252198 8.95367e-06 Force max component initial, final = 0.193373 6.09329e-06 Final line search alpha, max atom move = 1 6.09329e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24611 | 0.24611 | 0.24611 | 0.0 | 82.83 Neigh | 0.0084338 | 0.0084338 | 0.0084338 | 0.0 | 2.84 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 3.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.15 Other | | 0.03186 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 200173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200173 -389.37214 -389.37214 111.01178 150.18729 4.2556799 178.59236 -389.37214 0 200200 -389.37235 -389.37235 9.4408556 15.171919 9.6774217 3.4732261 -389.37235 0 200300 -389.37241 -389.37241 -7.8618788 -6.5959349 -8.7695336 -8.2201678 -389.37241 0 200400 -389.37241 -389.37241 -0.36408883 -0.18408841 -0.43542894 -0.47274913 -389.37241 0 200500 -389.37241 -389.37241 -0.11701703 -0.11161435 -0.20618137 -0.033255376 -389.37241 0 200600 -389.37241 -389.37241 -0.0004574574 0.031445007 -0.020597434 -0.012219945 -389.37241 0 200700 -389.37241 -389.37241 3.7746631e-05 0.00025194424 0.00046697431 -0.00060567866 -389.37241 0 200796 -389.37241 -389.37241 2.2216366e-07 8.4113866e-06 3.0222283e-06 -1.0767124e-05 -389.37241 0 Loop time of 0.699872 on 1 procs for 623 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 = -389.372135053 -389.372412121 -389.372412121 Force two-norm initial, final = 0.281344 3.18009e-08 Force max component initial, final = 0.212206 1.27934e-08 Final line search alpha, max atom move = 1 1.27934e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59559 | 0.59559 | 0.59559 | 0.0 | 85.10 Neigh | 0.012017 | 0.012017 | 0.012017 | 0.0 | 1.72 Comm | 0.013591 | 0.013591 | 0.013591 | 0.0 | 1.94 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.07795 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 200796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200796 -389.40318 -389.40318 -49.894597 7.6699978 -16.289203 -141.06459 -389.40318 0 200800 -389.40329 -389.40329 -241.16161 -300.31116 -281.60736 -141.56631 -389.40329 0 200900 -389.40362 -389.40362 1.4611431 2.3413995 0.77356527 1.2684645 -389.40362 0 201000 -389.40362 -389.40362 0.05529622 0.0030527041 0.22131207 -0.058476112 -389.40362 0 201100 -389.40362 -389.40362 0.10727837 -0.054007599 0.20037251 0.17547021 -389.40362 0 201200 -389.40362 -389.40362 2.2431101e-05 0.0046391995 -0.014530594 0.0099586881 -389.40362 0 201300 -389.40362 -389.40362 2.6653256e-05 6.9919341e-05 0.00012793002 -0.00011788959 -389.40362 0 201400 -389.40362 -389.40362 1.162405e-06 -1.276916e-05 1.0317893e-05 5.9384814e-06 -389.40362 0 201500 -389.40362 -389.40362 -4.0939795e-08 2.2186121e-06 -1.0813642e-06 -1.2600673e-06 -389.40362 0 201600 -389.40362 -389.40362 -4.6764086e-08 -4.1719416e-08 -4.8004898e-08 -5.0567946e-08 -389.40362 0 201700 -389.40362 -389.40362 -2.1289041e-08 -3.0888779e-08 -5.2060515e-09 -2.7772294e-08 -389.40362 0 201725 -389.40362 -389.40362 -1.5572666e-09 -9.2520133e-10 -1.5296143e-09 -2.2169842e-09 -389.40362 0 Loop time of 0.930664 on 1 procs for 929 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 = -389.403181878 -389.403622077 -389.403622077 Force two-norm initial, final = 0.17942 4.71394e-12 Force max component initial, final = 0.167644 2.63497e-12 Final line search alpha, max atom move = 1 2.63497e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7125 | 0.7125 | 0.7125 | 0.0 | 76.56 Neigh | 0.061718 | 0.061718 | 0.061718 | 0.0 | 6.63 Comm | 0.054832 | 0.054832 | 0.054832 | 0.0 | 5.89 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.1005 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 85 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 : 201725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201725 -389.42951 -389.42951 -75.825096 -34.316672 -14.285443 -178.87317 -389.42951 0 201800 -389.42996 -389.42996 -0.57237171 -1.6983706 0.58419403 -0.60293856 -389.42996 0 201900 -389.42998 -389.42998 -0.36113569 -0.024698829 -0.78979832 -0.26890992 -389.42998 0 202000 -389.42998 -389.42998 -0.12425147 -0.13002386 -0.1478709 -0.094859644 -389.42998 0 202100 -389.42998 -389.42998 0.13376134 0.012285984 0.34274777 0.046250264 -389.42998 0 202200 -389.42998 -389.42998 0.0022051451 -0.018996504 -0.001086015 0.026697955 -389.42998 0 202300 -389.42998 -389.42998 -0.0045253562 -0.0071153566 -0.0068328081 0.00037209621 -389.42998 0 202378 -389.42998 -389.42998 0.00039062581 -0.0073174759 0.0054234092 0.0030659441 -389.42998 0 Loop time of 0.673401 on 1 procs for 653 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 = -389.429514637 -389.429975707 -389.429975707 Force two-norm initial, final = 0.223231 1.15882e-05 Force max component initial, final = 0.21255 8.69353e-06 Final line search alpha, max atom move = 1 8.69353e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53576 | 0.53576 | 0.53576 | 0.0 | 79.56 Neigh | 0.010731 | 0.010731 | 0.010731 | 0.0 | 1.59 Comm | 0.060318 | 0.060318 | 0.060318 | 0.0 | 8.96 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.06578 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 202378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202378 -389.44464 -389.44464 -18.85263 -12.701076 -18.621957 -25.234856 -389.44464 0 202400 -389.44469 -389.44469 2.1230388 -5.8073297 6.8022454 5.3742005 -389.44469 0 202500 -389.44469 -389.44469 1.0542092 -0.034157309 1.9135359 1.2832491 -389.44469 0 202600 -389.44469 -389.44469 0.51316251 1.0893686 0.4558741 -0.0057551836 -389.44469 0 202700 -389.44469 -389.44469 0.33187776 0.25456746 0.42390029 0.31716551 -389.44469 0 202800 -389.44469 -389.44469 -0.083696525 -0.12123562 -0.071662592 -0.058191364 -389.44469 0 202900 -389.44469 -389.44469 -0.068309392 -0.095609901 -0.0034706819 -0.10584759 -389.44469 0 203000 -389.44469 -389.44469 -0.043055546 -0.079108098 -0.080233326 0.030174785 -389.44469 0 203049 -389.44469 -389.44469 0.027762251 -0.0028635672 0.087684137 -0.0015338173 -389.44469 0 Loop time of 0.463572 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444640801 -389.444690035 -389.444690035 Force two-norm initial, final = 0.04667 0.000107514 Force max component initial, final = 0.0299812 0.000104173 Final line search alpha, max atom move = 1 0.000104173 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39098 | 0.39098 | 0.39098 | 0.0 | 84.34 Neigh | 0.0040605 | 0.0040605 | 0.0040605 | 0.0 | 0.88 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 3.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.15 Other | | 0.05213 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 9 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 : 203049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203049 -389.44288 -389.44288 -59.85593 -50.881429 -44.452334 -84.234027 -389.44288 0 203100 -389.44297 -389.44297 -4.2600584 -2.7365683 -5.1798721 -4.8637349 -389.44297 0 203200 -389.44297 -389.44297 0.20490565 0.4343509 0.22160551 -0.041239447 -389.44297 0 203300 -389.44297 -389.44297 0.071479785 0.24863057 -0.29525441 0.26106319 -389.44297 0 203400 -389.44297 -389.44297 -0.040955531 -0.049079562 0.019047718 -0.092834749 -389.44297 0 203500 -389.44297 -389.44297 0.010525694 0.010186339 0.0092059607 0.012184781 -389.44297 0 203600 -389.44297 -389.44297 0.00011300227 -5.5564447e-05 -3.0250933e-05 0.00042482218 -389.44297 0 203700 -389.44297 -389.44297 4.3697818e-05 7.0475976e-05 2.2437332e-05 3.8180144e-05 -389.44297 0 203800 -389.44297 -389.44297 -3.9545639e-05 -3.9913349e-05 -3.9812345e-05 -3.8911222e-05 -389.44297 0 203814 -389.44297 -389.44297 3.7619086e-05 1.8709213e-05 2.387174e-05 7.0276303e-05 -389.44297 0 Loop time of 1.09384 on 1 procs for 765 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 = -389.442877246 -389.442973273 -389.442973273 Force two-norm initial, final = 0.129275 9.12812e-08 Force max component initial, final = 0.100073 8.34914e-08 Final line search alpha, max atom move = 1 8.34914e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88191 | 0.88191 | 0.88191 | 0.0 | 80.63 Neigh | 0.012152 | 0.012152 | 0.012152 | 0.0 | 1.11 Comm | 0.039654 | 0.039654 | 0.039654 | 0.0 | 3.63 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.1591 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 203814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203814 -389.41975 -389.41975 -148.54429 -153.7562 -54.796856 -237.07982 -389.41975 0 203900 -389.42004 -389.42004 -0.72221319 0.7722603 -0.30574116 -2.6331587 -389.42004 0 204000 -389.42004 -389.42004 -0.022837594 -0.0464021 0.03564762 -0.057758304 -389.42004 0 204100 -389.42004 -389.42004 0.12840201 0.06989505 0.065932421 0.24937856 -389.42004 0 204200 -389.42004 -389.42004 0.017893071 0.070397255 -0.096883229 0.080165187 -389.42004 0 204300 -389.42004 -389.42004 0.00058685414 0.0070356604 0.00089440626 -0.0061695042 -389.42004 0 204400 -389.42004 -389.42004 1.6492099e-05 0.00011641775 -0.00017728625 0.00011034479 -389.42004 0 204500 -389.42004 -389.42004 1.0863349e-06 4.299986e-06 -2.7399125e-06 1.6989311e-06 -389.42004 0 204600 -389.42004 -389.42004 -3.5623828e-08 -7.6712431e-08 -3.9285481e-08 9.1264262e-09 -389.42004 0 204699 -389.42004 -389.42004 -1.0529619e-08 -7.3502587e-09 -1.1377238e-08 -1.286136e-08 -389.42004 0 Loop time of 0.767638 on 1 procs for 885 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 = -389.419747338 -389.42004417 -389.42004417 Force two-norm initial, final = 0.343155 2.57174e-11 Force max component initial, final = 0.281628 1.52781e-11 Final line search alpha, max atom move = 1 1.52781e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6228 | 0.6228 | 0.6228 | 0.0 | 81.13 Neigh | 0.039223 | 0.039223 | 0.039223 | 0.0 | 5.11 Comm | 0.024418 | 0.024418 | 0.024418 | 0.0 | 3.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.12 Other | | 0.08005 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 60 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 : 204699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204699 -389.36653 -389.36653 23.21801 -40.238613 -20.4392 130.33184 -389.36653 0 204700 -389.36656 -389.36656 -81.587322 -57.630857 -60.901116 -126.22999 -389.36656 0 204800 -389.36747 -389.36747 0.012301459 -0.29707554 0.22948288 0.10449703 -389.36747 0 204900 -389.36747 -389.36747 -0.22358863 -0.23826176 -0.19778292 -0.23472121 -389.36747 0 205000 -389.36747 -389.36747 -0.00044190799 -0.0017067042 0.00014577363 0.00023520661 -389.36747 0 205100 -389.36747 -389.36747 2.5947717e-06 -1.6900151e-07 -9.4015711e-06 1.7354888e-05 -389.36747 0 205200 -389.36747 -389.36747 -9.7775644e-09 2.5794717e-08 -2.8062701e-08 -2.7064709e-08 -389.36747 0 205228 -389.36747 -389.36747 1.8476896e-07 2.4132079e-07 1.4126205e-07 1.7172406e-07 -389.36747 0 Loop time of 0.739188 on 1 procs for 529 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 = -389.366529951 -389.367467134 -389.367467134 Force two-norm initial, final = 0.204554 3.9045e-10 Force max component initial, final = 0.154789 2.86651e-10 Final line search alpha, max atom move = 1 2.86651e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64516 | 0.64516 | 0.64516 | 0.0 | 87.28 Neigh | 0.0083356 | 0.0083356 | 0.0083356 | 0.0 | 1.13 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 3.55 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05868 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 205228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205228 -389.28427 -389.28427 180.8377 80.506924 24.71371 437.29245 -389.28427 0 205300 -389.28768 -389.28768 1.6966241 0.44959234 2.152496 2.487784 -389.28768 0 205400 -389.28771 -389.28771 -0.78655807 -0.58600714 -1.4841023 -0.28956473 -389.28771 0 205500 -389.28771 -389.28771 -0.036761659 0.22928049 -0.069414543 -0.27015092 -389.28771 0 205600 -389.28771 -389.28771 -0.027232866 -0.1468231 0.19377254 -0.12864803 -389.28771 0 205700 -389.28771 -389.28771 -0.0022770138 -0.0021770707 -0.0024745384 -0.0021794325 -389.28771 0 205800 -389.28771 -389.28771 -4.2505012e-05 -5.184725e-05 -4.0817697e-05 -3.4850088e-05 -389.28771 0 205900 -389.28771 -389.28771 -1.5788153e-06 -1.4489697e-06 -2.3521771e-06 -9.3529927e-07 -389.28771 0 206000 -389.28771 -389.28771 -1.427713e-08 -3.4367617e-08 1.7823133e-08 -2.6286906e-08 -389.28771 0 206042 -389.28771 -389.28771 3.0773579e-09 2.1857544e-09 2.8855945e-09 4.1607247e-09 -389.28771 0 Loop time of 0.743315 on 1 procs for 814 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 = -389.284269517 -389.287712358 -389.287712358 Force two-norm initial, final = 0.573667 1.05004e-11 Force max component initial, final = 0.519373 4.94124e-12 Final line search alpha, max atom move = 1 4.94124e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62365 | 0.62365 | 0.62365 | 0.0 | 83.90 Neigh | 0.038232 | 0.038232 | 0.038232 | 0.0 | 5.14 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.64 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.11 Other | | 0.06082 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 206042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206042 -389.18316 -389.18316 331.05175 211.27654 92.802761 689.07595 -389.18316 0 206100 -389.18968 -389.18968 -8.4424168 -3.684173 -5.1540416 -16.489036 -389.18968 0 206200 -389.18986 -389.18986 2.8136831 4.5421306 2.6006997 1.2982192 -389.18986 0 206300 -389.18986 -389.18986 -0.23350913 -0.023973641 -0.12142126 -0.5551325 -389.18986 0 206400 -389.18986 -389.18986 0.17139405 0.21564991 0.21445498 0.084077269 -389.18986 0 206500 -389.18986 -389.18986 -0.0032971128 -0.0034896333 -0.0028338996 -0.0035678056 -389.18986 0 206600 -389.18986 -389.18986 9.9703488e-06 -3.2876989e-05 0.00024500652 -0.00018221848 -389.18986 0 206659 -389.18986 -389.18986 -0.0002327802 -0.00029171539 -0.0001626427 -0.00024398251 -389.18986 0 Loop time of 0.449768 on 1 procs for 617 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 = -389.183156223 -389.189859112 -389.189859112 Force two-norm initial, final = 0.914123 4.91755e-07 Force max component initial, final = 0.81862 3.46763e-07 Final line search alpha, max atom move = 1 3.46763e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34299 | 0.34299 | 0.34299 | 0.0 | 76.26 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 6.55 Comm | 0.031278 | 0.031278 | 0.031278 | 0.0 | 6.95 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.14 Other | | 0.04529 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 88 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 : 206659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206659 -389.07246 -389.07246 318.35512 119.44864 53.757103 781.85963 -389.07246 0 206700 -389.08017 -389.08017 -10.000399 4.8865128 5.1886707 -40.076381 -389.08017 0 206800 -389.08055 -389.08055 -0.71456824 -4.9360914 -0.80156734 3.593954 -389.08055 0 206900 -389.08057 -389.08057 -0.17678475 0.051603975 -0.5891188 0.0071605644 -389.08057 0 207000 -389.08057 -389.08057 -0.16172495 -0.119095 -0.35813333 -0.0079465102 -389.08057 0 207100 -389.08057 -389.08057 -0.0070666492 -0.0068947766 -0.001097988 -0.013207183 -389.08057 0 207200 -389.08057 -389.08057 0.00047535704 -0.029501329 -0.012039084 0.042966484 -389.08057 0 207300 -389.08057 -389.08057 0.044106076 0.053494832 0.015245748 0.063577646 -389.08057 0 207400 -389.08057 -389.08057 0.00047779515 0.00047949223 0.00071604195 0.00023785125 -389.08057 0 207500 -389.08057 -389.08057 4.1810066e-06 1.1772203e-06 -4.5045455e-06 1.5870345e-05 -389.08057 0 207599 -389.08057 -389.08057 2.5416259e-06 2.6349186e-06 2.2608705e-06 2.7290888e-06 -389.08057 0 Loop time of 0.916829 on 1 procs for 940 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 = -389.072460149 -389.080567172 -389.080567172 Force two-norm initial, final = 0.995046 5.33476e-09 Force max component initial, final = 0.929276 3.24305e-09 Final line search alpha, max atom move = 1 3.24305e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66817 | 0.66817 | 0.66817 | 0.0 | 72.88 Neigh | 0.10317 | 0.10317 | 0.10317 | 0.0 | 11.25 Comm | 0.053519 | 0.053519 | 0.053519 | 0.0 | 5.84 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.11 Other | | 0.09081 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 97 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 : 207599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207599 -388.95715 -388.95715 423.93183 228.85146 134.53946 908.40457 -388.95715 0 207600 -388.95754 -388.95754 -257.19146 -376.39354 -409.36387 14.183023 -388.95754 0 207700 -388.96797 -388.96797 0.10548117 -3.5735876 0.33289959 3.5571315 -388.96797 0 207800 -388.96805 -388.96805 0.073906377 1.2690314 -1.4537671 0.40645483 -388.96805 0 207900 -388.96805 -388.96805 0.72830171 0.7808335 -0.22259748 1.6266691 -388.96805 0 208000 -388.96805 -388.96805 0.097179068 0.16188152 0.22988238 -0.10022669 -388.96805 0 208100 -388.96805 -388.96805 0.1780771 0.271458 0.22130432 0.041468995 -388.96805 0 208200 -388.96805 -388.96805 0.080847094 0.12647419 0.069518398 0.046548691 -388.96805 0 208300 -388.96805 -388.96805 0.30523683 0.063365724 0.58490369 0.26744108 -388.96805 0 208400 -388.96805 -388.96805 0.00018489295 0.027787631 0.010265386 -0.037498338 -388.96805 0 208427 -388.96805 -388.96805 -0.0267163 -0.031790886 -0.037501287 -0.010856727 -388.96805 0 Loop time of 0.774527 on 1 procs for 828 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957151837 -388.968052816 -388.968052816 Force two-norm initial, final = 1.17772 8.51085e-05 Force max component initial, final = 1.08023 4.46216e-05 Final line search alpha, max atom move = 1 4.46216e-05 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63003 | 0.63003 | 0.63003 | 0.0 | 81.34 Neigh | 0.055506 | 0.055506 | 0.055506 | 0.0 | 7.17 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 2.79 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.12 Other | | 0.06619 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 208427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208427 -388.85135 -388.85135 492.67422 375.08992 205.18873 897.744 -388.85135 0 208500 -388.8625 -388.8625 -0.90177573 0.64503963 -3.6896942 0.33932738 -388.8625 0 208600 -388.86266 -388.86266 -13.126826 -15.361767 -11.757192 -12.261518 -388.86266 0 208700 -388.86266 -388.86266 -1.1370625 -1.2117459 -1.2249828 -0.97445893 -388.86266 0 208800 -388.86266 -388.86266 0.02411916 0.15801079 0.061318161 -0.14697147 -388.86266 0 208900 -388.86266 -388.86266 0.034190016 0.027065564 0.040518761 0.034985724 -388.86266 0 209000 -388.86266 -388.86266 -0.00043356206 0.0037511609 0.0032409652 -0.0082928123 -388.86266 0 209100 -388.86266 -388.86266 -0.0023035106 -0.0020097698 -0.004374498 -0.00052626393 -388.86266 0 209200 -388.86266 -388.86266 -3.2135554e-06 -3.3347481e-05 2.372875e-05 -2.1935451e-08 -388.86266 0 209300 -388.86266 -388.86266 -1.4719011e-07 3.25206e-07 -9.6833163e-07 2.0155529e-07 -388.86266 0 209376 -388.86266 -388.86266 2.4708494e-09 6.2011935e-09 3.2778925e-09 -2.0665377e-09 -388.86266 0 Loop time of 1.08564 on 1 procs for 949 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 = -388.851349163 -388.862663036 -388.862663036 Force two-norm initial, final = 1.23419 1.02943e-11 Force max component initial, final = 1.06834 7.38546e-12 Final line search alpha, max atom move = 1 7.38546e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84004 | 0.84004 | 0.84004 | 0.0 | 77.38 Neigh | 0.046982 | 0.046982 | 0.046982 | 0.0 | 4.33 Comm | 0.080584 | 0.080584 | 0.080584 | 0.0 | 7.42 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.09 Other | | 0.1169 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 85 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 : 209376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209376 -388.7619 -388.7619 442.82043 300.53586 193.04604 834.8794 -388.7619 0 209400 -388.7714 -388.7714 -37.454739 127.69872 -139.69159 -100.37135 -388.7714 0 209500 -388.77272 -388.77272 -9.0833389 -1.8453899 1.4880248 -26.892651 -388.77272 0 209600 -388.77276 -388.77276 -0.83532731 -1.4411134 0.74745504 -1.8123236 -388.77276 0 209700 -388.77276 -388.77276 -0.32432507 -0.49597841 -0.20598949 -0.27100732 -388.77276 0 209800 -388.77276 -388.77276 0.012106777 0.021992225 -0.0062359025 0.02056401 -388.77276 0 209900 -388.77276 -388.77276 2.0605492e-05 2.0315688e-05 -2.9398037e-05 7.0898826e-05 -388.77276 0 210000 -388.77276 -388.77276 1.9533106e-05 1.8380482e-05 2.3599557e-05 1.661928e-05 -388.77276 0 210100 -388.77276 -388.77276 -5.5426435e-08 1.7130931e-07 -2.5318466e-07 -8.4403956e-08 -388.77276 0 210200 -388.77276 -388.77276 -7.7818297e-10 3.4263398e-09 -4.8657092e-09 -8.9517948e-10 -388.77276 0 210286 -388.77276 -388.77276 2.6323207e-09 8.4274351e-09 7.9817706e-09 -8.5122437e-09 -388.77276 0 Loop time of 0.750996 on 1 procs for 910 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 = -388.761897211 -388.772759934 -388.772759934 Force two-norm initial, final = 1.12612 1.80905e-11 Force max component initial, final = 0.994378 1.01386e-11 Final line search alpha, max atom move = 1 1.01386e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60531 | 0.60531 | 0.60531 | 0.0 | 80.60 Neigh | 0.045288 | 0.045288 | 0.045288 | 0.0 | 6.03 Comm | 0.024829 | 0.024829 | 0.024829 | 0.0 | 3.31 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.13 Other | | 0.07445 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 107 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 : 210286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210286 -388.68931 -388.68931 379.25748 319.66408 109.8822 708.22617 -388.68931 0 210300 -388.69641 -388.69641 -59.958881 -297.54701 32.137136 85.533233 -388.69641 0 210400 -388.69953 -388.69953 5.8158451 6.6101899 6.4225948 4.4147507 -388.69953 0 210500 -388.69956 -388.69956 -0.35667216 -0.04101725 -0.27147346 -0.75752576 -388.69956 0 210600 -388.69956 -388.69956 0.10855268 -0.11612232 0.26942635 0.17235401 -388.69956 0 210700 -388.69956 -388.69956 0.31816501 0.17453852 0.45600809 0.32394842 -388.69956 0 210800 -388.69956 -388.69956 0.0047333662 0.0069593135 -0.0073938619 0.014634647 -388.69956 0 210900 -388.69956 -388.69956 0.015212057 -0.0091134753 0.022751393 0.031998254 -388.69956 0 211000 -388.69956 -388.69956 -0.18753586 -0.23774431 -0.1907029 -0.13416037 -388.69956 0 211077 -388.69956 -388.69956 -5.1102177e-05 4.9922328e-05 1.8462366e-05 -0.00022169122 -388.69956 0 Loop time of 0.948319 on 1 procs for 791 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 = -388.689309322 -388.699563039 -388.699563039 Force two-norm initial, final = 0.972649 2.67201e-06 Force max component initial, final = 0.844257 6.65258e-07 Final line search alpha, max atom move = 1 6.65258e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75639 | 0.75639 | 0.75639 | 0.0 | 79.76 Neigh | 0.070914 | 0.070914 | 0.070914 | 0.0 | 7.48 Comm | 0.036517 | 0.036517 | 0.036517 | 0.0 | 3.85 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.09 Other | | 0.08354 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211077 -388.63816 -388.63816 314.59441 314.59185 100.85912 528.33227 -388.63816 0 211100 -388.64545 -388.64545 43.010941 90.529826 71.758627 -33.255631 -388.64545 0 211200 -388.64889 -388.64889 -66.684942 -83.419413 -58.743664 -57.891749 -388.64889 0 211300 -388.64922 -388.64922 -1.5661879 -2.0951379 1.9812032 -4.584629 -388.64922 0 211400 -388.64923 -388.64923 -1.7241544 -4.151569 -0.38138456 -0.63950951 -388.64923 0 211500 -388.64923 -388.64923 0.35406483 0.85930882 -0.050836217 0.25372188 -388.64923 0 211600 -388.64923 -388.64923 0.21463375 0.92091157 -0.28365861 0.0066482851 -388.64923 0 211700 -388.64923 -388.64923 0.18475316 -0.34647177 0.77414298 0.12658829 -388.64923 0 211800 -388.64923 -388.64923 0.097519259 0.26189815 0.020557471 0.010102154 -388.64923 0 211849 -388.64923 -388.64923 -0.0010585937 -0.075596482 0.062590312 0.0098303882 -388.64923 0 Loop time of 0.78921 on 1 procs for 772 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 = -388.638162807 -388.649234691 -388.649234691 Force two-norm initial, final = 0.774018 0.000119979 Force max component initial, final = 0.630436 9.03138e-05 Final line search alpha, max atom move = 1 9.03138e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59794 | 0.59794 | 0.59794 | 0.0 | 75.76 Neigh | 0.066634 | 0.066634 | 0.066634 | 0.0 | 8.44 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 4.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.08481 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 173 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211849 -388.61001 -388.61001 266.6925 300.97411 69.995368 429.10803 -388.61001 0 211900 -388.6159 -388.6159 35.994397 44.767222 25.883053 37.332915 -388.6159 0 212000 -388.61707 -388.61707 -10.552865 12.166807 -11.987774 -31.837626 -388.61707 0 212100 -388.61712 -388.61712 1.5501253 1.3730672 1.5846289 1.6926798 -388.61712 0 212200 -388.61713 -388.61713 0.15321974 0.12735241 0.13017722 0.20212957 -388.61713 0 212300 -388.61713 -388.61713 -0.0077203889 -0.0041147902 -0.011442698 -0.0076036787 -388.61713 0 212344 -388.61713 -388.61713 -0.017298296 -0.011296369 -0.026534086 -0.014064432 -388.61713 0 Loop time of 0.442885 on 1 procs for 495 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 = -388.610010006 -388.617126948 -388.617126948 Force two-norm initial, final = 0.65402 4.34583e-05 Force max component initial, final = 0.512636 3.17385e-05 Final line search alpha, max atom move = 1 3.17385e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32937 | 0.32937 | 0.32937 | 0.0 | 74.37 Neigh | 0.058876 | 0.058876 | 0.058876 | 0.0 | 13.29 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 3.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.03832 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212344 -388.59723 -388.59723 336.69182 428.80988 90.417273 490.8483 -388.59723 0 212400 -388.61157 -388.61157 278.921 -207.24224 641.92101 402.08424 -388.61157 0 212500 -388.6156 -388.6156 -20.550177 -43.934435 3.1988172 -20.914914 -388.6156 0 212600 -388.61622 -388.61622 -20.13984 -39.581914 -17.396998 -3.4406069 -388.61622 0 212700 -388.61624 -388.61624 1.0705825 1.0842367 1.0225274 1.1049835 -388.61624 0 212800 -388.61625 -388.61625 0.77102439 1.8167661 0.26810921 0.22819792 -388.61625 0 212900 -388.61625 -388.61625 1.3428473 0.080887441 0.75328031 3.1943742 -388.61625 0 213000 -388.61625 -388.61625 0.26359969 0.94037029 0.42051147 -0.5700827 -388.61625 0 213100 -388.61625 -388.61625 1.9565614 2.9039218 2.1887591 0.77700338 -388.61625 0 213200 -388.61625 -388.61625 0.21548302 0.23560422 0.044741882 0.36610296 -388.61625 0 213300 -388.61625 -388.61625 0.036932052 0.023821588 0.031659534 0.055315035 -388.61625 0 213400 -388.61625 -388.61625 -0.017918636 -0.017145922 -0.011391203 -0.025218782 -388.61625 0 213500 -388.61625 -388.61625 0.00073555519 0.00085991056 0.0006434881 0.0007032669 -388.61625 0 213600 -388.61625 -388.61625 0.0001334246 0.0001283143 0.0001299496 0.00014200989 -388.61625 0 213700 -388.61625 -388.61625 4.731958e-06 4.2851383e-05 2.8779262e-05 -5.7434771e-05 -388.61625 0 213800 -388.61625 -388.61625 1.5678948e-07 1.8045536e-07 8.138265e-07 -5.2391343e-07 -388.61625 0 213900 -388.61625 -388.61625 8.1037408e-10 -2.7879814e-10 6.11919e-10 2.0980014e-09 -388.61625 0 213995 -388.61625 -388.61625 -2.4411719e-09 -2.5019249e-09 -2.3984979e-09 -2.4230928e-09 -388.61625 0 Loop time of 1.99479 on 1 procs for 1651 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 = -388.597225751 -388.616250536 -388.616250536 Force two-norm initial, final = 0.802215 7.45885e-12 Force max component initial, final = 0.586967 2.99922e-12 Final line search alpha, max atom move = 1 2.99922e-12 Iterations, force evaluations = 1651 3302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 76.53 Neigh | 0.18723 | 0.18723 | 0.18723 | 0.0 | 9.39 Comm | 0.062504 | 0.062504 | 0.062504 | 0.0 | 3.13 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.09 Other | | 0.2163 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213995 -388.62645 -388.62645 193.3917 181.59223 135.55554 263.02734 -388.62645 0 214000 -388.62718 -388.62718 169.79412 128.37939 26.708766 354.2942 -388.62718 0 214100 -388.62816 -388.62816 1.2302098 4.0675891 -4.1052803 3.7283207 -388.62816 0 214200 -388.62817 -388.62817 -0.14800024 0.58129771 0.063702383 -1.0890008 -388.62817 0 214300 -388.62817 -388.62817 -0.16195515 -0.05250815 -0.22715912 -0.2061982 -388.62817 0 214400 -388.62817 -388.62817 0.00082190431 0.00063290395 0.00079143727 0.0010413717 -388.62817 0 214500 -388.62817 -388.62817 -7.0835054e-05 -7.5595825e-05 -0.00014007792 3.1685803e-06 -388.62817 0 214600 -388.62817 -388.62817 -6.2559913e-06 -6.7397673e-06 -7.1574508e-06 -4.8707559e-06 -388.62817 0 214700 -388.62817 -388.62817 -2.6233592e-08 -2.0735605e-07 3.1490594e-07 -1.8625067e-07 -388.62817 0 214734 -388.62817 -388.62817 3.2606123e-08 -5.6704607e-07 3.8819366e-07 2.7667078e-07 -388.62817 0 Loop time of 0.560737 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626445166 -388.628171933 -388.628171933 Force two-norm initial, final = 0.422934 9.14544e-10 Force max component initial, final = 0.315382 6.80238e-10 Final line search alpha, max atom move = 1 6.80238e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45174 | 0.45174 | 0.45174 | 0.0 | 80.56 Neigh | 0.024659 | 0.024659 | 0.024659 | 0.0 | 4.40 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 3.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.14 Other | | 0.06342 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 68 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 : 214734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214734 -388.63511 -388.63511 108.8646 100.69701 88.391087 137.5057 -388.63511 0 214800 -388.63549 -388.63549 -0.61230773 -0.34264822 -0.61686407 -0.87741092 -388.63549 0 214900 -388.6355 -388.6355 -0.29325436 0.11983091 -0.57013559 -0.42945839 -388.6355 0 215000 -388.6355 -388.6355 -0.052278263 -0.42631149 0.080862451 0.18861425 -388.6355 0 215100 -388.6355 -388.6355 0.013408938 -0.00064779305 0.016580114 0.024294492 -388.6355 0 215118 -388.6355 -388.6355 -0.0010605937 0.0010941824 -0.002500205 -0.0017757584 -388.6355 0 Loop time of 0.539156 on 1 procs for 384 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 = -388.635108518 -388.635502878 -388.635502878 Force two-norm initial, final = 0.233464 4.01825e-06 Force max component initial, final = 0.164971 3.00026e-06 Final line search alpha, max atom move = 1 3.00026e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45381 | 0.45381 | 0.45381 | 0.0 | 84.17 Neigh | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.05 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 1.95 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.05783 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 215118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215118 -388.63341 -388.63341 -15.683284 -19.50102 -4.1925312 -23.3563 -388.63341 0 215200 -388.63342 -388.63342 -0.089180335 -0.23205654 -0.068658079 0.033173619 -388.63342 0 215300 -388.63342 -388.63342 0.28858095 0.29961162 0.25165669 0.31447454 -388.63342 0 215335 -388.63342 -388.63342 0.021262659 0.016918631 0.021832583 0.025036762 -388.63342 0 Loop time of 0.269198 on 1 procs for 217 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 = -388.633407363 -388.633418946 -388.633418946 Force two-norm initial, final = 0.0374071 4.50197e-05 Force max component initial, final = 0.0280288 3.00452e-05 Final line search alpha, max atom move = 1 3.00452e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24798 | 0.24798 | 0.24798 | 0.0 | 92.12 Neigh | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.35 Comm | 0.0046849 | 0.0046849 | 0.0046849 | 0.0 | 1.74 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.08 Other | | 0.01534 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 215335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215335 -388.62266 -388.62266 -149.92969 -139.38044 -121.64607 -188.76255 -388.62266 0 215400 -388.6235 -388.6235 3.7147471 -0.73663247 2.2116068 9.6692668 -388.6235 0 215500 -388.62355 -388.62355 -5.9830713 -4.0018067 -1.8325669 -12.11484 -388.62355 0 215600 -388.62356 -388.62356 -1.8594642 -1.2545105 -0.69154048 -3.6323417 -388.62356 0 215700 -388.62356 -388.62356 0.6039056 -0.23282588 -0.29854876 2.3430914 -388.62356 0 215800 -388.62356 -388.62356 -0.38450311 -0.31412783 -0.41527542 -0.42410609 -388.62356 0 215900 -388.62356 -388.62356 -0.033284757 0.059950102 -0.10240691 -0.057397461 -388.62356 0 216000 -388.62356 -388.62356 -0.026984152 -0.0013648761 0.015015384 -0.094602962 -388.62356 0 216100 -388.62356 -388.62356 -0.00019409134 0.0010381405 0.00068939541 -0.0023098099 -388.62356 0 216200 -388.62356 -388.62356 0.0010473894 0.0015430897 6.8816262e-05 0.0015302622 -388.62356 0 216300 -388.62356 -388.62356 -9.3161456e-06 -1.4775879e-05 -9.0038537e-06 -4.1687047e-06 -388.62356 0 216400 -388.62356 -388.62356 1.0846886e-08 3.5668121e-08 2.1256607e-08 -2.4384068e-08 -388.62356 0 216408 -388.62356 -388.62356 4.0652628e-07 2.5996423e-07 3.3469441e-07 6.2492018e-07 -388.62356 0 Loop time of 1.19993 on 1 procs for 1073 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 = -388.622663812 -388.623560644 -388.623560644 Force two-norm initial, final = 0.321382 9.08436e-10 Force max component initial, final = 0.226515 7.49788e-10 Final line search alpha, max atom move = 1 7.49788e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97898 | 0.97898 | 0.97898 | 0.0 | 81.59 Neigh | 0.01698 | 0.01698 | 0.01698 | 0.0 | 1.42 Comm | 0.063315 | 0.063315 | 0.063315 | 0.0 | 5.28 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.09 Other | | 0.1394 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 216408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216408 -388.60872 -388.60872 -210.09684 -205.68921 -135.41094 -289.19037 -388.60872 0 216500 -388.61388 -388.61388 7.7157326 5.0350488 10.540425 7.5717236 -388.61388 0 216600 -388.61472 -388.61472 -1.324276 -0.51055248 -2.0382783 -1.4239972 -388.61472 0 216700 -388.61472 -388.61472 -4.0583998 -3.2585369 -0.7789118 -8.1377507 -388.61472 0 216800 -388.61473 -388.61473 3.2625238 2.8941653 4.1746638 2.7187423 -388.61473 0 216900 -388.61473 -388.61473 -0.12160764 -0.12297292 -0.12297314 -0.11887685 -388.61473 0 217000 -388.61473 -388.61473 -0.0019413079 -0.0018625878 -0.0016213307 -0.0023400052 -388.61473 0 217100 -388.61473 -388.61473 -0.00021541571 0.00010622725 -0.00048294642 -0.00026952796 -388.61473 0 217200 -388.61473 -388.61473 6.7301209e-07 8.2408107e-07 5.3284843e-07 6.6210678e-07 -388.61473 0 217264 -388.61473 -388.61473 1.6097332e-09 5.3149105e-09 2.9286238e-09 -3.4143348e-09 -388.61473 0 Loop time of 0.6928 on 1 procs for 856 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 = -388.608719004 -388.614728406 -388.614728406 Force two-norm initial, final = 0.462767 1.97981e-11 Force max component initial, final = 0.346877 6.36556e-12 Final line search alpha, max atom move = 1 6.36556e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55906 | 0.55906 | 0.55906 | 0.0 | 80.70 Neigh | 0.032243 | 0.032243 | 0.032243 | 0.0 | 4.65 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 2.94 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.08017 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 217264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217264 -388.6167 -388.6167 -384.05261 -474.95208 -114.40215 -562.8036 -388.6167 0 217300 -388.62482 -388.62482 -1.5844731 37.950766 -119.78977 77.085588 -388.62482 0 217400 -388.62801 -388.62801 -15.929027 -23.395586 -20.848884 -3.5426119 -388.62801 0 217500 -388.62805 -388.62805 -0.24073989 -2.445002 2.1335615 -0.41077919 -388.62805 0 217600 -388.62806 -388.62806 0.44159141 3.2523265 1.5575511 -3.4851034 -388.62806 0 217700 -388.62806 -388.62806 0.00030688452 0.03167008 -0.0094237736 -0.021325653 -388.62806 0 217766 -388.62806 -388.62806 0.027142545 0.02484822 0.032248777 0.024330639 -388.62806 0 Loop time of 0.351599 on 1 procs for 502 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 = -388.616704039 -388.62805635 -388.62805635 Force two-norm initial, final = 0.905999 5.83065e-05 Force max component initial, final = 0.673998 3.85423e-05 Final line search alpha, max atom move = 1 3.85423e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26221 | 0.26221 | 0.26221 | 0.0 | 74.58 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 11.60 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 3.82 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.13 Other | | 0.03461 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 119 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 : 217766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217766 -388.6562 -388.6562 -341.04948 -317.12255 -87.20998 -618.81592 -388.6562 0 217800 -388.66499 -388.66499 -187.80749 -173.50726 -210.51698 -179.39824 -388.66499 0 217900 -388.66663 -388.66663 -17.877673 13.365937 -60.593501 -6.4054555 -388.66663 0 218000 -388.66668 -388.66668 2.047518 0.67528187 3.5977678 1.8695044 -388.66668 0 218100 -388.66668 -388.66668 -0.2895395 0.0063091177 0.13145273 -1.0063803 -388.66668 0 218200 -388.66668 -388.66668 -1.381192 -2.0892429 -0.55402317 -1.5003099 -388.66668 0 218300 -388.66669 -388.66669 -0.011392586 -0.38685294 0.37194761 -0.019272429 -388.66669 0 218400 -388.66669 -388.66669 0.10041162 0.25931672 -0.051237207 0.093155349 -388.66669 0 218500 -388.66669 -388.66669 0.023017516 0.092480623 -0.083825138 0.060397063 -388.66669 0 218534 -388.66669 -388.66669 -0.00040521371 -0.016940675 0.011028685 0.0046963493 -388.66669 0 Loop time of 0.899261 on 1 procs for 768 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 = -388.656204663 -388.666685117 -388.666685117 Force two-norm initial, final = 0.857009 2.69755e-05 Force max component initial, final = 0.739827 2.02308e-05 Final line search alpha, max atom move = 1 2.02308e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73622 | 0.73622 | 0.73622 | 0.0 | 81.87 Neigh | 0.043237 | 0.043237 | 0.043237 | 0.0 | 4.81 Comm | 0.03055 | 0.03055 | 0.03055 | 0.0 | 3.40 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.08839 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 218534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218534 -388.71558 -388.71558 -364.13121 -321.36753 -106.68349 -664.34262 -388.71558 0 218600 -388.72739 -388.72739 -154.15035 -192.92334 -105.32109 -164.20663 -388.72739 0 218700 -388.72806 -388.72806 8.6826812 7.521121 10.41276 8.1141628 -388.72806 0 218800 -388.72809 -388.72809 -1.1542479 -1.8251918 -0.61274235 -1.0248096 -388.72809 0 218900 -388.72809 -388.72809 -0.16484596 0.53598234 -0.9201004 -0.11041983 -388.72809 0 219000 -388.72809 -388.72809 -0.036885955 -0.097823872 0.057592102 -0.070426096 -388.72809 0 219100 -388.72809 -388.72809 -0.013030554 -0.030608856 -0.025329287 0.016846482 -388.72809 0 219200 -388.72809 -388.72809 -0.17330759 -0.21578757 -0.15671581 -0.1474194 -388.72809 0 219300 -388.72809 -388.72809 -0.0063406834 0.0083170551 -0.013054265 -0.01428484 -388.72809 0 219400 -388.72809 -388.72809 -0.018768705 -0.013140848 -0.025398322 -0.017766944 -388.72809 0 219500 -388.72809 -388.72809 -0.0018336074 -0.0006624038 -0.0029673313 -0.0018710871 -388.72809 0 219600 -388.72809 -388.72809 -0.013783926 -0.009432347 -0.023656843 -0.0082625886 -388.72809 0 219700 -388.72809 -388.72809 2.1674794e-05 2.1046386e-05 2.3618796e-05 2.03592e-05 -388.72809 0 219800 -388.72809 -388.72809 -1.1051987e-08 -3.0101911e-08 -1.5200616e-08 1.2146567e-08 -388.72809 0 219822 -388.72809 -388.72809 6.9934039e-08 9.4094146e-08 5.746453e-08 5.8243442e-08 -388.72809 0 Loop time of 0.832837 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715584929 -388.728091433 -388.728091433 Force two-norm initial, final = 0.91637 1.49411e-10 Force max component initial, final = 0.793373 1.12228e-10 Final line search alpha, max atom move = 1 1.12228e-10 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65801 | 0.65801 | 0.65801 | 0.0 | 79.01 Neigh | 0.056666 | 0.056666 | 0.056666 | 0.0 | 6.80 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 3.64 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.03 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.14 Other | | 0.08639 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219822 -388.80041 -388.80041 -285.08443 -279.06167 -115.79339 -460.39823 -388.80041 0 219900 -388.80863 -388.80863 12.26492 27.951553 -1.7283306 10.571539 -388.80863 0 220000 -388.80899 -388.80899 -16.76286 -16.212845 -25.23555 -8.8401833 -388.80899 0 220100 -388.80902 -388.80902 0.15400108 -0.67274322 -0.35527236 1.4900188 -388.80902 0 220200 -388.80902 -388.80902 0.10937239 0.11141743 0.13790872 0.078791016 -388.80902 0 220300 -388.80902 -388.80902 0.001514999 -0.0018342624 0.0023904454 0.0039888141 -388.80902 0 220400 -388.80902 -388.80902 9.2569255e-06 -0.00014100247 0.00010301343 6.5759814e-05 -388.80902 0 220500 -388.80902 -388.80902 2.4833141e-06 -1.3471475e-05 4.9704264e-05 -2.8782846e-05 -388.80902 0 220600 -388.80902 -388.80902 4.7982839e-08 1.8109796e-07 4.5775453e-08 -8.29249e-08 -388.80902 0 220700 -388.80902 -388.80902 2.19267e-08 3.4844009e-08 1.1932811e-08 1.900328e-08 -388.80902 0 220718 -388.80902 -388.80902 9.4331327e-09 -4.7643611e-09 1.2968154e-08 2.0095606e-08 -388.80902 0 Loop time of 0.801763 on 1 procs for 896 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 = -388.800408175 -388.809017807 -388.809017807 Force two-norm initial, final = 0.693179 2.94224e-11 Force max component initial, final = 0.549148 2.39703e-11 Final line search alpha, max atom move = 1 2.39703e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65248 | 0.65248 | 0.65248 | 0.0 | 81.38 Neigh | 0.050704 | 0.050704 | 0.050704 | 0.0 | 6.32 Comm | 0.022046 | 0.022046 | 0.022046 | 0.0 | 2.75 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.07555 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220718 -388.89468 -388.89468 -367.31244 -293.10093 -220.49926 -588.33714 -388.89468 0 220800 -388.90553 -388.90553 -30.247368 -9.2549041 -54.048498 -27.438701 -388.90553 0 220900 -388.90587 -388.90587 -4.5279223 -0.15015369 -6.1649485 -7.2686649 -388.90587 0 221000 -388.90588 -388.90588 -1.8490303 -1.0784979 -2.7016957 -1.7668973 -388.90588 0 221100 -388.90589 -388.90589 0.69486567 1.0802904 0.54260777 0.46169885 -388.90589 0 221200 -388.90589 -388.90589 0.050162654 0.058078832 0.036922367 0.055486762 -388.90589 0 221300 -388.90589 -388.90589 0.043829626 0.088771674 0.069526684 -0.026809479 -388.90589 0 221400 -388.90589 -388.90589 0.0046143334 0.013404505 -0.0080367901 0.0084752856 -388.90589 0 221500 -388.90589 -388.90589 -0.00097614883 -0.00092689786 -0.00047680017 -0.0015247485 -388.90589 0 221600 -388.90589 -388.90589 4.4840788e-07 1.4212331e-06 -4.0753504e-07 3.3152561e-07 -388.90589 0 221700 -388.90589 -388.90589 -2.0526564e-07 -2.3195122e-07 -1.8461018e-07 -1.9923553e-07 -388.90589 0 221800 -388.90589 -388.90589 2.4798589e-09 5.5381667e-09 4.7822318e-10 1.4231867e-09 -388.90589 0 221900 -388.90589 -388.90589 -1.1070161e-09 -2.2129523e-09 -8.4888053e-10 -2.5921533e-10 -388.90589 0 221955 -388.90589 -388.90589 2.3145747e-09 2.0428516e-09 3.5310198e-09 1.3698526e-09 -388.90589 0 Loop time of 1.11805 on 1 procs for 1237 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 = -388.894682635 -388.905889366 -388.905889366 Force two-norm initial, final = 0.86769 6.39292e-12 Force max component initial, final = 0.701169 4.20378e-12 Final line search alpha, max atom move = 1 4.20378e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90884 | 0.90884 | 0.90884 | 0.0 | 81.29 Neigh | 0.060902 | 0.060902 | 0.060902 | 0.0 | 5.45 Comm | 0.047777 | 0.047777 | 0.047777 | 0.0 | 4.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.10 Other | | 0.09917 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 107 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 : 221955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221955 -389.01429 -389.01429 -487.56269 -338.32333 -197.16382 -927.20092 -389.01429 0 222000 -389.0279 -389.0279 73.936982 -29.55001 137.37546 113.9855 -389.0279 0 222100 -389.02894 -389.02894 10.499212 17.897957 -3.0978995 16.697579 -389.02894 0 222200 -389.029 -389.029 -0.29141994 -1.8675407 0.67767069 0.31561015 -389.029 0 222300 -389.02901 -389.02901 3.232069 2.5774521 2.4541166 4.6646383 -389.02901 0 222400 -389.02901 -389.02901 -0.084424483 -0.080089887 -0.090021805 -0.083161758 -389.02901 0 222500 -389.02901 -389.02901 -0.0135954 0.010630498 -0.055697607 0.0042809079 -389.02901 0 222600 -389.02901 -389.02901 -0.019679287 -0.062138786 0.017472386 -0.01437146 -389.02901 0 222619 -389.02901 -389.02901 0.001904791 0.0045242525 3.3491398e-05 0.0011566292 -389.02901 0 Loop time of 0.498417 on 1 procs for 664 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 = -389.014291554 -389.029009936 -389.029009936 Force two-norm initial, final = 1.23992 1.1521e-05 Force max component initial, final = 1.10377 5.37964e-06 Final line search alpha, max atom move = 1 5.37964e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3747 | 0.3747 | 0.3747 | 0.0 | 75.18 Neigh | 0.056065 | 0.056065 | 0.056065 | 0.0 | 11.25 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 3.75 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.14 Other | | 0.04815 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 161 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222619 -389.15104 -389.15104 -342.16757 -138.87244 -95.934384 -791.69589 -389.15104 0 222700 -389.16046 -389.16046 -4.6377333 -0.38400738 7.3632926 -20.892485 -389.16046 0 222800 -389.16064 -389.16064 2.0331075 2.4664057 3.2761201 0.3567968 -389.16064 0 222900 -389.16064 -389.16064 1.4249337 2.4786467 -0.28473223 2.0808867 -389.16064 0 223000 -389.16065 -389.16065 1.714827 1.4377965 1.1630118 2.5436726 -389.16065 0 223100 -389.16065 -389.16065 -0.47464319 -0.35577092 -0.52258805 -0.54557058 -389.16065 0 223200 -389.16065 -389.16065 0.027094649 0.017220938 0.037605396 0.026457612 -389.16065 0 223300 -389.16065 -389.16065 -0.0019103566 -0.0030406141 0.0019196426 -0.0046100984 -389.16065 0 223400 -389.16065 -389.16065 3.6698542e-11 -4.4872991e-08 -7.1771237e-08 1.1675432e-07 -389.16065 0 223408 -389.16065 -389.16065 1.1010995e-07 -1.0005327e-05 8.7621325e-06 1.5735242e-06 -389.16065 0 Loop time of 0.56008 on 1 procs for 789 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 = -389.151044624 -389.160647629 -389.160647629 Force two-norm initial, final = 1.01031 1.6075e-08 Force max component initial, final = 0.941476 1.18884e-08 Final line search alpha, max atom move = 1 1.18884e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43258 | 0.43258 | 0.43258 | 0.0 | 77.24 Neigh | 0.03992 | 0.03992 | 0.03992 | 0.0 | 7.13 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 3.46 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.14 Other | | 0.0673 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223408 -389.27876 -389.27876 -259.15753 -65.219996 -54.492202 -657.7604 -389.27876 0 223500 -389.28608 -389.28608 4.1490986 4.3570835 4.0398282 4.050384 -389.28608 0 223600 -389.28616 -389.28616 2.9226531 2.2376707 5.950089 0.5801997 -389.28616 0 223700 -389.28618 -389.28618 0.29700482 -0.33488771 -0.038181737 1.2640839 -389.28618 0 223800 -389.28618 -389.28618 0.21027997 0.37334384 0.35899782 -0.10150175 -389.28618 0 223900 -389.28618 -389.28618 -0.0096427754 -0.013302359 -0.01642725 0.0008012834 -389.28618 0 224000 -389.28618 -389.28618 -0.017426661 -0.039570763 0.040809911 -0.053519132 -389.28618 0 224100 -389.28618 -389.28618 -0.030676046 -0.030274523 -0.026630202 -0.035123412 -389.28618 0 224200 -389.28618 -389.28618 -0.0013058891 -0.0011554989 0.00014605247 -0.002908221 -389.28618 0 224277 -389.28618 -389.28618 2.8661042e-06 -1.5752752e-06 4.8278111e-06 5.3457766e-06 -389.28618 0 Loop time of 0.584784 on 1 procs for 869 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 = -389.278762649 -389.286177833 -389.286177833 Force two-norm initial, final = 0.838087 4.98969e-08 Force max component initial, final = 0.781726 9.45067e-09 Final line search alpha, max atom move = 1 9.45067e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46663 | 0.46663 | 0.46663 | 0.0 | 79.79 Neigh | 0.038178 | 0.038178 | 0.038178 | 0.0 | 6.53 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 3.52 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.14 Other | | 0.05842 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 110 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 : 224277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224277 -389.39477 -389.39477 -238.34152 -87.593457 -70.937911 -556.49321 -389.39477 0 224300 -389.3999 -389.3999 5.7410906 15.88894 18.898392 -17.56406 -389.3999 0 224400 -389.40045 -389.40045 -1.2661093 -0.75373173 -0.60309395 -2.4415022 -389.40045 0 224500 -389.40047 -389.40047 -1.0759666 -0.41991264 -1.0930986 -1.7148887 -389.40047 0 224600 -389.40047 -389.40047 0.42366598 0.096956551 0.7024443 0.47159709 -389.40047 0 224700 -389.40047 -389.40047 0.22527895 0.25728352 -0.05263377 0.47118711 -389.40047 0 224800 -389.40047 -389.40047 0.076038085 0.093108716 0.24641085 -0.11140531 -389.40047 0 224900 -389.40047 -389.40047 0.017507699 0.05952444 -0.0026672883 -0.0043340535 -389.40047 0 225000 -389.40047 -389.40047 -0.006337763 0.069897768 0.032529817 -0.12144087 -389.40047 0 225100 -389.40047 -389.40047 -0.0017310248 -0.0084985112 0.0011183266 0.0021871104 -389.40047 0 225200 -389.40047 -389.40047 -5.6098117e-06 -0.00015250858 9.0537049e-05 4.5142098e-05 -389.40047 0 225203 -389.40047 -389.40047 5.0697758e-06 1.1794266e-05 -5.1274598e-05 5.4689659e-05 -389.40047 0 Loop time of 0.629003 on 1 procs for 926 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 = -389.394767684 -389.400472839 -389.400472839 Force two-norm initial, final = 0.721622 1.70245e-07 Force max component initial, final = 0.661064 6.49772e-08 Final line search alpha, max atom move = 1 6.49772e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49813 | 0.49813 | 0.49813 | 0.0 | 79.19 Neigh | 0.041058 | 0.041058 | 0.041058 | 0.0 | 6.53 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.59 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.15 Other | | 0.06609 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225203 -389.49083 -389.49083 -110.34775 43.661013 -7.8091288 -366.89513 -389.49083 0 225300 -389.49365 -389.49365 5.1383707 3.5583522 8.8795079 2.9772519 -389.49365 0 225400 -389.49366 -389.49366 0.11538429 0.40780089 -0.44584423 0.3841962 -389.49366 0 225500 -389.49366 -389.49366 0.038588272 0.010810105 0.023090235 0.081864477 -389.49366 0 225600 -389.49366 -389.49366 0.00032624896 0.0091918023 -0.011096152 0.0028830968 -389.49366 0 225646 -389.49366 -389.49366 0.00066933184 -0.00033995374 0.0025149425 -0.00016699329 -389.49366 0 Loop time of 0.612846 on 1 procs for 443 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 = -389.490834892 -389.493658607 -389.493658607 Force two-norm initial, final = 0.477423 1.85915e-05 Force max component initial, final = 0.435665 3.97215e-06 Final line search alpha, max atom move = 1 3.97215e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47555 | 0.47555 | 0.47555 | 0.0 | 77.60 Neigh | 0.021527 | 0.021527 | 0.021527 | 0.0 | 3.51 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 4.24 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.07 Other | | 0.08927 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225646 -389.55596 -389.55596 -50.109024 93.097711 41.598984 -285.02377 -389.55596 0 225700 -389.55715 -389.55715 10.419219 20.822967 -6.5059909 16.94068 -389.55715 0 225800 -389.5572 -389.5572 0.33381917 0.35584845 0.34341111 0.30219794 -389.5572 0 225900 -389.5572 -389.5572 0.0067083662 -0.0075807863 0.051906188 -0.024200303 -389.5572 0 226000 -389.5572 -389.5572 -0.0046779241 -0.0036859938 -0.0056101128 -0.0047376657 -389.5572 0 226099 -389.5572 -389.5572 -0.00022660486 -0.00036186982 -0.00014472681 -0.00017321796 -389.5572 0 Loop time of 0.400242 on 1 procs for 453 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 = -389.555956411 -389.557204212 -389.557204212 Force two-norm initial, final = 0.377134 6.2129e-07 Force max component initial, final = 0.338382 4.29481e-07 Final line search alpha, max atom move = 1 4.29481e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32854 | 0.32854 | 0.32854 | 0.0 | 82.09 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 4.63 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.19 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.13 Other | | 0.03977 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 226099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226099 -389.58649 -389.58649 -14.18809 46.667326 71.956924 -161.18852 -389.58649 0 226100 -389.58652 -389.58652 25.220341 28.954712 29.656706 17.049605 -389.58652 0 226200 -389.58675 -389.58675 -2.0479053 -1.6214588 -0.37697972 -4.1452774 -389.58675 0 226300 -389.58675 -389.58675 0.10889734 0.12226979 0.010756153 0.19366607 -389.58675 0 226400 -389.58675 -389.58675 0.29129136 0.11573955 0.52299493 0.2351396 -389.58675 0 226500 -389.58675 -389.58675 -0.0037071123 -0.033224236 -0.00034091215 0.022443811 -389.58675 0 226582 -389.58675 -389.58675 -0.0017407782 -0.0026696173 -0.001567731 -0.00098498616 -389.58675 0 Loop time of 0.364484 on 1 procs for 483 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 = -389.586494407 -389.586748168 -389.586748168 Force two-norm initial, final = 0.220296 3.87412e-06 Force max component initial, final = 0.191349 3.16873e-06 Final line search alpha, max atom move = 1 3.16873e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30016 | 0.30016 | 0.30016 | 0.0 | 82.35 Neigh | 0.012193 | 0.012193 | 0.012193 | 0.0 | 3.35 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 3.39 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.14 Other | | 0.03915 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 226582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226582 -389.5875 -389.5875 55.667317 15.433049 96.183762 55.385139 -389.5875 0 226600 -389.58758 -389.58758 4.0155746 3.008188 5.6361112 3.4024247 -389.58758 0 226700 -389.58758 -389.58758 -1.0195349 -1.5851718 -0.67634273 -0.79709011 -389.58758 0 226800 -389.58758 -389.58758 -0.50767534 -0.57829481 0.15851629 -1.1032475 -389.58758 0 226900 -389.58758 -389.58758 -0.35253196 -0.018280079 -0.69931663 -0.33999917 -389.58758 0 227000 -389.58758 -389.58758 0.00499848 -0.055319667 0.0090209532 0.061294154 -389.58758 0 227068 -389.58758 -389.58758 0.00019075608 0.00025895619 0.00022924192 8.4070124e-05 -389.58758 0 Loop time of 0.353572 on 1 procs for 486 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 = -389.587502222 -389.587580484 -389.587580484 Force two-norm initial, final = 0.136601 1.08295e-06 Force max component initial, final = 0.114177 3.07432e-07 Final line search alpha, max atom move = 1 3.07432e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29478 | 0.29478 | 0.29478 | 0.0 | 83.37 Neigh | 0.0044508 | 0.0044508 | 0.0044508 | 0.0 | 1.26 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 3.48 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.15 Other | | 0.04141 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 227068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227068 -389.56454 -389.56454 99.164914 -9.2364743 100.59435 206.13687 -389.56454 0 227100 -389.56502 -389.56502 3.2879604 3.7862494 -0.2322185 6.3098504 -389.56502 0 227200 -389.56505 -389.56505 -0.07608473 -0.015116192 -0.26802496 0.054886961 -389.56505 0 227300 -389.56505 -389.56505 0.21437154 0.087677779 0.35566111 0.19977572 -389.56505 0 227400 -389.56505 -389.56505 -0.026458818 -0.012190606 -0.093255016 0.026069167 -389.56505 0 227500 -389.56505 -389.56505 0.0018685537 0.018509004 -0.010354094 -0.0025492489 -389.56505 0 227600 -389.56505 -389.56505 -0.00033014087 4.0862532e-05 0.0054864501 -0.0065177353 -389.56505 0 227700 -389.56505 -389.56505 -0.0019406687 -0.010318183 0.0067959504 -0.0022997733 -389.56505 0 227800 -389.56505 -389.56505 0.00058317242 -0.0026488264 0.0026642567 0.001734087 -389.56505 0 227900 -389.56505 -389.56505 4.4021693e-07 3.5656992e-07 4.7274414e-07 4.9133671e-07 -389.56505 0 228000 -389.56505 -389.56505 -4.4926318e-09 2.3301097e-08 4.9611005e-08 -8.6389996e-08 -389.56505 0 228041 -389.56505 -389.56505 -1.1705734e-09 -2.9162231e-10 3.4392596e-10 -3.564024e-09 -389.56505 0 Loop time of 0.693302 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564535132 -389.565045583 -389.565045583 Force two-norm initial, final = 0.282832 1.25894e-11 Force max component initial, final = 0.244715 4.26557e-12 Final line search alpha, max atom move = 1 4.26557e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57641 | 0.57641 | 0.57641 | 0.0 | 83.14 Neigh | 0.012902 | 0.012902 | 0.012902 | 0.0 | 1.86 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 3.47 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.15 Other | | 0.07873 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 228041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228041 -389.52565 -389.52565 22.373853 -4.0094688 -102.31113 173.44216 -389.52565 0 228100 -389.5261 -389.5261 -7.747244 -13.295053 -2.2387553 -7.7079243 -389.5261 0 228200 -389.52611 -389.52611 -3.7871419 -2.5979407 -6.6287953 -2.1346897 -389.52611 0 228300 -389.52611 -389.52611 -2.0818262 -1.1920117 -2.5865851 -2.4668818 -389.52611 0 228400 -389.52611 -389.52611 -0.2693043 -0.4324816 -0.26359132 -0.11183998 -389.52611 0 228500 -389.52611 -389.52611 0.073380369 0.096391915 0.19145498 -0.067705785 -389.52611 0 228600 -389.52611 -389.52611 0.024896754 0.045509802 0.004736939 0.024443521 -389.52611 0 228700 -389.52611 -389.52611 0.00016602291 -0.00016904893 0.0002609533 0.00040616438 -389.52611 0 228732 -389.52611 -389.52611 0.0012320931 0.0015716632 0.0010600389 0.0010645772 -389.52611 0 Loop time of 0.585444 on 1 procs for 691 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 = -389.525653369 -389.526111427 -389.526111427 Force two-norm initial, final = 0.24852 2.5906e-06 Force max component initial, final = 0.205926 1.86617e-06 Final line search alpha, max atom move = 1 1.86617e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49742 | 0.49742 | 0.49742 | 0.0 | 84.96 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 3.56 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 2.82 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.12 Other | | 0.04981 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 228732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228732 -389.47705 -389.47705 57.201938 -64.765585 48.579162 187.79224 -389.47705 0 228800 -389.47789 -389.47789 2.4022607 1.8257166 2.1336455 3.24742 -389.47789 0 228900 -389.4779 -389.4779 -0.42360485 -0.25591428 -0.13333077 -0.88156951 -389.4779 0 229000 -389.4779 -389.4779 -0.30185595 -0.78337979 -0.26135207 0.13916402 -389.4779 0 229100 -389.4779 -389.4779 0.00092371665 -0.021253613 0.11951414 -0.095489373 -389.4779 0 229200 -389.4779 -389.4779 0.0028112106 0.019773801 0.062736742 -0.074076911 -389.4779 0 229300 -389.4779 -389.4779 -0.00087592937 -0.010102592 0.0049898682 0.0024849357 -389.4779 0 229324 -389.4779 -389.4779 0.00073734766 -0.00087110454 0.0013047833 0.0017783642 -389.4779 0 Loop time of 0.51465 on 1 procs for 592 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 = -389.477048039 -389.477900467 -389.477900467 Force two-norm initial, final = 0.266451 2.88526e-06 Force max component initial, final = 0.222977 2.11133e-06 Final line search alpha, max atom move = 1 2.11133e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41037 | 0.41037 | 0.41037 | 0.0 | 79.74 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 2.56 Comm | 0.015739 | 0.015739 | 0.015739 | 0.0 | 3.06 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.07459 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 229324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229324 -389.42169 -389.42169 61.950419 -100.40556 42.767105 243.48971 -389.42169 0 229400 -389.4227 -389.4227 -4.4864216 -10.034668 -3.0734364 -0.35115992 -389.4227 0 229500 -389.42272 -389.42272 -0.1156926 -0.11223835 -0.0942168 -0.14062266 -389.42272 0 229600 -389.42272 -389.42272 0.013914049 0.0098411094 0.016244772 0.015656264 -389.42272 0 229700 -389.42272 -389.42272 0.00086635116 -0.0002497796 -0.0016188424 0.0044676755 -389.42272 0 229800 -389.42272 -389.42272 -4.7523918e-06 -2.0348139e-06 -7.2247223e-06 -4.9976394e-06 -389.42272 0 229900 -389.42272 -389.42272 1.0141913e-08 -2.5546821e-08 4.8657903e-08 7.3146575e-09 -389.42272 0 230000 -389.42272 -389.42272 -1.8901778e-08 -3.3128851e-09 -3.7872341e-08 -1.5520107e-08 -389.42272 0 230100 -389.42272 -389.42272 3.3793814e-09 1.1757385e-08 -5.6093864e-09 3.9901451e-09 -389.42272 0 230129 -389.42272 -389.42272 -5.3865004e-09 -7.7826405e-09 -3.3209949e-09 -5.0558658e-09 -389.42272 0 Loop time of 0.62118 on 1 procs for 805 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 = -389.42169095 -389.422720791 -389.422720791 Force two-norm initial, final = 0.337475 1.17497e-11 Force max component initial, final = 0.289136 9.24398e-12 Final line search alpha, max atom move = 1 9.24398e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 85.69 Neigh | 0.0075858 | 0.0075858 | 0.0075858 | 0.0 | 1.22 Comm | 0.018633 | 0.018633 | 0.018633 | 0.0 | 3.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.13 Other | | 0.06173 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 230129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230129 -389.36665 -389.36665 38.779513 -146.40442 32.394635 230.34832 -389.36665 0 230200 -389.36746 -389.36746 -7.9942829 -2.7300484 -4.3175958 -16.935204 -389.36746 0 230300 -389.36747 -389.36747 0.027867158 -0.15029996 0.14791319 0.08598824 -389.36747 0 230400 -389.36747 -389.36747 -0.13371993 -0.37736442 -0.00024439791 -0.023550962 -389.36747 0 230500 -389.36747 -389.36747 -0.0001379231 0.0026450505 0.0030499434 -0.0061087631 -389.36747 0 230600 -389.36747 -389.36747 -4.0477465e-06 -2.222531e-06 -8.1353904e-06 -1.7853181e-06 -389.36747 0 230700 -389.36747 -389.36747 -9.3678894e-11 -2.9758234e-10 -1.0865451e-09 1.1030907e-09 -389.36747 0 230783 -389.36747 -389.36747 -1.0223128e-09 -3.7784895e-09 -3.7406629e-09 4.4522139e-09 -389.36747 0 Loop time of 0.467243 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366652469 -389.367470246 -389.367470246 Force two-norm initial, final = 0.341862 8.8359e-12 Force max component initial, final = 0.27356 5.28641e-12 Final line search alpha, max atom move = 1 5.28641e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37918 | 0.37918 | 0.37918 | 0.0 | 81.15 Neigh | 0.019524 | 0.019524 | 0.019524 | 0.0 | 4.18 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 3.57 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.14 Other | | 0.0511 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 230783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230783 -389.31686 -389.31686 44.021987 -111.85324 28.652941 215.26626 -389.31686 0 230800 -389.3174 -389.3174 30.170255 17.028837 46.222922 27.259005 -389.3174 0 230900 -389.31749 -389.31749 1.0065969 1.5307481 1.0225096 0.46653292 -389.31749 0 231000 -389.31749 -389.31749 0.2708495 -0.036874231 0.24562788 0.60379485 -389.31749 0 231100 -389.31749 -389.31749 0.41764832 0.34636235 0.70489176 0.20169085 -389.31749 0 231200 -389.31749 -389.31749 0.027981527 -0.050788018 -0.054400154 0.18913275 -389.31749 0 231239 -389.31749 -389.31749 0.0068814909 -0.0032161311 0.0077601019 0.016100502 -389.31749 0 Loop time of 0.346018 on 1 procs for 456 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 = -389.316859171 -389.31748829 -389.31748829 Force two-norm initial, final = 0.303186 4.13562e-05 Force max component initial, final = 0.255667 1.91192e-05 Final line search alpha, max atom move = 1 1.91192e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28449 | 0.28449 | 0.28449 | 0.0 | 82.22 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 3.75 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 3.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.15 Other | | 0.0363 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 231239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231239 -389.27628 -389.27628 103.43732 29.084238 39.613697 241.61403 -389.27628 0 231300 -389.27694 -389.27694 2.1208503 2.6180975 1.6666112 2.0778421 -389.27694 0 231400 -389.27695 -389.27695 0.039983405 0.12627151 0.74941693 -0.75573822 -389.27695 0 231500 -389.27695 -389.27695 0.066822611 0.37113664 0.22758361 -0.39825241 -389.27695 0 231600 -389.27695 -389.27695 -0.10346184 -0.11872671 -0.096237376 -0.095421426 -389.27695 0 231700 -389.27695 -389.27695 -0.0037555624 -0.015612593 0.016280288 -0.011934382 -389.27695 0 231800 -389.27695 -389.27695 -5.4443516e-06 1.9015848e-05 -7.6932032e-06 -2.7655699e-05 -389.27695 0 231900 -389.27695 -389.27695 4.3663938e-08 4.2945095e-07 -4.7098077e-07 1.7252163e-07 -389.27695 0 232000 -389.27695 -389.27695 5.6113055e-08 2.1241271e-07 -1.279304e-07 8.385686e-08 -389.27695 0 232087 -389.27695 -389.27695 3.7046605e-09 7.4088265e-09 -1.5135615e-09 5.2187166e-09 -389.27695 0 Loop time of 0.601227 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 = -389.276282722 -389.276954085 -389.276954085 Force two-norm initial, final = 0.305758 1.12377e-11 Force max component initial, final = 0.286983 8.80111e-12 Final line search alpha, max atom move = 1 8.80111e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49113 | 0.49113 | 0.49113 | 0.0 | 81.69 Neigh | 0.021182 | 0.021182 | 0.021182 | 0.0 | 3.52 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 3.48 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.14 Other | | 0.06696 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 232087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232087 -389.24739 -389.24739 82.532751 26.743897 18.614646 202.23971 -389.24739 0 232100 -389.24771 -389.24771 10.592441 9.8482563 12.924534 9.0045332 -389.24771 0 232200 -389.2478 -389.2478 3.8788295 1.5193853 5.4318031 4.6853002 -389.2478 0 232300 -389.2478 -389.2478 -0.027148271 -0.012547267 -0.027284412 -0.041613134 -389.2478 0 232400 -389.2478 -389.2478 -0.11344106 -0.1750499 0.012462352 -0.17773564 -389.2478 0 232414 -389.2478 -389.2478 -0.023694934 -0.060960601 0.0055635261 -0.015687727 -389.2478 0 Loop time of 0.251406 on 1 procs for 327 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24739278 -389.247799511 -389.247799511 Force two-norm initial, final = 0.252213 9.61651e-05 Force max component initial, final = 0.240252 7.24254e-05 Final line search alpha, max atom move = 1 7.24254e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18942 | 0.18942 | 0.18942 | 0.0 | 75.35 Neigh | 0.026521 | 0.026521 | 0.026521 | 0.0 | 10.55 Comm | 0.0094213 | 0.0094213 | 0.0094213 | 0.0 | 3.75 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.13 Other | | 0.02565 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232414 -389.22781 -389.22781 101.07403 121.62769 11.066821 170.52757 -389.22781 0 232500 -389.22807 -389.22807 4.7252798 6.6002082 -7.6338629 15.209494 -389.22807 0 232600 -389.22807 -389.22807 -0.015035711 -0.021472318 -0.014903455 -0.0087313592 -389.22807 0 232700 -389.22807 -389.22807 -0.0014798535 -0.0017767777 -0.0027216765 5.8893767e-05 -389.22807 0 232800 -389.22807 -389.22807 0.00031970098 0.00034201262 0.00033534525 0.00028174508 -389.22807 0 232900 -389.22807 -389.22807 -3.6564128e-07 -3.3904271e-07 -3.630452e-07 -3.9483593e-07 -389.22807 0 233000 -389.22807 -389.22807 -2.7948943e-09 -2.8589317e-09 -6.9889659e-09 1.4632148e-09 -389.22807 0 233100 -389.22807 -389.22807 -1.4712271e-08 -1.7070604e-08 -1.4860287e-08 -1.2205922e-08 -389.22807 0 233129 -389.22807 -389.22807 1.346291e-09 -2.79079e-09 -1.2115631e-08 1.8945294e-08 -389.22807 0 Loop time of 0.52305 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 = -389.227809368 -389.228068932 -389.228068932 Force two-norm initial, final = 0.253856 2.83198e-11 Force max component initial, final = 0.202603 2.25092e-11 Final line search alpha, max atom move = 1 2.25092e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43227 | 0.43227 | 0.43227 | 0.0 | 82.64 Neigh | 0.012103 | 0.012103 | 0.012103 | 0.0 | 2.31 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 3.45 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.15 Other | | 0.05968 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 233129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233129 -389.21725 -389.21725 55.44262 40.736304 0.51681253 125.07474 -389.21725 0 233200 -389.21734 -389.21734 0.04066735 0.32353258 -0.51481068 0.31328015 -389.21734 0 233300 -389.21734 -389.21734 -0.15187394 -0.160602 -0.17371931 -0.12130052 -389.21734 0 233400 -389.21734 -389.21734 -7.2073752e-05 -8.529778e-05 -0.00016486318 3.39397e-05 -389.21734 0 233500 -389.21734 -389.21734 -0.00022653967 0.00020758529 -0.0006026696 -0.00028453469 -389.21734 0 233600 -389.21734 -389.21734 1.8516892e-06 5.2087743e-06 6.0438422e-07 -2.580909e-07 -389.21734 0 233700 -389.21734 -389.21734 1.3214614e-07 7.5541733e-08 2.9321319e-07 2.7683502e-08 -389.21734 0 233800 -389.21734 -389.21734 4.2863726e-10 9.2325103e-10 -1.0175686e-09 1.3802293e-09 -389.21734 0 233900 -389.21734 -389.21734 -4.7312392e-10 -1.4075826e-09 -3.5299705e-10 3.4120791e-10 -389.21734 0 233933 -389.21734 -389.21734 1.9931667e-09 2.1907346e-09 1.8231077e-09 1.9656577e-09 -389.21734 0 Loop time of 0.559294 on 1 procs for 804 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 = -389.21725317 -389.217344107 -389.217344107 Force two-norm initial, final = 0.157712 4.25793e-12 Force max component initial, final = 0.148621 2.60329e-12 Final line search alpha, max atom move = 1 2.60329e-12 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46849 | 0.46849 | 0.46849 | 0.0 | 83.76 Neigh | 0.010525 | 0.010525 | 0.010525 | 0.0 | 1.88 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 3.32 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.15 Other | | 0.0607 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 26 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 : 233933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233933 -389.21248 -389.21248 -24.289997 -118.06926 -24.378503 69.577771 -389.21248 0 234000 -389.21253 -389.21253 6.2647595 2.5730612 8.7258441 7.4953733 -389.21253 0 234100 -389.21253 -389.21253 -0.23612838 -0.27694928 -0.13449866 -0.29693722 -389.21253 0 234200 -389.21253 -389.21253 -0.099999634 -0.16141534 -0.14295983 0.0043762755 -389.21253 0 234300 -389.21253 -389.21253 -0.030960195 0.38837358 -0.29608649 -0.18516768 -389.21253 0 234400 -389.21253 -389.21253 0.0031421339 0.0054984825 -0.010687037 0.014614957 -389.21253 0 234500 -389.21253 -389.21253 7.7977316e-07 -8.1663905e-05 5.4846464e-05 2.9156761e-05 -389.21253 0 234556 -389.21253 -389.21253 -7.872809e-07 -6.6296484e-06 -2.3102331e-05 2.7370137e-05 -389.21253 0 Loop time of 0.389827 on 1 procs for 623 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212476255 -389.212526636 -389.212526636 Force two-norm initial, final = 0.166493 4.33557e-08 Force max component initial, final = 0.140308 3.25203e-08 Final line search alpha, max atom move = 1 3.25203e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32749 | 0.32749 | 0.32749 | 0.0 | 84.01 Neigh | 0.0059116 | 0.0059116 | 0.0059116 | 0.0 | 1.52 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 3.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.16 Other | | 0.0425 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 16 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 : 234556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234556 -389.21801 -389.21801 -1.1374944 -51.604264 -16.200183 64.391963 -389.21801 0 234600 -389.21808 -389.21808 0.28698105 4.6034368 0.63684277 -4.3793364 -389.21808 0 234700 -389.21809 -389.21809 0.56322207 1.496884 -0.21329467 0.40607692 -389.21809 0 234800 -389.21809 -389.21809 0.48804876 0.35681901 0.11961086 0.9877164 -389.21809 0 234900 -389.21809 -389.21809 0.13307585 0.19716521 0.20423616 -0.0021738159 -389.21809 0 235000 -389.21809 -389.21809 0.00015066544 -0.00085120684 0.0046475099 -0.0033443067 -389.21809 0 235100 -389.21809 -389.21809 -0.00089192929 -0.00078350633 -0.0010780787 -0.0008142028 -389.21809 0 235200 -389.21809 -389.21809 -4.2995224e-06 -7.0116983e-06 -3.7316682e-06 -2.1552007e-06 -389.21809 0 235300 -389.21809 -389.21809 -5.7111425e-07 -7.4411368e-07 -2.1616808e-07 -7.5306097e-07 -389.21809 0 235395 -389.21809 -389.21809 -2.1641442e-09 -6.3116104e-09 -9.7653317e-09 9.5845095e-09 -389.21809 0 Loop time of 0.50035 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218006316 -389.218087344 -389.218087344 Force two-norm initial, final = 0.105634 1.9103e-11 Force max component initial, final = 0.0765186 1.16046e-11 Final line search alpha, max atom move = 1 1.16046e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4265 | 0.4265 | 0.4265 | 0.0 | 85.24 Neigh | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 0.59 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 3.26 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.15 Other | | 0.05369 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 235395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235395 -389.23341 -389.23341 -13.273244 -51.931197 -29.453987 41.565453 -389.23341 0 235400 -389.23356 -389.23356 -26.205647 -24.738175 -29.34965 -24.529115 -389.23356 0 235500 -389.23357 -389.23357 0.044794966 0.055470774 0.13764556 -0.058731435 -389.23357 0 235600 -389.23357 -389.23357 -0.19634205 0.01884533 -0.32140272 -0.28646876 -389.23357 0 235700 -389.23357 -389.23357 0.0027877037 -0.015004303 -0.073526851 0.096894265 -389.23357 0 235800 -389.23357 -389.23357 0.0041523931 0.0034372774 0.0024781238 0.0065417781 -389.23357 0 235900 -389.23357 -389.23357 0.00012845237 0.00013890083 0.00011827887 0.00012817741 -389.23357 0 236000 -389.23357 -389.23357 5.9753144e-06 7.4169879e-06 5.3635349e-06 5.1454203e-06 -389.23357 0 236100 -389.23357 -389.23357 -2.7420015e-08 -2.5614892e-08 -3.3038565e-08 -2.3606587e-08 -389.23357 0 236104 -389.23357 -389.23357 -2.5814054e-08 -1.1413252e-08 -4.5613504e-09 -6.1467559e-08 -389.23357 0 Loop time of 0.453489 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233409413 -389.233569514 -389.233569514 Force two-norm initial, final = 0.101115 8.11222e-11 Force max component initial, final = 0.0617115 7.30361e-11 Final line search alpha, max atom move = 1 7.30361e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38306 | 0.38306 | 0.38306 | 0.0 | 84.47 Neigh | 0.0054624 | 0.0054624 | 0.0054624 | 0.0 | 1.20 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 3.33 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.16 Other | | 0.04901 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 236104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236104 -389.2608 -389.2608 25.613577 39.492966 -25.556124 62.903891 -389.2608 0 236200 -389.26098 -389.26098 -0.018851134 -0.080029959 0.04269776 -0.019221202 -389.26098 0 236300 -389.26098 -389.26098 -0.071010329 -0.16510424 -0.038039799 -0.0098869535 -389.26098 0 236385 -389.26098 -389.26098 7.7194487e-05 -7.781802e-05 6.3808418e-06 0.00030302064 -389.26098 0 Loop time of 0.16543 on 1 procs for 281 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260795103 -389.260980136 -389.260980136 Force two-norm initial, final = 0.108724 1.75807e-06 Force max component initial, final = 0.0747496 4.08792e-07 Final line search alpha, max atom move = 1 4.08792e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13975 | 0.13975 | 0.13975 | 0.0 | 84.48 Neigh | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 1.53 Comm | 0.005579 | 0.005579 | 0.005579 | 0.0 | 3.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.14 Other | | 0.01729 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 236385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236385 -389.29719 -389.29719 73.305708 124.66459 -9.8967867 105.14932 -389.29719 0 236400 -389.2974 -389.2974 -1.6533606 11.840988 -13.919836 -2.881233 -389.2974 0 236500 -389.29741 -389.29741 -3.4757714 -4.3141928 -4.4901469 -1.6229745 -389.29741 0 236600 -389.29741 -389.29741 -1.6168171 -2.0638083 -2.1283119 -0.65833108 -389.29741 0 236700 -389.29741 -389.29741 -1.1163853 0.60811345 -2.2970879 -1.6601813 -389.29741 0 236800 -389.29742 -389.29742 -0.5264963 -0.6188531 -0.44168913 -0.51894668 -389.29742 0 236900 -389.29742 -389.29742 -0.03955928 -0.074440592 -0.007888144 -0.036349105 -389.29742 0 237000 -389.29742 -389.29742 -0.023964716 -0.050737527 0.0011608658 -0.022317487 -389.29742 0 237023 -389.29742 -389.29742 0.021737743 0.020687569 0.023731484 0.020794177 -389.29742 0 Loop time of 0.388542 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29718661 -389.297415055 -389.297415055 Force two-norm initial, final = 0.202563 5.39172e-05 Force max component initial, final = 0.148146 2.82068e-05 Final line search alpha, max atom move = 1 2.82068e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33067 | 0.33067 | 0.33067 | 0.0 | 85.10 Neigh | 0.0027587 | 0.0027587 | 0.0027587 | 0.0 | 0.71 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 3.30 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.16 Other | | 0.04153 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 237023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237023 -389.33743 -389.33743 15.393087 92.906026 -23.05514 -23.671624 -389.33743 0 237100 -389.33775 -389.33775 -0.037087786 -0.01659289 -0.063387203 -0.031283264 -389.33775 0 237196 -389.33775 -389.33775 0.00011682236 -0.0011588979 0.001548454 -3.9089008e-05 -389.33775 0 Loop time of 0.127162 on 1 procs for 173 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 = -389.33742553 -389.337747171 -389.337747171 Force two-norm initial, final = 0.136913 4.687e-06 Force max component initial, final = 0.110416 1.8404e-06 Final line search alpha, max atom move = 1 1.8404e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10305 | 0.10305 | 0.10305 | 0.0 | 81.04 Neigh | 0.0054526 | 0.0054526 | 0.0054526 | 0.0 | 4.29 Comm | 0.0045724 | 0.0045724 | 0.0045724 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.15 Other | | 0.01387 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 15 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 : 237196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237196 -389.37584 -389.37584 -126.8531 -34.983491 -47.824293 -297.7515 -389.37584 0 237200 -389.37611 -389.37611 -334.09864 -439.24259 -437.16695 -125.8864 -389.37611 0 237300 -389.37709 -389.37709 -1.8931567 3.6274948 4.5588293 -13.865794 -389.37709 0 237400 -389.37711 -389.37711 -0.080683818 0.015585693 -0.23891677 -0.018720381 -389.37711 0 237500 -389.37711 -389.37711 -0.22248267 -0.41247739 0.18404553 -0.43901616 -389.37711 0 237600 -389.37711 -389.37711 -0.072582835 -0.052344582 -0.12137989 -0.044024032 -389.37711 0 237700 -389.37711 -389.37711 -0.036548882 -0.031954534 -0.040312088 -0.037380023 -389.37711 0 237800 -389.37711 -389.37711 -4.7418974e-05 0.00010869616 -0.00015574716 -9.5205919e-05 -389.37711 0 237900 -389.37711 -389.37711 -4.5241488e-07 -6.479607e-06 2.8239505e-05 -2.3117143e-05 -389.37711 0 237908 -389.37711 -389.37711 6.6756099e-08 -2.2100609e-07 3.0728203e-07 1.1399236e-07 -389.37711 0 Loop time of 0.493387 on 1 procs for 712 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 = -389.375837054 -389.377114212 -389.377114212 Force two-norm initial, final = 0.373304 6.17382e-09 Force max component initial, final = 0.353874 1.35807e-09 Final line search alpha, max atom move = 1 1.35807e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39154 | 0.39154 | 0.39154 | 0.0 | 79.36 Neigh | 0.024165 | 0.024165 | 0.024165 | 0.0 | 4.90 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 3.49 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.14 Other | | 0.05963 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 237908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237908 -389.41143 -389.41143 -121.11562 -47.031675 -46.402814 -269.91238 -389.41143 0 238000 -389.41245 -389.41245 0.040971747 1.6708662 -3.7252039 2.1772529 -389.41245 0 238100 -389.41246 -389.41246 1.1951149 0.36655206 1.5550617 1.6637309 -389.41246 0 238200 -389.41246 -389.41246 0.46960596 0.45823867 0.31507851 0.63550069 -389.41246 0 238300 -389.41246 -389.41246 0.17105225 0.065017331 0.13529676 0.31284266 -389.41246 0 238400 -389.41246 -389.41246 0.063806708 0.044384661 0.01319854 0.13383692 -389.41246 0 238407 -389.41246 -389.41246 -0.015787899 -0.017813031 -0.041702434 0.012151769 -389.41246 0 Loop time of 0.317358 on 1 procs for 499 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 = -389.411434024 -389.41245674 -389.41245674 Force two-norm initial, final = 0.341156 6.62552e-05 Force max component initial, final = 0.320709 4.95364e-05 Final line search alpha, max atom move = 1 4.95364e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25813 | 0.25813 | 0.25813 | 0.0 | 81.34 Neigh | 0.014388 | 0.014388 | 0.014388 | 0.0 | 4.53 Comm | 0.011476 | 0.011476 | 0.011476 | 0.0 | 3.62 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.14 Other | | 0.03284 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 Neighbor list builds = 47 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 : 238407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238407 -389.43521 -389.43521 -55.772111 -28.553679 -37.242388 -101.52027 -389.43521 0 238500 -389.43547 -389.43547 -3.0156074 -2.7771845 -1.3119865 -4.9576512 -389.43547 0 238600 -389.43548 -389.43548 -1.3721833 -2.5096949 -0.6596742 -0.94718089 -389.43548 0 238700 -389.43548 -389.43548 -1.8621631 -2.6971361 -2.0995664 -0.78978694 -389.43548 0 238800 -389.43548 -389.43548 0.11475611 -0.010814905 -0.19476658 0.54984982 -389.43548 0 238900 -389.43548 -389.43548 0.00038398984 -0.01005359 0.012456491 -0.0012509321 -389.43548 0 239000 -389.43548 -389.43548 -2.9397652e-05 0.00013005088 0.00035835169 -0.00057659553 -389.43548 0 239100 -389.43548 -389.43548 -7.2783752e-09 -1.9078128e-05 5.123953e-06 1.393234e-05 -389.43548 0 239200 -389.43548 -389.43548 -5.7342043e-08 -2.874478e-08 -1.210779e-07 -2.2203447e-08 -389.43548 0 239226 -389.43548 -389.43548 -1.4938267e-08 -3.3727951e-08 -3.0150915e-08 1.9064064e-08 -389.43548 0 Loop time of 0.533293 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 = -389.435206801 -389.435481959 -389.435481959 Force two-norm initial, final = 0.142317 6.32344e-11 Force max component initial, final = 0.1206 4.00615e-11 Final line search alpha, max atom move = 1 4.00615e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44397 | 0.44397 | 0.44397 | 0.0 | 83.25 Neigh | 0.012677 | 0.012677 | 0.012677 | 0.0 | 2.38 Comm | 0.018028 | 0.018028 | 0.018028 | 0.0 | 3.38 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.15 Other | | 0.0577 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 239226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239226 -389.44028 -389.44028 -54.100571 -51.044803 -44.293982 -66.962929 -389.44028 0 239300 -389.44036 -389.44036 -0.20603761 -0.3412701 -0.64622231 0.3693796 -389.44036 0 239400 -389.44037 -389.44037 0.53235161 0.48737941 0.52251 0.58716541 -389.44037 0 239500 -389.44037 -389.44037 0.075315962 0.12903553 -0.17130772 0.26822007 -389.44037 0 239600 -389.44037 -389.44037 -0.34425164 -0.57355143 -0.24284463 -0.21635887 -389.44037 0 239668 -389.44037 -389.44037 -0.020949226 -0.013947327 -0.027339663 -0.021560686 -389.44037 0 Loop time of 0.309444 on 1 procs for 442 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 = -389.440283345 -389.440366714 -389.440366714 Force two-norm initial, final = 0.114986 4.66431e-05 Force max component initial, final = 0.0795395 3.24711e-05 Final line search alpha, max atom move = 1 3.24711e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25055 | 0.25055 | 0.25055 | 0.0 | 80.97 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 4.92 Comm | 0.010691 | 0.010691 | 0.010691 | 0.0 | 3.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.14 Other | | 0.03247 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 239668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239668 -389.42347 -389.42347 -94.188361 -112.51443 -39.414259 -130.63639 -389.42347 0 239700 -389.42355 -389.42355 -3.7813587 -6.3955933 -3.5143993 -1.4340836 -389.42355 0 239800 -389.42357 -389.42357 4.9185475 6.6541363 2.5022804 5.5992259 -389.42357 0 239900 -389.42357 -389.42357 0.026567541 0.016002266 0.064408433 -0.00070807693 -389.42357 0 240000 -389.42357 -389.42357 0.15946374 0.10283148 0.27056454 0.1049952 -389.42357 0 240100 -389.42357 -389.42357 -0.052313376 -0.036322875 -0.060177594 -0.06043966 -389.42357 0 240200 -389.42357 -389.42357 0.00016274189 0.00029451905 0.00021868825 -2.4981634e-05 -389.42357 0 240247 -389.42357 -389.42357 2.4397136e-06 0.00025367197 3.1416873e-05 -0.0002777697 -389.42357 0 Loop time of 0.348619 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423473713 -389.423566135 -389.423566135 Force two-norm initial, final = 0.210975 4.6714e-07 Force max component initial, final = 0.155155 3.29895e-07 Final line search alpha, max atom move = 1 3.29895e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28897 | 0.28897 | 0.28897 | 0.0 | 82.89 Neigh | 0.011763 | 0.011763 | 0.011763 | 0.0 | 3.37 Comm | 0.011854 | 0.011854 | 0.011854 | 0.0 | 3.40 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.14 Other | | 0.03541 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 240247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240247 -389.37625 -389.37625 27.464043 -24.932348 1.9577969 105.36668 -389.37625 0 240300 -389.37708 -389.37708 -13.064274 -13.181961 -13.319825 -12.691036 -389.37708 0 240400 -389.37708 -389.37708 -1.5342134 0.28323436 -3.5266495 -1.3592249 -389.37708 0 240500 -389.37708 -389.37708 -0.29587878 -0.15013428 0.27177137 -1.0092734 -389.37708 0 240600 -389.37708 -389.37708 3.8756831 3.8514609 6.3213943 1.454194 -389.37708 0 240700 -389.37709 -389.37709 0.0047297131 0.0011130731 0.0056038256 0.0074722406 -389.37709 0 240711 -389.37709 -389.37709 -0.07721793 -0.046911535 -0.057321021 -0.12742123 -389.37709 0 Loop time of 0.299689 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376247556 -389.377085087 -389.377085087 Force two-norm initial, final = 0.174566 0.000176332 Force max component initial, final = 0.125127 0.00015131 Final line search alpha, max atom move = 1 0.00015131 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2452 | 0.2452 | 0.2452 | 0.0 | 81.82 Neigh | 0.013133 | 0.013133 | 0.013133 | 0.0 | 4.38 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 3.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.15 Other | | 0.03063 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 240711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240711 -389.29981 -389.29981 198.58468 116.01688 58.76519 420.97196 -389.29981 0 240800 -389.30311 -389.30311 -16.371093 -16.955878 -30.852359 -1.3050423 -389.30311 0 240900 -389.30313 -389.30313 -0.32791531 -0.44737649 0.34578943 -0.88215885 -389.30313 0 241000 -389.30313 -389.30313 -0.25264145 -0.067816785 -0.15987293 -0.53023463 -389.30313 0 241100 -389.30313 -389.30313 0.1022596 0.16991111 -0.041496114 0.1783638 -389.30313 0 241200 -389.30313 -389.30313 0.00071266562 0.02441637 -0.01500585 -0.0072725236 -389.30313 0 241300 -389.30313 -389.30313 -6.6931145e-05 -0.00020139244 -0.00027029096 0.00027088996 -389.30313 0 241400 -389.30313 -389.30313 -4.9331139e-06 -5.6060737e-06 -5.1258833e-06 -4.0673847e-06 -389.30313 0 241438 -389.30313 -389.30313 -1.0957688e-07 -7.1515436e-08 -1.1511483e-07 -1.4210036e-07 -389.30313 0 Loop time of 0.480806 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 = -389.299810568 -389.303128489 -389.303128489 Force two-norm initial, final = 0.568058 3.09975e-10 Force max component initial, final = 0.49994 1.68751e-10 Final line search alpha, max atom move = 1 1.68751e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39123 | 0.39123 | 0.39123 | 0.0 | 81.37 Neigh | 0.022457 | 0.022457 | 0.022457 | 0.0 | 4.67 Comm | 0.016595 | 0.016595 | 0.016595 | 0.0 | 3.45 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.14 Other | | 0.0497 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241438 -389.20353 -389.20353 298.00368 172.83291 77.440406 643.73771 -389.20353 0 241500 -389.20937 -389.20937 -6.4285517 -6.4022113 -6.687486 -6.1959577 -389.20937 0 241600 -389.20947 -389.20947 -0.48177651 -0.54886778 -1.3029018 0.40644005 -389.20947 0 241700 -389.20948 -389.20948 -0.49701601 0.032484738 -0.017685432 -1.5058473 -389.20948 0 241800 -389.20948 -389.20948 -0.066514205 -0.075495569 -0.065625504 -0.058421541 -389.20948 0 241900 -389.20948 -389.20948 0.0018346014 0.00071344638 0.0014899783 0.0033003795 -389.20948 0 242000 -389.20948 -389.20948 0.00032832653 0.00032668261 0.00033469455 0.00032360242 -389.20948 0 242100 -389.20948 -389.20948 2.0657239e-07 -2.3683986e-06 3.3617697e-05 -3.0629581e-05 -389.20948 0 242200 -389.20948 -389.20948 7.157752e-08 1.270393e-06 1.4140216e-07 -1.1970626e-06 -389.20948 0 242300 -389.20948 -389.20948 -9.7781174e-11 -2.8238704e-08 -5.4955673e-09 3.3440928e-08 -389.20948 0 242306 -389.20948 -389.20948 3.7660646e-10 5.8133704e-10 1.6010939e-09 -1.0526115e-09 -389.20948 0 Loop time of 0.554121 on 1 procs for 868 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2035271 -389.209475333 -389.209475333 Force two-norm initial, final = 0.848085 8.54666e-12 Force max component initial, final = 0.764694 2.32328e-12 Final line search alpha, max atom move = 1 2.32328e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45334 | 0.45334 | 0.45334 | 0.0 | 81.81 Neigh | 0.023875 | 0.023875 | 0.023875 | 0.0 | 4.31 Comm | 0.019105 | 0.019105 | 0.019105 | 0.0 | 3.45 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.14 Other | | 0.05683 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 74 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 : 242306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242306 -389.09329 -389.09329 324.51311 131.06979 70.796416 771.67311 -389.09329 0 242400 -389.10109 -389.10109 1.1224846 3.6689243 12.309161 -12.610632 -389.10109 0 242500 -389.10116 -389.10116 3.0527485 1.5091007 4.4158722 3.2332726 -389.10116 0 242600 -389.10116 -389.10116 0.21912403 0.2469613 0.062554027 0.34785676 -389.10116 0 242700 -389.10116 -389.10116 0.092547093 0.13222397 0.11698696 0.028430342 -389.10116 0 242800 -389.10116 -389.10116 -0.0003819962 -0.0010474501 -0.00079225112 0.00069371268 -389.10116 0 242900 -389.10116 -389.10116 -0.00050181897 -0.0010360563 0.00053741753 -0.0010068182 -389.10116 0 243000 -389.10116 -389.10116 0.00099775305 0.00059463022 0.00086213941 0.0015364895 -389.10116 0 243100 -389.10116 -389.10116 -4.3048214e-05 -4.4144791e-05 -4.1270985e-05 -4.3728868e-05 -389.10116 0 243196 -389.10116 -389.10116 -2.7427877e-08 -2.4744503e-08 -1.3321985e-08 -4.4217143e-08 -389.10116 0 Loop time of 0.563356 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093290532 -389.101163928 -389.101163928 Force two-norm initial, final = 0.987958 6.62405e-11 Force max component initial, final = 0.91703 5.2538e-11 Final line search alpha, max atom move = 1 5.2538e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45443 | 0.45443 | 0.45443 | 0.0 | 80.67 Neigh | 0.030613 | 0.030613 | 0.030613 | 0.0 | 5.43 Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 3.50 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.14 Other | | 0.05765 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 243196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243196 -388.97727 -388.97727 415.50601 213.40984 143.23245 889.87573 -388.97727 0 243200 -388.97971 -388.97971 -241.59125 -602.98879 -755.33336 633.54839 -388.97971 0 243300 -388.98771 -388.98771 -5.8683786 1.9696973 33.393718 -52.968551 -388.98771 0 243400 -388.9878 -388.9878 2.9016267 4.0241421 7.4296585 -2.7489205 -388.9878 0 243500 -388.9878 -388.9878 -0.89888065 -1.4566335 -0.81038747 -0.429621 -388.9878 0 243600 -388.9878 -388.9878 -0.001349005 -0.00050429601 -0.0014483975 -0.0020943214 -388.9878 0 243700 -388.9878 -388.9878 -0.00027860147 -0.00027225141 -0.00029222297 -0.00027133003 -388.9878 0 243772 -388.9878 -388.9878 -3.4106499e-05 -3.0669995e-05 -3.8100597e-05 -3.3548906e-05 -388.9878 0 Loop time of 0.435666 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.97726814 -388.987800495 -388.987800495 Force two-norm initial, final = 1.15457 7.06373e-08 Force max component initial, final = 1.05802 4.53271e-08 Final line search alpha, max atom move = 1 4.53271e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32315 | 0.32315 | 0.32315 | 0.0 | 74.17 Neigh | 0.052156 | 0.052156 | 0.052156 | 0.0 | 11.97 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 3.81 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.04308 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 136 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 : 243772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243772 -388.87089 -388.87089 526.61496 343.09884 246.09738 990.64868 -388.87089 0 243800 -388.88226 -388.88226 21.840712 45.989738 5.33356 14.198838 -388.88226 0 243900 -388.88328 -388.88328 1.7008198 -5.51371 8.8081953 1.8079741 -388.88328 0 244000 -388.88332 -388.88332 -1.0190128 -0.53593126 -1.3252373 -1.1958697 -388.88332 0 244100 -388.88332 -388.88332 0.14541067 0.026260886 0.33232214 0.077648993 -388.88332 0 244200 -388.88332 -388.88332 -0.071476769 -0.13053501 -0.049788738 -0.034106563 -388.88332 0 244300 -388.88332 -388.88332 -0.01226929 -0.0094763763 -0.015182825 -0.01214867 -388.88332 0 244400 -388.88332 -388.88332 -0.011623801 -0.042442653 -0.016546802 0.024118051 -388.88332 0 244500 -388.88332 -388.88332 -0.018507736 -0.020996161 -0.011957093 -0.022569953 -388.88332 0 244600 -388.88332 -388.88332 0.00065270285 0.00081814513 0.0005850814 0.00055488203 -388.88332 0 244700 -388.88332 -388.88332 6.1994393e-05 2.1922408e-05 6.8451661e-05 9.5609111e-05 -388.88332 0 244724 -388.88332 -388.88332 2.2989955e-06 -5.2052401e-07 4.1069085e-06 3.310602e-06 -388.88332 0 Loop time of 0.627493 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870891238 -388.883320778 -388.883320778 Force two-norm initial, final = 1.32967 7.39795e-09 Force max component initial, final = 1.17872 4.89041e-09 Final line search alpha, max atom move = 1 4.89041e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50452 | 0.50452 | 0.50452 | 0.0 | 80.40 Neigh | 0.034261 | 0.034261 | 0.034261 | 0.0 | 5.46 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.54 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.15 Other | | 0.06536 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 244724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244724 -388.78368 -388.78368 420.41595 332.56299 132.95432 795.73053 -388.78368 0 244800 -388.79332 -388.79332 -13.952604 -28.504411 -3.6766631 -9.6767376 -388.79332 0 244900 -388.79353 -388.79353 3.460036 2.611215 2.0998133 5.6690796 -388.79353 0 245000 -388.79354 -388.79354 0.082270281 -0.037746918 0.032106351 0.25245141 -388.79354 0 245100 -388.79354 -388.79354 -0.010749968 -0.0086458052 -0.062123197 0.038519098 -388.79354 0 245200 -388.79354 -388.79354 0.00077841462 0.00071794324 0.00085122099 0.00076607964 -388.79354 0 245300 -388.79354 -388.79354 7.9847319e-06 7.9016431e-06 9.2042072e-06 6.8483453e-06 -388.79354 0 245334 -388.79354 -388.79354 -1.0684394e-07 -2.6184839e-07 6.1306563e-08 -1.1999e-07 -388.79354 0 Loop time of 0.426155 on 1 procs for 610 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783682977 -388.793537479 -388.793537479 Force two-norm initial, final = 1.08262 4.16593e-10 Force max component initial, final = 0.947654 3.12072e-10 Final line search alpha, max atom move = 1 3.12072e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33121 | 0.33121 | 0.33121 | 0.0 | 77.72 Neigh | 0.035643 | 0.035643 | 0.035643 | 0.0 | 8.36 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 3.67 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.14 Other | | 0.04293 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 245334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245334 -388.70967 -388.70967 362.65834 289.43944 115.05498 683.48061 -388.70967 0 245400 -388.71849 -388.71849 -5.1292738 -8.5229432 -12.884896 6.020018 -388.71849 0 245500 -388.71875 -388.71875 0.81049479 0.41589436 1.3209527 0.69463734 -388.71875 0 245600 -388.71877 -388.71877 -0.67971799 -0.79840107 -0.79326589 -0.447487 -388.71877 0 245700 -388.71877 -388.71877 0.035373195 -0.15911012 0.023617664 0.24161204 -388.71877 0 245800 -388.71877 -388.71877 0.14240839 0.17647664 0.14910529 0.10164324 -388.71877 0 245900 -388.71877 -388.71877 0.15392505 0.14866255 0.14585282 0.16725977 -388.71877 0 246000 -388.71877 -388.71877 0.0026959373 0.0018010314 0.0013081961 0.0049785846 -388.71877 0 246100 -388.71877 -388.71877 2.6268613e-05 0.00080155644 -0.0029613164 0.0022385658 -388.71877 0 246113 -388.71877 -388.71877 -5.3826602e-06 7.4777325e-06 -2.8844792e-05 5.2190792e-06 -388.71877 0 Loop time of 0.527735 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709672132 -388.718771167 -388.718771167 Force two-norm initial, final = 0.932218 1.20103e-07 Force max component initial, final = 0.81463 3.44136e-08 Final line search alpha, max atom move = 1 3.44136e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41575 | 0.41575 | 0.41575 | 0.0 | 78.78 Neigh | 0.037517 | 0.037517 | 0.037517 | 0.0 | 7.11 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 3.61 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.14 Other | | 0.05455 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 114 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 : 246113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246113 -388.6544 -388.6544 313.97412 287.80987 106.70651 547.40598 -388.6544 0 246200 -388.66354 -388.66354 -10.45686 -13.925279 15.497281 -32.942582 -388.66354 0 246300 -388.66405 -388.66405 0.098624278 -0.79236226 1.0549084 0.03332666 -388.66405 0 246400 -388.66407 -388.66407 2.6201438 3.9994468 0.22679427 3.6341902 -388.66407 0 246500 -388.66408 -388.66408 -0.17421981 -0.69539468 -1.9364634 2.1091987 -388.66408 0 246600 -388.66408 -388.66408 0.24651205 0.32440813 0.15135409 0.26377394 -388.66408 0 246700 -388.66408 -388.66408 0.14815399 0.011151204 0.20591071 0.22740005 -388.66408 0 246800 -388.66408 -388.66408 0.25882144 0.30778318 0.19788671 0.27079441 -388.66408 0 246900 -388.66408 -388.66408 0.00084578915 0.00064957331 0.007633955 -0.0057461608 -388.66408 0 247000 -388.66408 -388.66408 0.03654751 0.035197619 0.039758713 0.034686197 -388.66408 0 247100 -388.66408 -388.66408 0.0020768958 0.00073742776 0.0029944602 0.0024987995 -388.66408 0 247200 -388.66408 -388.66408 2.8753648e-06 0.00044564492 -0.00024722777 -0.00018979106 -388.66408 0 247243 -388.66408 -388.66408 -3.455736e-06 7.6458399e-05 4.2387261e-05 -0.00012921287 -388.66408 0 Loop time of 0.720536 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654404186 -388.664084405 -388.664084405 Force two-norm initial, final = 0.779561 1.87292e-07 Force max component initial, final = 0.653015 1.54103e-07 Final line search alpha, max atom move = 1 1.54103e-07 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 80.96 Neigh | 0.034976 | 0.034976 | 0.034976 | 0.0 | 4.85 Comm | 0.025453 | 0.025453 | 0.025453 | 0.0 | 3.53 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.15 Other | | 0.07548 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14231 ave 14231 max 14231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14231 Ave neighs/atom = 122.681 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 : 247243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247243 -388.62125 -388.62125 227.54087 269.42601 58.510231 354.68637 -388.62125 0 247300 -388.62642 -388.62642 -172.29628 -124.9023 -233.27199 -158.71455 -388.62642 0 247400 -388.62706 -388.62706 -19.117924 -33.575312 -3.9757106 -19.802749 -388.62706 0 247500 -388.62708 -388.62708 -0.89717376 -2.2517871 -0.72417868 0.28444447 -388.62708 0 247600 -388.62708 -388.62708 0.13648047 -0.4885796 1.1627951 -0.26477412 -388.62708 0 247700 -388.62708 -388.62708 0.19568447 0.20055071 0.19591173 0.19059098 -388.62708 0 247800 -388.62708 -388.62708 4.3418624e-05 0.00012668848 -3.7330474e-05 4.0897863e-05 -388.62708 0 247838 -388.62708 -388.62708 3.6599794e-07 -1.1594821e-05 1.1855155e-05 8.3765933e-07 -388.62708 0 Loop time of 0.3858 on 1 procs for 595 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62124831 -388.627083134 -388.627083134 Force two-norm initial, final = 0.560026 2.37169e-08 Force max component initial, final = 0.423571 1.41715e-08 Final line search alpha, max atom move = 1 1.41715e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31041 | 0.31041 | 0.31041 | 0.0 | 80.46 Neigh | 0.020803 | 0.020803 | 0.020803 | 0.0 | 5.39 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 3.55 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.15 Other | | 0.04019 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 247838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247838 -388.60146 -388.60146 264.21164 356.04393 3.9952056 432.5958 -388.60146 0 247900 -388.60742 -388.60742 -3.9346997 -0.71098553 -8.3230538 -2.7700599 -388.60742 0 248000 -388.608 -388.608 49.983731 108.17007 -15.950064 57.731183 -388.608 0 248100 -388.60869 -388.60869 -1.6447325 -1.6157755 -2.0135012 -1.3049208 -388.60869 0 248200 -388.60876 -388.60876 0.17318356 2.1356007 -0.49276212 -1.1232879 -388.60876 0 248300 -388.60878 -388.60878 -3.7193338 -3.5652359 -3.4168935 -4.1758722 -388.60878 0 248400 -388.60878 -388.60878 -0.9893873 -0.48399901 -1.4000179 -1.0841449 -388.60878 0 248500 -388.60878 -388.60878 -0.042489323 -0.021809752 -0.037405971 -0.068252247 -388.60878 0 248600 -388.60878 -388.60878 0.0053989788 0.017276438 0.012639638 -0.013719139 -388.60878 0 248700 -388.60878 -388.60878 0.0089619165 0.0091933193 0.0093003974 0.0083920328 -388.60878 0 248800 -388.60878 -388.60878 0.0004977622 -0.00049066286 0.0036588353 -0.0016748859 -388.60878 0 248900 -388.60878 -388.60878 2.1189657e-05 -0.00042055573 -0.00015671541 0.00064084012 -388.60878 0 249000 -388.60878 -388.60878 5.3926683e-06 1.4146978e-05 9.8520746e-06 -7.8210476e-06 -388.60878 0 249100 -388.60878 -388.60878 1.7170151e-07 2.8427056e-07 -3.7282929e-07 6.0366324e-07 -388.60878 0 249200 -388.60878 -388.60878 -2.9844256e-09 2.3630819e-08 -1.8829006e-08 -1.3755089e-08 -388.60878 0 249203 -388.60878 -388.60878 1.378202e-08 -5.598208e-09 1.7032242e-08 2.9912028e-08 -388.60878 0 Loop time of 0.976657 on 1 procs for 1365 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 = -388.601457717 -388.608781994 -388.608781994 Force two-norm initial, final = 0.683913 4.29259e-11 Force max component initial, final = 0.517009 3.57409e-11 Final line search alpha, max atom move = 1 3.57409e-11 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82224 | 0.82224 | 0.82224 | 0.0 | 84.19 Neigh | 0.029639 | 0.029639 | 0.029639 | 0.0 | 3.03 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 3.08 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.03 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.14 Other | | 0.09301 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 249203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249203 -388.60774 -388.60774 165.57194 151.47539 39.248703 305.99172 -388.60774 0 249300 -388.6162 -388.6162 9.9550496 9.7316534 8.326159 11.807336 -388.6162 0 249400 -388.61637 -388.61637 -8.7826078 -5.7266165 -14.601878 -6.0193285 -388.61637 0 249500 -388.61637 -388.61637 -0.88621044 -0.55021549 -1.0946124 -1.0138035 -388.61637 0 249600 -388.61638 -388.61638 0.033050117 0.033925372 0.036342016 0.028882963 -388.61638 0 249700 -388.61638 -388.61638 0.0016990532 -0.0029655774 0.0069411439 0.0011215931 -388.61638 0 249800 -388.61638 -388.61638 1.6180114e-06 2.9831815e-06 1.0034732e-06 8.6737958e-07 -388.61638 0 249879 -388.61638 -388.61638 -1.8540476e-07 2.3447847e-06 -2.718788e-06 -1.8221092e-07 -388.61638 0 Loop time of 0.47415 on 1 procs for 676 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 = -388.607737742 -388.616375204 -388.616375204 Force two-norm initial, final = 0.418692 4.69385e-09 Force max component initial, final = 0.366333 3.26045e-09 Final line search alpha, max atom move = 1 3.26045e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3583 | 0.3583 | 0.3583 | 0.0 | 75.57 Neigh | 0.04924 | 0.04924 | 0.04924 | 0.0 | 10.38 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 3.85 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.14 Other | | 0.04754 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249879 -388.61931 -388.61931 84.578124 75.647354 66.170772 111.91625 -388.61931 0 249900 -388.61956 -388.61956 -28.32474 -19.797676 -16.950782 -48.225762 -388.61956 0 250000 -388.61967 -388.61967 -0.32707418 1.8861367 -6.0595209 3.1921617 -388.61967 0 250100 -388.61967 -388.61967 0.43421647 0.40734301 0.66520736 0.23009902 -388.61967 0 250200 -388.61967 -388.61967 0.028943537 -0.10188337 0.099956423 0.088757559 -388.61967 0 250300 -388.61967 -388.61967 0.026515389 -0.083652748 0.039468449 0.12373047 -388.61967 0 250305 -388.61967 -388.61967 -0.014110097 -0.019742658 -0.015810996 -0.0067766353 -388.61967 0 Loop time of 0.288387 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619314663 -388.619670181 -388.619670181 Force two-norm initial, final = 0.183155 6.3813e-05 Force max component initial, final = 0.134195 2.36787e-05 Final line search alpha, max atom move = 1 2.36787e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22403 | 0.22403 | 0.22403 | 0.0 | 77.68 Neigh | 0.023599 | 0.023599 | 0.023599 | 0.0 | 8.18 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 3.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.14 Other | | 0.02962 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 250305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250305 -388.61847 -388.61847 -41.798761 -33.826491 -42.044835 -49.524958 -388.61847 0 250400 -388.61853 -388.61853 0.47043353 0.040479254 0.70209755 0.66872379 -388.61853 0 250500 -388.61853 -388.61853 0.53598381 1.3887819 -0.090015333 0.30918485 -388.61853 0 250600 -388.61853 -388.61853 0.012320544 0.0092636157 0.017628093 0.010069923 -388.61853 0 250700 -388.61853 -388.61853 0.017229039 0.01432735 0.018781878 0.01857789 -388.61853 0 250800 -388.61853 -388.61853 1.621734e-05 -5.9569585e-06 7.367645e-05 -1.906747e-05 -388.61853 0 250900 -388.61853 -388.61853 2.7372463e-05 4.0701325e-05 2.6004024e-05 1.541204e-05 -388.61853 0 250995 -388.61853 -388.61853 -3.2757866e-07 -2.6547564e-07 -4.5981238e-07 -2.5744795e-07 -388.61853 0 Loop time of 0.422326 on 1 procs for 690 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 = -388.618471526 -388.61853431 -388.61853431 Force two-norm initial, final = 0.0889423 1.15787e-09 Force max component initial, final = 0.0594008 5.51458e-10 Final line search alpha, max atom move = 1 5.51458e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35336 | 0.35336 | 0.35336 | 0.0 | 83.67 Neigh | 0.0071657 | 0.0071657 | 0.0071657 | 0.0 | 1.70 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 3.46 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.15 Other | | 0.04642 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 250995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250995 -388.61222 -388.61222 -159.2478 -126.15369 -113.77137 -237.81833 -388.61222 0 251000 -388.61284 -388.61284 55.179043 -50.112435 17.033244 198.61632 -388.61284 0 251100 -388.61557 -388.61557 -15.641716 -9.9965458 22.089122 -59.017725 -388.61557 0 251200 -388.61579 -388.61579 2.8231331 2.190035 1.1383368 5.1410275 -388.61579 0 251300 -388.6158 -388.6158 -0.092412628 -1.678972 0.3908856 1.0108485 -388.6158 0 251400 -388.6158 -388.6158 -0.055059404 0.070215487 -0.18945882 -0.045934876 -388.6158 0 251491 -388.6158 -388.6158 -0.00061267126 0.0012776264 -0.0088258194 0.0057101793 -388.6158 0 Loop time of 0.363837 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612219508 -388.615804991 -388.615804991 Force two-norm initial, final = 0.3549 1.79817e-05 Force max component initial, final = 0.285209 1.05722e-05 Final line search alpha, max atom move = 1 1.05722e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26463 | 0.26463 | 0.26463 | 0.0 | 72.73 Neigh | 0.04879 | 0.04879 | 0.04879 | 0.0 | 13.41 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 3.94 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.13 Other | | 0.03552 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251491 -388.61339 -388.61339 -263.15996 -282.89262 -99.805969 -406.78129 -388.61339 0 251500 -388.61551 -388.61551 -338.13284 -368.6967 -460.21684 -185.48497 -388.61551 0 251600 -388.61891 -388.61891 3.6438138 14.290859 -23.510156 20.150738 -388.61891 0 251700 -388.61903 -388.61903 0.63666 -0.78315645 -1.0460708 3.7392072 -388.61903 0 251800 -388.61904 -388.61904 0.25978331 -0.044281833 0.59282092 0.23081085 -388.61904 0 251900 -388.61904 -388.61904 -0.051773023 0.11742258 -0.039365604 -0.23337604 -388.61904 0 252000 -388.61904 -388.61904 0.00034151956 0.0013104796 0.00045525848 -0.00074117945 -388.61904 0 252018 -388.61904 -388.61904 -0.00053070812 -0.005655921 0.0011028931 0.0029609035 -388.61904 0 Loop time of 0.377651 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613387444 -388.619039687 -388.619039687 Force two-norm initial, final = 0.614416 7.82146e-06 Force max component initial, final = 0.487278 6.76939e-06 Final line search alpha, max atom move = 1 6.76939e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28319 | 0.28319 | 0.28319 | 0.0 | 74.99 Neigh | 0.041614 | 0.041614 | 0.041614 | 0.0 | 11.02 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.84 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.14 Other | | 0.03771 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 127 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 : 252018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252018 -388.63244 -388.63244 -334.49034 -406.77419 -78.32338 -518.37344 -388.63244 0 252100 -388.64135 -388.64135 30.917683 57.076533 83.747816 -48.071301 -388.64135 0 252200 -388.64223 -388.64223 -0.44738995 -0.86423529 -2.2390127 1.7610782 -388.64223 0 252300 -388.64226 -388.64226 2.553544 1.286232 4.953692 1.420708 -388.64226 0 252400 -388.64226 -388.64226 -0.23211849 0.64505278 0.26017825 -1.6015865 -388.64226 0 252500 -388.64226 -388.64226 0.40212986 0.20405143 0.76781746 0.2345207 -388.64226 0 252600 -388.64226 -388.64226 0.27941281 0.28793197 0.39257381 0.15773266 -388.64226 0 252700 -388.64226 -388.64226 0.11016228 0.24370736 0.14267337 -0.055893877 -388.64226 0 252800 -388.64226 -388.64226 0.001187322 0.00085681969 0.0018625747 0.00084257148 -388.64226 0 252900 -388.64226 -388.64226 0.0003022219 0.0020564778 -0.0012921755 0.00014236341 -388.64226 0 253000 -388.64226 -388.64226 0.00011594809 -0.00056757544 0.00049698633 0.00041843339 -388.64226 0 253064 -388.64226 -388.64226 4.1987954e-05 5.0200049e-05 4.0215129e-05 3.5548684e-05 -388.64226 0 Loop time of 0.799891 on 1 procs for 1046 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 = -388.632442814 -388.642259503 -388.642259503 Force two-norm initial, final = 0.808245 9.91829e-08 Force max component initial, final = 0.620278 5.99972e-08 Final line search alpha, max atom move = 1 5.99972e-08 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64602 | 0.64602 | 0.64602 | 0.0 | 80.76 Neigh | 0.058519 | 0.058519 | 0.058519 | 0.0 | 7.32 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 3.18 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.12 Other | | 0.06876 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 171 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253064 -388.67768 -388.67768 -322.9628 -280.42779 -88.18908 -600.27154 -388.67768 0 253100 -388.68542 -388.68542 20.299825 -44.161672 81.93782 23.123328 -388.68542 0 253200 -388.68802 -388.68802 16.336502 12.167758 22.690779 14.15097 -388.68802 0 253300 -388.68814 -388.68814 -0.0010936042 -0.24241872 -0.22060763 0.45974553 -388.68814 0 253400 -388.68814 -388.68814 -0.0039568401 0.080711305 -0.10691295 0.014331126 -388.68814 0 253500 -388.68814 -388.68814 0.43309389 0.54347676 0.33610546 0.41969944 -388.68814 0 253593 -388.68814 -388.68814 0.0050857944 -0.011142593 0.030899113 -0.0044991364 -388.68814 0 Loop time of 0.342498 on 1 procs for 529 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677682757 -388.688140223 -388.688140223 Force two-norm initial, final = 0.818613 4.09589e-05 Force max component initial, final = 0.717309 3.68652e-05 Final line search alpha, max atom move = 1 3.68652e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28146 | 0.28146 | 0.28146 | 0.0 | 82.18 Neigh | 0.014568 | 0.014568 | 0.014568 | 0.0 | 4.25 Comm | 0.011491 | 0.011491 | 0.011491 | 0.0 | 3.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.14 Other | | 0.03441 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253593 -388.74662 -388.74662 -251.52449 -247.04147 -114.62203 -392.90996 -388.74662 0 253600 -388.7507 -388.7507 -48.071324 -43.743306 13.137679 -113.60835 -388.7507 0 253700 -388.75525 -388.75525 13.77959 22.861827 21.87353 -3.3965877 -388.75525 0 253800 -388.75555 -388.75555 1.854713 3.8979062 3.1743626 -1.5081298 -388.75555 0 253900 -388.75556 -388.75556 -0.00078753506 -0.93850604 2.0483872 -1.1122438 -388.75556 0 254000 -388.75556 -388.75556 0.12349145 0.18881989 0.33185412 -0.15019966 -388.75556 0 254100 -388.75556 -388.75556 0.27566263 0.56427154 -0.088969302 0.35168565 -388.75556 0 254200 -388.75556 -388.75556 -0.056948957 -0.05916273 -0.053518302 -0.058165838 -388.75556 0 254300 -388.75556 -388.75556 -5.573636e-05 0.00010938125 -0.00038899516 0.00011240482 -388.75556 0 254400 -388.75556 -388.75556 3.6615315e-08 -6.7523898e-06 -5.9797026e-07 7.460206e-06 -388.75556 0 254500 -388.75556 -388.75556 -1.4153085e-07 -1.4873901e-07 -1.4512868e-07 -1.3072485e-07 -388.75556 0 254600 -388.75556 -388.75556 5.153875e-10 -1.3483807e-09 3.3525277e-09 -4.5798449e-10 -388.75556 0 254659 -388.75556 -388.75556 -1.6176252e-09 -2.3474884e-09 -2.2541029e-09 -2.512842e-10 -388.75556 0 Loop time of 0.680651 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746619841 -388.755559507 -388.755559507 Force two-norm initial, final = 0.603542 4.35907e-12 Force max component initial, final = 0.468923 2.79902e-12 Final line search alpha, max atom move = 1 2.79902e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53581 | 0.53581 | 0.53581 | 0.0 | 78.72 Neigh | 0.049879 | 0.049879 | 0.049879 | 0.0 | 7.33 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 3.63 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.14 Other | | 0.06907 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 147 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254659 -388.8315 -388.8315 -290.39537 -254.23494 -122.96806 -493.98311 -388.8315 0 254700 -388.83844 -388.83844 27.243857 14.994967 42.268763 24.467841 -388.83844 0 254800 -388.83924 -388.83924 6.0602289 1.938234 16.47461 -0.23215775 -388.83924 0 254900 -388.83927 -388.83927 -3.2886422 -0.50078801 -3.5272962 -5.8378423 -388.83927 0 255000 -388.83927 -388.83927 -2.462723 -4.698183 -0.33670391 -2.3532822 -388.83927 0 255100 -388.83928 -388.83928 -0.26534803 -0.24095191 -0.60084098 0.045748817 -388.83928 0 255200 -388.83928 -388.83928 0.41898224 0.83529682 0.46650859 -0.0448587 -388.83928 0 255300 -388.83928 -388.83928 -0.0027348908 0.012936582 -0.043416774 0.022275519 -388.83928 0 255400 -388.83928 -388.83928 0.00022233746 0.00022542837 0.00023087828 0.00021070573 -388.83928 0 255500 -388.83928 -388.83928 -6.7132112e-08 -4.3398842e-08 -1.0651762e-07 -5.1479874e-08 -388.83928 0 255600 -388.83928 -388.83928 -2.0184717e-09 -3.8529286e-09 -1.4557717e-09 -7.4671462e-10 -388.83928 0 255615 -388.83928 -388.83928 -2.7655571e-09 -4.2972126e-09 2.3886481e-09 -6.3881067e-09 -388.83928 0 Loop time of 0.635108 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831500656 -388.839277645 -388.839277645 Force two-norm initial, final = 0.715435 1.01043e-11 Force max component initial, final = 0.588992 7.61687e-12 Final line search alpha, max atom move = 1 7.61687e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50049 | 0.50049 | 0.50049 | 0.0 | 78.80 Neigh | 0.044177 | 0.044177 | 0.044177 | 0.0 | 6.96 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 3.65 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.13 Other | | 0.06621 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 134 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 : 255615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255615 -388.92733 -388.92733 -371.23716 -351.38457 -162.28563 -600.04128 -388.92733 0 255700 -388.93837 -388.93837 -41.121953 -43.760879 -41.328396 -38.276583 -388.93837 0 255800 -388.93869 -388.93869 1.4308581 1.6834812 2.6643848 -0.055291781 -388.93869 0 255900 -388.93869 -388.93869 1.2393847 2.4985926 1.1346628 0.08489857 -388.93869 0 256000 -388.93869 -388.93869 -0.69079463 0.37070598 -4.8177598 2.3746699 -388.93869 0 256100 -388.9387 -388.9387 0.04577802 -0.11431732 0.023084812 0.22856656 -388.9387 0 256200 -388.9387 -388.9387 -0.023438414 0.004111502 0.0096600253 -0.084086771 -388.9387 0 256300 -388.9387 -388.9387 0.033476254 0.072371311 0.045807241 -0.017749791 -388.9387 0 256400 -388.9387 -388.9387 -0.0015279854 -0.0039233758 -0.0011545946 0.00049401433 -388.9387 0 256500 -388.9387 -388.9387 -0.00022964161 -1.7224918e-05 0.00093943273 -0.0016111326 -388.9387 0 256600 -388.9387 -388.9387 3.2677589e-05 -0.00029687316 1.4860654e-05 0.00038004528 -388.9387 0 256613 -388.9387 -388.9387 0.00025663627 5.272848e-05 0.00025872968 0.00045845065 -388.9387 0 Loop time of 0.709129 on 1 procs for 998 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927334388 -388.938695514 -388.938695514 Force two-norm initial, final = 0.891911 6.31332e-07 Force max component initial, final = 0.714917 5.46221e-07 Final line search alpha, max atom move = 1 5.46221e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53876 | 0.53876 | 0.53876 | 0.0 | 75.98 Neigh | 0.058298 | 0.058298 | 0.058298 | 0.0 | 8.22 Comm | 0.024192 | 0.024192 | 0.024192 | 0.0 | 3.41 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.14 Other | | 0.08669 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256613 -389.04862 -389.04862 -472.41666 -304.25978 -199.19905 -913.79115 -389.04862 0 256700 -389.06171 -389.06171 -3.627264 -9.369901 16.963876 -18.475767 -389.06171 0 256800 -389.06195 -389.06195 -0.84917145 -1.2090571 0.55917601 -1.8976332 -389.06195 0 256900 -389.06195 -389.06195 0.38686693 1.3574968 0.081028833 -0.27792488 -389.06195 0 257000 -389.06195 -389.06195 0.039715965 0.11252491 0.21629072 -0.20966773 -389.06195 0 257100 -389.06195 -389.06195 0.040677388 0.062376932 0.084473789 -0.024818556 -389.06195 0 257200 -389.06195 -389.06195 0.013456363 -0.0012653989 0.017492789 0.024141699 -389.06195 0 257300 -389.06195 -389.06195 0.0067477288 0.0035920385 0.010933745 0.0057174034 -389.06195 0 257400 -389.06195 -389.06195 -3.4496974e-06 4.1336407e-06 -1.0612965e-05 -3.8697682e-06 -389.06195 0 257500 -389.06195 -389.06195 4.4287239e-09 -1.8848697e-07 1.418637e-07 5.9909444e-08 -389.06195 0 257600 -389.06195 -389.06195 2.1405743e-08 3.7768533e-08 1.1382845e-08 1.5065851e-08 -389.06195 0 257684 -389.06195 -389.06195 3.6984728e-09 3.904447e-09 5.7982011e-09 1.3927705e-09 -389.06195 0 Loop time of 0.715946 on 1 procs for 1071 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 = -389.048615239 -389.061950911 -389.061950911 Force two-norm initial, final = 1.21293 1.03857e-11 Force max component initial, final = 1.08754 6.89421e-12 Final line search alpha, max atom move = 1 6.89421e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58303 | 0.58303 | 0.58303 | 0.0 | 81.44 Neigh | 0.026226 | 0.026226 | 0.026226 | 0.0 | 3.66 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 3.38 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.14 Other | | 0.08133 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257684 -389.18133 -389.18133 -335.80332 -127.17433 -105.67165 -774.56398 -389.18133 0 257700 -389.18876 -389.18876 -127.53957 -154.96417 -162.14533 -65.5092 -389.18876 0 257800 -389.19033 -389.19033 6.8953986 12.20029 2.0535699 6.4323363 -389.19033 0 257900 -389.19035 -389.19035 2.3667682 5.3037318 0.31009252 1.4864802 -389.19035 0 258000 -389.19036 -389.19036 -0.15108167 -1.8330742 -1.9904306 3.3702598 -389.19036 0 258100 -389.19037 -389.19037 -0.80079264 -0.43415433 -0.5543494 -1.4138742 -389.19037 0 258200 -389.19037 -389.19037 -0.011759268 0.0016342834 -0.022517506 -0.014394582 -389.19037 0 258300 -389.19037 -389.19037 -0.011875469 -0.044396287 0.0082614373 0.00050844224 -389.19037 0 258400 -389.19037 -389.19037 0.0043312122 0.0050908058 0.0040978849 0.0038049458 -389.19037 0 258500 -389.19037 -389.19037 0.00010209902 0.00010662102 0.00010168472 9.7991327e-05 -389.19037 0 258600 -389.19037 -389.19037 2.9200626e-07 1.6077856e-06 -7.6781577e-07 3.6048935e-08 -389.19037 0 258624 -389.19037 -389.19037 9.4375903e-07 8.2146413e-07 1.1408527e-06 8.6896026e-07 -389.19037 0 Loop time of 0.642269 on 1 procs for 940 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181328737 -389.19036642 -389.19036642 Force two-norm initial, final = 0.989285 2.00587e-09 Force max component initial, final = 0.920967 1.35575e-09 Final line search alpha, max atom move = 1 1.35575e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50568 | 0.50568 | 0.50568 | 0.0 | 78.73 Neigh | 0.044652 | 0.044652 | 0.044652 | 0.0 | 6.95 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 3.66 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.14 Other | | 0.06729 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 Neighbor list builds = 136 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 : 258624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258624 -389.30339 -389.30339 -243.90732 -48.369129 -52.976589 -630.37624 -389.30339 0 258700 -389.31003 -389.31003 -40.514499 -67.299206 -61.596033 7.3517406 -389.31003 0 258800 -389.31008 -389.31008 -1.9973243 -2.9219674 -2.8724185 -0.19758693 -389.31008 0 258900 -389.31009 -389.31009 2.1294809 2.3568961 2.3706376 1.6609089 -389.31009 0 259000 -389.31009 -389.31009 0.054607404 -0.24288856 0.41972783 -0.01301706 -389.31009 0 259100 -389.31009 -389.31009 0.0088778533 0.0089216085 0.009329317 0.0083826344 -389.31009 0 259200 -389.31009 -389.31009 0.0003922695 0.00035606316 0.00050570789 0.00031503743 -389.31009 0 259300 -389.31009 -389.31009 1.8442936e-05 3.805356e-05 -1.8949782e-05 3.6225031e-05 -389.31009 0 259389 -389.31009 -389.31009 1.2517864e-06 1.6941835e-06 1.1617949e-06 8.9938073e-07 -389.31009 0 Loop time of 0.497914 on 1 procs for 765 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 = -389.303387582 -389.310087507 -389.310087507 Force two-norm initial, final = 0.802932 2.68053e-09 Force max component initial, final = 0.749098 2.01196e-09 Final line search alpha, max atom move = 1 2.01196e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39416 | 0.39416 | 0.39416 | 0.0 | 79.16 Neigh | 0.034378 | 0.034378 | 0.034378 | 0.0 | 6.90 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.60 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.14 Other | | 0.05061 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 259389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259389 -389.40992 -389.40992 -247.8268 -111.96346 -103.59765 -527.91928 -389.40992 0 259400 -389.41433 -389.41433 34.977386 46.223894 55.037195 3.6710695 -389.41433 0 259500 -389.41512 -389.41512 2.0081216 1.5263429 2.1112692 2.3867528 -389.41512 0 259600 -389.41514 -389.41514 -2.5337029 -1.8749136 -4.2019751 -1.52422 -389.41514 0 259700 -389.41514 -389.41514 0.16965463 0.18683762 0.13295037 0.18917589 -389.41514 0 259800 -389.41514 -389.41514 0.014521186 -0.010345292 0.026081186 0.027827663 -389.41514 0 259807 -389.41514 -389.41514 -0.034425806 -0.056544203 -0.026265628 -0.020467587 -389.41514 0 Loop time of 0.338937 on 1 procs for 418 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 = -389.40991982 -389.415141941 -389.415141941 Force two-norm initial, final = 0.697806 0.000113475 Force max component initial, final = 0.627088 6.71287e-05 Final line search alpha, max atom move = 1 6.71287e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25741 | 0.25741 | 0.25741 | 0.0 | 75.95 Neigh | 0.040084 | 0.040084 | 0.040084 | 0.0 | 11.83 Comm | 0.011885 | 0.011885 | 0.011885 | 0.0 | 3.51 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.13 Other | | 0.02903 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 120 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 : 259807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259807 -389.49564 -389.49564 -103.11819 34.604937 -37.121523 -306.83798 -389.49564 0 259900 -389.49801 -389.49801 0.29081606 0.52504555 0.030401169 0.31700145 -389.49801 0 260000 -389.49802 -389.49802 -0.017750701 -0.022174745 -0.021432847 -0.0096445107 -389.49802 0 260100 -389.49802 -389.49802 -0.1352197 -0.12138016 -0.037040763 -0.24723818 -389.49802 0 260200 -389.49802 -389.49802 -0.031757559 -0.082264581 0.024667024 -0.037675119 -389.49802 0 260300 -389.49802 -389.49802 -0.0018866115 -0.019504132 -0.0032075031 0.0170518 -389.49802 0 260400 -389.49802 -389.49802 -0.010290614 -0.059897056 -0.0053138805 0.034339093 -389.49802 0 260500 -389.49802 -389.49802 0.036919129 0.024557068 0.063922213 0.022278107 -389.49802 0 260600 -389.49802 -389.49802 0.011854475 0.010865643 0.013139866 0.011557916 -389.49802 0 260647 -389.49802 -389.49802 -0.00032179824 -0.00015705933 -0.00039016728 -0.0004181681 -389.49802 0 Loop time of 0.514458 on 1 procs for 840 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495635234 -389.498022918 -389.498022918 Force two-norm initial, final = 0.4078 8.22585e-07 Force max component initial, final = 0.36433 4.96606e-07 Final line search alpha, max atom move = 1 4.96606e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42107 | 0.42107 | 0.42107 | 0.0 | 81.85 Neigh | 0.020352 | 0.020352 | 0.020352 | 0.0 | 3.96 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 3.52 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.15 Other | | 0.05403 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 56 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 : 260647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260647 -389.5495 -389.5495 -48.080248 84.557782 24.040692 -252.83922 -389.5495 0 260700 -389.55041 -389.55041 7.9355488 12.320916 4.8226926 6.663038 -389.55041 0 260800 -389.55044 -389.55044 -0.061174808 -0.10454281 0.50970139 -0.58868301 -389.55044 0 260900 -389.55044 -389.55044 -0.44824659 -0.9586681 0.30539374 -0.69146541 -389.55044 0 261000 -389.55044 -389.55044 0.49986346 1.02608 -1.0051384 1.4786488 -389.55044 0 261100 -389.55044 -389.55044 0.011455111 0.0098072055 0.0090409273 0.015517199 -389.55044 0 261120 -389.55044 -389.55044 0.0010950898 0.0014515152 -0.00015653854 0.0019902926 -389.55044 0 Loop time of 0.32749 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 = -389.549497228 -389.550436721 -389.550436721 Force two-norm initial, final = 0.332222 1.08011e-05 Force max component initial, final = 0.300156 2.75822e-06 Final line search alpha, max atom move = 1 2.75822e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26275 | 0.26275 | 0.26275 | 0.0 | 80.23 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 5.25 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 3.54 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.15 Other | | 0.03536 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 261120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261120 -389.56858 -389.56858 15.038558 61.900626 66.057784 -82.842736 -389.56858 0 261200 -389.56863 -389.56863 1.5662268 2.4784345 0.26012207 1.9601238 -389.56863 0 261300 -389.56863 -389.56863 0.15223223 0.22190107 0.15475854 0.080037084 -389.56863 0 261400 -389.56863 -389.56863 0.036904977 -0.014764125 0.025363847 0.10011521 -389.56863 0 261500 -389.56863 -389.56863 -0.0047760557 -0.001334777 -0.02255461 0.0095612196 -389.56863 0 261600 -389.56863 -389.56863 -0.0030874934 -0.0026787727 -0.0036685567 -0.0029151508 -389.56863 0 261642 -389.56863 -389.56863 -6.1719745e-06 -3.2061707e-05 6.6082671e-06 6.9375164e-06 -389.56863 0 Loop time of 0.332249 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56858322 -389.568632193 -389.568632193 Force two-norm initial, final = 0.146239 6.17003e-08 Force max component initial, final = 0.0983385 3.80564e-08 Final line search alpha, max atom move = 1 3.80564e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27674 | 0.27674 | 0.27674 | 0.0 | 83.29 Neigh | 0.0068517 | 0.0068517 | 0.0068517 | 0.0 | 2.06 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 3.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.15 Other | | 0.03659 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 261642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261642 -389.55728 -389.55728 94.756641 31.65549 97.507554 155.10688 -389.55728 0 261700 -389.55764 -389.55764 -0.83627576 -0.73284157 -0.7357023 -1.0402834 -389.55764 0 261800 -389.55764 -389.55764 -0.099832312 -0.066616526 -0.1394079 -0.093472509 -389.55764 0 261900 -389.55764 -389.55764 0.00095475897 0.0068531834 -0.0023382798 -0.0016506267 -389.55764 0 262000 -389.55764 -389.55764 3.3620904e-06 -1.7511521e-06 -0.00017620691 0.00018804433 -389.55764 0 262100 -389.55764 -389.55764 -9.1169251e-08 1.0063087e-06 -1.0497865e-06 -2.3002987e-07 -389.55764 0 262159 -389.55764 -389.55764 -1.0769134e-09 1.2714181e-08 4.5030924e-09 -2.0448014e-08 -389.55764 0 Loop time of 0.33595 on 1 procs for 517 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 = -389.557280344 -389.557642566 -389.557642566 Force two-norm initial, final = 0.230474 3.0125e-11 Force max component initial, final = 0.184122 2.42733e-11 Final line search alpha, max atom move = 1 2.42733e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27779 | 0.27779 | 0.27779 | 0.0 | 82.69 Neigh | 0.0079849 | 0.0079849 | 0.0079849 | 0.0 | 2.38 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.15 Other | | 0.03763 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 262159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262159 -389.52298 -389.52298 89.572729 -5.4251132 77.275468 196.86783 -389.52298 0 262200 -389.52373 -389.52373 -0.43177726 -19.94033 21.783056 -3.1380576 -389.52373 0 262300 -389.52376 -389.52376 -4.9873146 -6.405197 -10.65631 2.0995627 -389.52376 0 262400 -389.52377 -389.52377 -0.45529455 0.0022569053 -0.25684414 -1.1112964 -389.52377 0 262500 -389.52377 -389.52377 -0.25477389 -0.1370528 -0.21819433 -0.40907454 -389.52377 0 262600 -389.52377 -389.52377 -0.011272101 -0.0046071649 -0.022457601 -0.0067515361 -389.52377 0 262700 -389.52377 -389.52377 -0.00068992428 -0.00049240099 -0.0006620948 -0.00091527703 -389.52377 0 262800 -389.52377 -389.52377 -1.8827939e-05 -0.00021947212 0.00012751687 3.547144e-05 -389.52377 0 262802 -389.52377 -389.52377 -7.0187696e-06 -2.0249163e-05 -1.5294813e-05 1.4487667e-05 -389.52377 0 Loop time of 0.387389 on 1 procs for 643 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 = -389.522978009 -389.523771774 -389.523771774 Force two-norm initial, final = 0.270259 6.13489e-08 Force max component initial, final = 0.233721 2.40455e-08 Final line search alpha, max atom move = 1 2.40455e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31957 | 0.31957 | 0.31957 | 0.0 | 82.49 Neigh | 0.01235 | 0.01235 | 0.01235 | 0.0 | 3.19 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 3.49 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.15 Other | | 0.04125 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 262802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262802 -389.4783 -389.4783 -4.7814829 -15.266485 -128.32972 129.25176 -389.4783 0 262900 -389.47871 -389.47871 -4.5421533 -3.1809662 -7.4637744 -2.9817194 -389.47871 0 263000 -389.47871 -389.47871 -0.14526984 -0.0087864901 -0.32973929 -0.097283735 -389.47871 0 263100 -389.47871 -389.47871 -0.058315396 0.06327738 -0.23873609 0.00051252536 -389.47871 0 263200 -389.47871 -389.47871 -0.0085877791 -0.0091090486 -0.010303102 -0.0063511868 -389.47871 0 263300 -389.47871 -389.47871 0.0003528484 -0.00046806826 0.0069558753 -0.0054292618 -389.47871 0 263400 -389.47871 -389.47871 8.1806109e-07 9.5658585e-07 -2.0596937e-07 1.7035668e-06 -389.47871 0 263478 -389.47871 -389.47871 -9.2357546e-07 -7.9305406e-07 -1.1233749e-06 -8.542974e-07 -389.47871 0 Loop time of 0.42501 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478301829 -389.478714357 -389.478714357 Force two-norm initial, final = 0.229556 2.19715e-09 Force max component initial, final = 0.153469 1.3341e-09 Final line search alpha, max atom move = 1 1.3341e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.355 | 0.355 | 0.355 | 0.0 | 83.53 Neigh | 0.0080247 | 0.0080247 | 0.0080247 | 0.0 | 1.89 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.41 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.16 Other | | 0.0467 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 263478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263478 -389.41943 -389.41943 110.49238 -40.757045 80.022045 292.21214 -389.41943 0 263500 -389.42084 -389.42084 -29.787369 -38.907817 -7.8389019 -42.61539 -389.42084 0 263600 -389.42096 -389.42096 -0.096835346 -0.73470561 0.48440747 -0.040207898 -389.42096 0 263700 -389.42096 -389.42096 -0.31124273 -0.29207198 -0.57932268 -0.062333543 -389.42096 0 263800 -389.42096 -389.42096 0.015817298 -0.11242462 -0.17908731 0.33896382 -389.42096 0 263900 -389.42096 -389.42096 -0.081749596 -0.07304793 -0.11748464 -0.05471622 -389.42096 0 264000 -389.42096 -389.42096 -0.0002692287 -0.00035111695 0.00024104798 -0.00069761714 -389.42096 0 264100 -389.42096 -389.42096 -6.8038484e-06 5.769838e-05 -9.1446074e-05 1.3336149e-05 -389.42096 0 264200 -389.42096 -389.42096 1.3130952e-09 -3.7807823e-08 2.1578638e-08 2.0168471e-08 -389.42096 0 264300 -389.42096 -389.42096 2.2686064e-08 1.5590711e-08 2.8223854e-08 2.4243628e-08 -389.42096 0 264306 -389.42096 -389.42096 3.4652879e-09 -6.8985996e-10 5.8185505e-09 5.2671732e-09 -389.42096 0 Loop time of 0.541025 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419426791 -389.420959577 -389.420959577 Force two-norm initial, final = 0.390854 1.66368e-11 Force max component initial, final = 0.346968 6.90988e-12 Final line search alpha, max atom move = 1 6.90988e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44379 | 0.44379 | 0.44379 | 0.0 | 82.03 Neigh | 0.018076 | 0.018076 | 0.018076 | 0.0 | 3.34 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 3.53 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.14 Other | | 0.05909 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 264306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264306 -389.35672 -389.35672 104.38009 -73.011021 64.787388 321.36392 -389.35672 0 264400 -389.35829 -389.35829 -2.1489383 1.8788007 0.26063034 -8.5862461 -389.35829 0 264500 -389.3583 -389.3583 0.035984562 0.043725858 0.54862598 -0.48439815 -389.3583 0 264600 -389.3583 -389.3583 0.0095177816 0.060190413 -0.060140755 0.028503687 -389.3583 0 264700 -389.3583 -389.3583 -0.00069932714 -0.098486755 -0.0062083819 0.10259716 -389.3583 0 264800 -389.3583 -389.3583 0.0010257566 0.00097530973 0.0010729349 0.0010290252 -389.3583 0 264900 -389.3583 -389.3583 0.00056182528 0.00028189382 0.00064765463 0.0007559274 -389.3583 0 264970 -389.3583 -389.3583 -9.4586959e-06 -1.4373846e-05 -3.537327e-05 2.1371029e-05 -389.3583 0 Loop time of 0.489669 on 1 procs for 664 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 = -389.356720492 -389.358300945 -389.358300945 Force two-norm initial, final = 0.424016 5.80445e-08 Force max component initial, final = 0.381644 4.20159e-08 Final line search alpha, max atom move = 1 4.20159e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40668 | 0.40668 | 0.40668 | 0.0 | 83.05 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 3.87 Comm | 0.015684 | 0.015684 | 0.015684 | 0.0 | 3.20 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.14 Other | | 0.04755 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 264970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264970 -389.29644 -389.29644 79.695416 -100.64554 48.230916 291.50087 -389.29644 0 265000 -389.29756 -389.29756 13.490345 17.422752 16.886896 6.1613877 -389.29756 0 265100 -389.29765 -389.29765 -2.5329191 -6.2288841 1.0835769 -2.45345 -389.29765 0 265200 -389.29765 -389.29765 -0.60430731 -0.0028337001 -0.40944845 -1.4006398 -389.29765 0 265300 -389.29766 -389.29766 -1.0638647 -0.41482021 -0.16087559 -2.6158983 -389.29766 0 265400 -389.29766 -389.29766 -0.10490724 -0.1235908 -0.10182676 -0.089304166 -389.29766 0 265500 -389.29766 -389.29766 0.001846111 0.0079059364 -0.025268629 0.022901026 -389.29766 0 265600 -389.29766 -389.29766 0.0034924484 0.0064922386 -0.013279393 0.0172645 -389.29766 0 265700 -389.29766 -389.29766 1.5528863e-07 2.6762618e-06 -7.0709052e-08 -2.1396869e-06 -389.29766 0 265800 -389.29766 -389.29766 -1.5599001e-06 -1.6891346e-06 -1.7514682e-06 -1.2390976e-06 -389.29766 0 265900 -389.29766 -389.29766 -1.3968904e-07 -7.5469521e-08 -2.0600093e-07 -1.3759668e-07 -389.29766 0 265924 -389.29766 -389.29766 -5.0505895e-09 -6.1299999e-09 -5.6928269e-09 -3.3289417e-09 -389.29766 0 Loop time of 0.635039 on 1 procs for 954 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 = -389.2964447 -389.297656546 -389.297656546 Force two-norm initial, final = 0.39098 1.26345e-11 Force max component initial, final = 0.346236 7.28299e-12 Final line search alpha, max atom move = 1 7.28299e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51923 | 0.51923 | 0.51923 | 0.0 | 81.76 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 4.23 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 3.39 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.15 Other | | 0.06628 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 265924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265924 -389.24375 -389.24375 86.421714 -54.974749 48.007482 266.23241 -389.24375 0 266000 -389.24467 -389.24467 -1.8699114 -0.19999379 -5.9384071 0.52866674 -389.24467 0 266100 -389.24468 -389.24468 0.20896211 0.16614275 0.2443821 0.21636148 -389.24468 0 266200 -389.24468 -389.24468 0.024719323 -0.0045252095 -0.027697013 0.10638019 -389.24468 0 266300 -389.24468 -389.24468 -0.063484833 -0.1439314 0.0019435358 -0.048466633 -389.24468 0 266400 -389.24468 -389.24468 -0.0098497947 -0.0071166287 -0.012139043 -0.010293712 -389.24468 0 266500 -389.24468 -389.24468 0.00047852713 0.0002206098 0.0010014801 0.00021349147 -389.24468 0 266600 -389.24468 -389.24468 -7.2427742e-07 6.256104e-06 -6.0989444e-06 -2.3299919e-06 -389.24468 0 266700 -389.24468 -389.24468 -1.8601116e-08 -3.3745843e-07 -2.1079685e-08 3.0273477e-07 -389.24468 0 266745 -389.24468 -389.24468 1.8873651e-07 2.9382931e-07 2.3955781e-07 3.2822432e-08 -389.24468 0 Loop time of 0.569952 on 1 procs for 821 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 = -389.243750525 -389.244681658 -389.244681658 Force two-norm initial, final = 0.345009 4.53205e-10 Force max component initial, final = 0.316265 3.49122e-10 Final line search alpha, max atom move = 1 3.49122e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46155 | 0.46155 | 0.46155 | 0.0 | 80.98 Neigh | 0.02895 | 0.02895 | 0.02895 | 0.0 | 5.08 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 3.44 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.13 Other | | 0.05892 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 266745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266745 -389.20276 -389.20276 121.29264 55.997386 42.856165 265.02437 -389.20276 0 266800 -389.20354 -389.20354 -6.1181665 -8.470694 -4.170352 -5.7134534 -389.20354 0 266900 -389.20356 -389.20356 -0.24033545 1.2261042 -1.9248316 -0.022279036 -389.20356 0 267000 -389.20357 -389.20357 -0.23084385 0.45581406 -0.61854864 -0.52979696 -389.20357 0 267100 -389.20357 -389.20357 -0.50186789 -1.490231 0.40877145 -0.42414412 -389.20357 0 267200 -389.20357 -389.20357 -0.0017388985 0.041968479 -0.026277682 -0.020907493 -389.20357 0 267224 -389.20357 -389.20357 -0.0049934101 -0.0054201673 -0.0041719664 -0.0053880966 -389.20357 0 Loop time of 0.312088 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202755497 -389.203566491 -389.203566491 Force two-norm initial, final = 0.340161 1.14111e-05 Force max component initial, final = 0.314874 6.44051e-06 Final line search alpha, max atom move = 1 6.44051e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25241 | 0.25241 | 0.25241 | 0.0 | 80.88 Neigh | 0.015663 | 0.015663 | 0.015663 | 0.0 | 5.02 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 3.49 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.14 Other | | 0.03257 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 267224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267224 -389.17259 -389.17259 62.780615 -13.644174 7.2925782 194.69344 -389.17259 0 267300 -389.17298 -389.17298 2.2992149 4.6931592 1.7298289 0.47465647 -389.17298 0 267400 -389.17299 -389.17299 -0.22100325 -0.4579322 0.025503792 -0.23058133 -389.17299 0 267500 -389.17299 -389.17299 -0.47042489 -0.72036378 -0.016979256 -0.67393163 -389.17299 0 267600 -389.17299 -389.17299 -0.042722066 -0.049235329 0.4889596 -0.56789047 -389.17299 0 267700 -389.17299 -389.17299 0.00012846502 0.0011365191 -0.0018710381 0.0011199141 -389.17299 0 267800 -389.17299 -389.17299 0.0021937152 0.0040350755 0.0024527947 9.327545e-05 -389.17299 0 267889 -389.17299 -389.17299 0.00050648469 0.00086415892 -0.00029940282 0.00095469796 -389.17299 0 Loop time of 0.451317 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172586 -389.172991913 -389.172991913 Force two-norm initial, final = 0.241538 1.58308e-06 Force max component initial, final = 0.231354 1.13436e-06 Final line search alpha, max atom move = 1 1.13436e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37358 | 0.37358 | 0.37358 | 0.0 | 82.78 Neigh | 0.012021 | 0.012021 | 0.012021 | 0.0 | 2.66 Comm | 0.015533 | 0.015533 | 0.015533 | 0.0 | 3.44 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.15 Other | | 0.0494 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 39 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 : 267889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267889 -389.15273 -389.15273 123.99855 153.32851 16.702142 201.96499 -389.15273 0 267900 -389.15298 -389.15298 -44.0064 -45.968937 -121.0824 35.032135 -389.15298 0 268000 -389.1531 -389.1531 5.6962462 10.980326 2.8132696 3.2951434 -389.1531 0 268100 -389.1531 -389.1531 0.13088488 0.44863148 0.075591375 -0.1315682 -389.1531 0 268200 -389.1531 -389.1531 -0.1321081 -0.20468804 -0.085505957 -0.10613032 -389.1531 0 268300 -389.1531 -389.1531 0.17742949 0.21851081 0.16823005 0.14554761 -389.1531 0 268400 -389.1531 -389.1531 -7.2559421e-06 3.3884089e-06 0.0001106823 -0.00013583854 -389.1531 0 268500 -389.1531 -389.1531 -6.8035943e-05 -5.8417183e-05 -0.0001870775 4.1386857e-05 -389.1531 0 268600 -389.1531 -389.1531 5.9374812e-08 -1.0173361e-06 1.197366e-06 -1.9054653e-09 -389.1531 0 268609 -389.1531 -389.1531 4.1467229e-06 6.5095729e-06 6.9500247e-06 -1.0194288e-06 -389.1531 0 Loop time of 0.502743 on 1 procs for 720 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 = -389.152725181 -389.153101383 -389.153101383 Force two-norm initial, final = 0.307354 1.14694e-08 Force max component initial, final = 0.240018 8.2621e-09 Final line search alpha, max atom move = 1 8.2621e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4283 | 0.4283 | 0.4283 | 0.0 | 85.19 Neigh | 0.0083988 | 0.0083988 | 0.0083988 | 0.0 | 1.67 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 3.10 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.13 Other | | 0.04963 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 268609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268609 -389.14365 -389.14365 58.635289 35.984742 2.8988655 137.02226 -389.14365 0 268700 -389.14376 -389.14376 3.5826637 2.9944443 6.0560227 1.6975242 -389.14376 0 268800 -389.14376 -389.14376 0.033408607 0.030615972 -0.070692586 0.14030244 -389.14376 0 268900 -389.14376 -389.14376 0.041830957 0.019953969 0.049213807 0.056325097 -389.14376 0 269000 -389.14376 -389.14376 -0.013642195 -0.028323436 -0.011167748 -0.0014354009 -389.14376 0 269100 -389.14376 -389.14376 0.00075191099 0.00088171632 0.0018092784 -0.00043526169 -389.14376 0 269156 -389.14376 -389.14376 -1.9636946e-05 1.9685294e-05 -0.00061044873 0.0005318526 -389.14376 0 Loop time of 0.361071 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143649037 -389.143760853 -389.143760853 Force two-norm initial, final = 0.169844 9.78055e-07 Force max component initial, final = 0.162868 7.25708e-07 Final line search alpha, max atom move = 1 7.25708e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29444 | 0.29444 | 0.29444 | 0.0 | 81.55 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 4.05 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.48 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.15 Other | | 0.03881 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269156 -389.14256 -389.14256 -32.126672 -136.71332 -22.400309 62.733612 -389.14256 0 269200 -389.14263 -389.14263 -0.82054232 -1.2938357 -0.32043293 -0.84735829 -389.14263 0 269300 -389.14263 -389.14263 -0.0040015206 0.0024934588 -0.0038850817 -0.010612939 -389.14263 0 269400 -389.14263 -389.14263 -0.034441858 -0.019557093 -0.043052592 -0.040715889 -389.14263 0 269500 -389.14263 -389.14263 -1.5736366e-06 -0.00045468339 0.0002826656 0.00016729687 -389.14263 0 269600 -389.14263 -389.14263 1.5079503e-05 1.3178821e-05 1.5116793e-05 1.6942894e-05 -389.14263 0 269700 -389.14263 -389.14263 -1.2085262e-06 -1.2991665e-06 -1.037165e-06 -1.2892471e-06 -389.14263 0 269768 -389.14263 -389.14263 -2.9560023e-07 2.0798825e-07 -1.228162e-06 1.33373e-07 -389.14263 0 Loop time of 0.435526 on 1 procs for 612 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 = -389.142562343 -389.142628344 -389.142628344 Force two-norm initial, final = 0.182568 1.49319e-09 Force max component initial, final = 0.162515 1.4599e-09 Final line search alpha, max atom move = 1 1.4599e-09 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35698 | 0.35698 | 0.35698 | 0.0 | 81.97 Neigh | 0.0069637 | 0.0069637 | 0.0069637 | 0.0 | 1.60 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 3.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.05759 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 269768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269768 -389.15314 -389.15314 -1.4870028 -54.620559 -9.3722677 59.531819 -389.15314 0 269800 -389.15325 -389.15325 2.1927105 1.6037952 3.3832656 1.5910708 -389.15325 0 269900 -389.15325 -389.15325 -0.2312096 -0.59630916 -0.010467816 -0.086851829 -389.15325 0 270000 -389.15325 -389.15325 0.056069784 0.34252313 -0.071753576 -0.1025602 -389.15325 0 270100 -389.15325 -389.15325 0.14271101 0.018308376 0.28353832 0.12628634 -389.15325 0 270187 -389.15325 -389.15325 0.0049129728 0.0087687778 0.0032766758 0.0026934649 -389.15325 0 Loop time of 0.249488 on 1 procs for 419 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153139628 -389.15324801 -389.15324801 Force two-norm initial, final = 0.105166 1.40306e-05 Force max component initial, final = 0.070765 1.04244e-05 Final line search alpha, max atom move = 1 1.04244e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21161 | 0.21161 | 0.21161 | 0.0 | 84.82 Neigh | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.92 Comm | 0.008194 | 0.008194 | 0.008194 | 0.0 | 3.28 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.15 Other | | 0.02693 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 270187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270187 -389.17384 -389.17384 21.139761 18.550837 -11.701892 56.570339 -389.17384 0 270200 -389.174 -389.174 -0.90165773 -1.3163445 -0.13055248 -1.2580762 -389.174 0 270300 -389.17401 -389.17401 -1.0705505 -1.3315916 -0.85321435 -1.0268454 -389.17401 0 270400 -389.17401 -389.17401 -0.48992373 -0.55071624 -0.3607328 -0.55832215 -389.17401 0 270500 -389.17401 -389.17401 -0.0064517121 -0.22728535 0.090426719 0.11750349 -389.17401 0 270600 -389.17401 -389.17401 0.0011419647 0.00054885699 0.00073163979 0.0021453974 -389.17401 0 270700 -389.17401 -389.17401 4.9488497e-05 0.00013216059 -0.0012423713 0.0012586762 -389.17401 0 270800 -389.17401 -389.17401 -6.6566227e-07 -7.6468124e-07 -4.2781381e-06 3.0458326e-06 -389.17401 0 270900 -389.17401 -389.17401 -1.5323255e-06 -1.5839031e-06 -1.4914409e-06 -1.5216325e-06 -389.17401 0 271000 -389.17401 -389.17401 9.4366489e-08 1.0661643e-07 1.0574708e-07 7.0735959e-08 -389.17401 0 271061 -389.17401 -389.17401 -6.2538913e-10 9.0345865e-11 -2.3953927e-09 4.2887945e-10 -389.17401 0 Loop time of 0.610182 on 1 procs for 874 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 = -389.173839647 -389.174007528 -389.174007528 Force two-norm initial, final = 0.0898637 4.66512e-12 Force max component initial, final = 0.067245 2.84756e-12 Final line search alpha, max atom move = 1 2.84756e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52469 | 0.52469 | 0.52469 | 0.0 | 85.99 Neigh | 0.0042667 | 0.0042667 | 0.0042667 | 0.0 | 0.70 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 3.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.13 Other | | 0.06164 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 271061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271061 -389.20709 -389.20709 9.9365336 7.9041939 -25.685925 47.591332 -389.20709 0 271100 -389.20736 -389.20736 1.7499189 0.3698904 3.2707536 1.6091126 -389.20736 0 271200 -389.20736 -389.20736 -0.21969626 -0.17139016 -0.33006169 -0.15763692 -389.20736 0 271300 -389.20736 -389.20736 -0.094019901 -0.057500786 -0.056747826 -0.16781109 -389.20736 0 271400 -389.20736 -389.20736 -0.16951902 -0.26447065 -0.01816918 -0.22591723 -389.20736 0 271500 -389.20736 -389.20736 0.0019670955 -0.0074312283 0.0043259876 0.009006527 -389.20736 0 271600 -389.20736 -389.20736 -0.00015297594 -0.00011534739 9.2396496e-05 -0.00043597693 -389.20736 0 271700 -389.20736 -389.20736 -1.387739e-07 -3.5125746e-07 -1.3734093e-06 1.3083451e-06 -389.20736 0 271800 -389.20736 -389.20736 -2.052564e-08 1.3025158e-07 1.7780136e-07 -3.6962986e-07 -389.20736 0 271900 -389.20736 -389.20736 3.6640862e-09 8.979263e-09 1.9901896e-09 2.2805897e-11 -389.20736 0 272000 -389.20736 -389.20736 6.9332184e-11 -8.9890374e-10 -1.7339953e-09 2.8408956e-09 -389.20736 0 272045 -389.20736 -389.20736 -1.3753361e-09 -1.6964126e-09 3.5184823e-09 -5.948078e-09 -389.20736 0 Loop time of 0.620224 on 1 procs for 984 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 = -389.20709316 -389.20736325 -389.20736325 Force two-norm initial, final = 0.0941207 9.15603e-12 Force max component initial, final = 0.0565732 7.07015e-12 Final line search alpha, max atom move = 1 7.07015e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52719 | 0.52719 | 0.52719 | 0.0 | 85.00 Neigh | 0.0044656 | 0.0044656 | 0.0044656 | 0.0 | 0.72 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.25 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.15 Other | | 0.06733 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 272045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272045 -389.25049 -389.25049 -29.182608 45.403109 -39.526421 -93.424511 -389.25049 0 272100 -389.25097 -389.25097 -0.077506442 -0.21681844 0.11638986 -0.13209075 -389.25097 0 272200 -389.25098 -389.25098 -0.11933492 0.1175833 -0.23536611 -0.24022193 -389.25098 0 272300 -389.25098 -389.25098 0.042582791 0.0012046732 -0.18126661 0.30781031 -389.25098 0 272400 -389.25098 -389.25098 0.0074834994 -0.0012132003 0.0063576492 0.017306049 -389.25098 0 272500 -389.25098 -389.25098 1.4638637e-05 2.7365988e-05 -0.00022008118 0.00023663111 -389.25098 0 272600 -389.25098 -389.25098 5.6736693e-06 4.9895416e-06 5.4222463e-06 6.6092202e-06 -389.25098 0 272601 -389.25098 -389.25098 -6.257794e-06 -8.4231049e-06 -6.1212232e-06 -4.2290538e-06 -389.25098 0 Loop time of 0.368554 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250493248 -389.250976519 -389.250976519 Force two-norm initial, final = 0.156955 1.79992e-08 Force max component initial, final = 0.111057 1.00119e-08 Final line search alpha, max atom move = 1 1.00119e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30579 | 0.30579 | 0.30579 | 0.0 | 82.97 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 2.48 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 3.44 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.17 Other | | 0.04025 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 27 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 : 272601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272601 -389.29739 -389.29739 -69.916157 32.304796 -55.016102 -187.03717 -389.29739 0 272700 -389.29821 -389.29821 1.2430953 -0.9215162 3.0037734 1.6470288 -389.29821 0 272800 -389.29821 -389.29821 -0.60307785 -0.84791135 -0.93521325 -0.026108946 -389.29821 0 272900 -389.29821 -389.29821 -0.36849407 -0.19034052 -0.4446044 -0.47053729 -389.29821 0 273000 -389.29821 -389.29821 0.43715919 0.35330894 0.41604152 0.54212711 -389.29821 0 273100 -389.29821 -389.29821 0.00093840923 0.0030369699 -0.0039060775 0.0036843353 -389.29821 0 273200 -389.29821 -389.29821 0.00060733775 0.00057202955 0.000410787 0.00083919671 -389.29821 0 273300 -389.29821 -389.29821 3.3324236e-08 9.7522218e-07 1.0703945e-07 -9.8228893e-07 -389.29821 0 273400 -389.29821 -389.29821 2.232665e-08 1.9834056e-07 4.3431949e-09 -1.3570381e-07 -389.29821 0 273500 -389.29821 -389.29821 -3.3927737e-09 -5.0931077e-09 -2.9132655e-09 -2.1719477e-09 -389.29821 0 273513 -389.29821 -389.29821 -1.2171353e-09 5.8043521e-11 -3.3903173e-09 -3.1913209e-10 -389.29821 0 Loop time of 0.811247 on 1 procs for 912 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 = -389.297385865 -389.298210939 -389.298210939 Force two-norm initial, final = 0.2557 5.73874e-12 Force max component initial, final = 0.222328 4.02964e-12 Final line search alpha, max atom move = 1 4.02964e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69535 | 0.69535 | 0.69535 | 0.0 | 85.71 Neigh | 0.0085347 | 0.0085347 | 0.0085347 | 0.0 | 1.05 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.33 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.10 Other | | 0.08747 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 273513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273513 -389.34383 -389.34383 -187.41144 -71.290872 -72.32004 -418.62341 -389.34383 0 273600 -389.34604 -389.34604 -6.7325561 -3.072265 -8.0226457 -9.1027577 -389.34604 0 273700 -389.34608 -389.34608 -0.18878992 -0.22412325 -0.24500029 -0.09724621 -389.34608 0 273800 -389.34608 -389.34608 -0.023373567 0.033283691 -0.024274479 -0.079129912 -389.34608 0 273900 -389.34608 -389.34608 0.56086905 0.24401396 0.65142971 0.78716349 -389.34608 0 274000 -389.34608 -389.34608 0.020418925 0.027311899 0.015001883 0.018942993 -389.34608 0 274001 -389.34608 -389.34608 -0.010455365 0.01941929 -0.04305666 -0.007728725 -389.34608 0 Loop time of 0.703329 on 1 procs for 488 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 = -389.343828496 -389.346075994 -389.346075994 Force two-norm initial, final = 0.527708 5.99462e-05 Force max component initial, final = 0.497559 5.11523e-05 Final line search alpha, max atom move = 1 5.11523e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54679 | 0.54679 | 0.54679 | 0.0 | 77.74 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 4.92 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 3.31 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.07 Other | | 0.09805 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 274001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274001 -389.38938 -389.38938 -165.61998 -63.089503 -73.057792 -360.71263 -389.38938 0 274100 -389.39112 -389.39112 -2.6672114 -2.2947371 -0.35710876 -5.3497883 -389.39112 0 274200 -389.39113 -389.39113 -0.38141675 -0.86828054 -0.84656522 0.57059552 -389.39113 0 274300 -389.39113 -389.39113 0.17651558 0.55767071 0.2229123 -0.25103627 -389.39113 0 274400 -389.39113 -389.39113 0.59677806 0.84992161 0.24502374 0.69538883 -389.39113 0 274500 -389.39113 -389.39113 0.055112449 0.043250391 0.049477778 0.072609177 -389.39113 0 274600 -389.39113 -389.39113 0.0001683352 0.0017643089 -0.0018653401 0.00060603679 -389.39113 0 274700 -389.39113 -389.39113 0.00037420105 0.00037115025 0.00035824783 0.00039320507 -389.39113 0 274738 -389.39113 -389.39113 0.00056639775 0.00068890531 0.00068843157 0.00032185637 -389.39113 0 Loop time of 0.701209 on 1 procs for 737 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 = -389.389381628 -389.391132907 -389.391132907 Force two-norm initial, final = 0.459338 1.21953e-06 Force max component initial, final = 0.428585 8.18254e-07 Final line search alpha, max atom move = 1 8.18254e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58051 | 0.58051 | 0.58051 | 0.0 | 82.79 Neigh | 0.031284 | 0.031284 | 0.031284 | 0.0 | 4.46 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 3.08 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.12 Other | | 0.06681 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 274738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274738 -389.42329 -389.42329 -100.74343 -47.854985 -57.245353 -197.12994 -389.42329 0 274800 -389.42402 -389.42402 10.840448 12.601942 12.720948 7.1984537 -389.42402 0 274900 -389.42404 -389.42404 -0.31357826 -0.41939265 -0.23706698 -0.28427516 -389.42404 0 275000 -389.42404 -389.42404 -0.30555351 -0.20117437 -0.48066793 -0.23481824 -389.42404 0 275100 -389.42404 -389.42404 0.1804685 0.19626855 0.16853904 0.1765979 -389.42404 0 275200 -389.42404 -389.42404 -0.024248 -0.012441322 -0.030016538 -0.030286139 -389.42404 0 275300 -389.42404 -389.42404 -5.1626396e-06 1.2489972e-05 -4.3527141e-05 1.554925e-05 -389.42404 0 275400 -389.42404 -389.42404 -1.395368e-07 -3.0300345e-07 6.5523984e-07 -7.7084679e-07 -389.42404 0 275500 -389.42404 -389.42404 -4.0902829e-09 1.73172e-08 -6.0767838e-09 -2.3511265e-08 -389.42404 0 275543 -389.42404 -389.42404 1.231354e-08 -8.4648763e-09 2.6829294e-08 1.8576203e-08 -389.42404 0 Loop time of 0.701666 on 1 procs for 805 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423293983 -389.424036471 -389.424036471 Force two-norm initial, final = 0.264421 4.41029e-11 Force max component initial, final = 0.234158 3.18634e-11 Final line search alpha, max atom move = 1 3.18634e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5894 | 0.5894 | 0.5894 | 0.0 | 84.00 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 2.69 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.08 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.13 Other | | 0.07067 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 275543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275543 -389.43678 -389.43678 -44.325035 -48.414922 -25.852664 -58.707518 -389.43678 0 275600 -389.43692 -389.43692 -2.9273268 -5.2046258 -6.6282956 3.0509409 -389.43692 0 275700 -389.43692 -389.43692 0.15000728 0.1308112 0.25817476 0.061035878 -389.43692 0 275800 -389.43692 -389.43692 0.58382362 0.66048717 0.11116762 0.97981607 -389.43692 0 275900 -389.43692 -389.43692 0.026560772 0.018125043 0.020996663 0.040560611 -389.43692 0 276000 -389.43692 -389.43692 -0.0512752 -0.058999171 -0.050171796 -0.044654632 -389.43692 0 276100 -389.43692 -389.43692 -0.055919432 -0.097050658 -0.075657997 0.0049503592 -389.43692 0 276200 -389.43692 -389.43692 -0.017548634 -0.013909269 -0.02299422 -0.015742413 -389.43692 0 276300 -389.43692 -389.43692 -0.0034972014 -0.013333498 0.003359389 -0.00051749534 -389.43692 0 276400 -389.43692 -389.43692 -6.4675571e-05 6.6299176e-05 -0.00015724031 -0.00010308558 -389.43692 0 276500 -389.43692 -389.43692 -6.0515333e-07 5.7205117e-06 -9.1849312e-06 1.6489595e-06 -389.43692 0 276600 -389.43692 -389.43692 -1.7570688e-07 -3.4678689e-07 4.3240161e-07 -6.1273537e-07 -389.43692 0 276666 -389.43692 -389.43692 1.2258053e-07 1.6036188e-07 1.2555914e-07 8.1820573e-08 -389.43692 0 Loop time of 0.891557 on 1 procs for 1123 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 = -389.436776897 -389.436919635 -389.436919635 Force two-norm initial, final = 0.10217 2.64914e-10 Force max component initial, final = 0.0697235 1.90436e-10 Final line search alpha, max atom move = 1 1.90436e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73325 | 0.73325 | 0.73325 | 0.0 | 82.24 Neigh | 0.01041 | 0.01041 | 0.01041 | 0.0 | 1.17 Comm | 0.029428 | 0.029428 | 0.029428 | 0.0 | 3.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.14 Other | | 0.117 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 276666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276666 -389.42714 -389.42714 -50.388834 -77.428286 -8.174292 -65.563924 -389.42714 0 276700 -389.42716 -389.42716 0.79473047 1.2246182 0.61802943 0.54154377 -389.42716 0 276800 -389.42716 -389.42716 -0.09146147 -0.097236918 -0.062142582 -0.11500491 -389.42716 0 276900 -389.42716 -389.42716 0.030157131 0.01937923 0.025241035 0.045851127 -389.42716 0 277000 -389.42716 -389.42716 0.073582142 0.092010949 0.099007094 0.029728382 -389.42716 0 277025 -389.42716 -389.42716 2.4538264e-05 0.0040703862 -0.00082815516 -0.0031686163 -389.42716 0 Loop time of 0.27579 on 1 procs for 359 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 = -389.42713545 -389.427163927 -389.427163927 Force two-norm initial, final = 0.121628 9.90616e-06 Force max component initial, final = 0.0919483 4.83366e-06 Final line search alpha, max atom move = 1 4.83366e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23034 | 0.23034 | 0.23034 | 0.0 | 83.52 Neigh | 0.0044932 | 0.0044932 | 0.0044932 | 0.0 | 1.63 Comm | 0.0092821 | 0.0092821 | 0.0092821 | 0.0 | 3.37 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.15 Other | | 0.03117 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 277025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277025 -389.38782 -389.38782 32.745035 -7.6783529 35.609641 70.303816 -389.38782 0 277100 -389.38852 -389.38852 0.20218329 3.4384138 -5.505315 2.673451 -389.38852 0 277200 -389.38852 -389.38852 0.076105878 0.093896253 0.059447501 0.074973881 -389.38852 0 277300 -389.38852 -389.38852 0.0011581725 -0.00097915753 0.0020944433 0.0023592317 -389.38852 0 277322 -389.38852 -389.38852 0.0038081095 0.0028732662 0.0031142549 0.0054368074 -389.38852 0 Loop time of 0.226353 on 1 procs for 297 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 = -389.387817859 -389.388521067 -389.388521067 Force two-norm initial, final = 0.144732 8.20448e-06 Force max component initial, final = 0.0834822 6.456e-06 Final line search alpha, max atom move = 1 6.456e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18447 | 0.18447 | 0.18447 | 0.0 | 81.50 Neigh | 0.0078342 | 0.0078342 | 0.0078342 | 0.0 | 3.46 Comm | 0.0078988 | 0.0078988 | 0.0078988 | 0.0 | 3.49 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.16 Other | | 0.0257 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 277322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277322 -389.31904 -389.31904 216.77752 153.73832 99.838809 396.75542 -389.31904 0 277400 -389.32214 -389.32214 -1.6418806 -1.6440765 -1.5805621 -1.7010033 -389.32214 0 277500 -389.32216 -389.32216 0.79996151 1.6048761 1.1754489 -0.38044043 -389.32216 0 277600 -389.32216 -389.32216 0.56338638 1.3977922 -0.20376693 0.49613392 -389.32216 0 277700 -389.32217 -389.32217 -0.15718852 -0.3210239 -0.10556856 -0.044973101 -389.32217 0 277800 -389.32217 -389.32217 -0.014427696 -0.03998858 -0.028340599 0.025046092 -389.32217 0 277900 -389.32217 -389.32217 -0.022391149 -0.030037672 -0.027313907 -0.0098218667 -389.32217 0 278000 -389.32217 -389.32217 -0.0021208857 0.0017531683 0.00065815342 -0.0087739787 -389.32217 0 278100 -389.32217 -389.32217 -2.6952685e-06 -6.7049345e-06 -1.1196151e-05 9.8152802e-06 -389.32217 0 278200 -389.32217 -389.32217 -7.9555257e-07 -1.38655e-06 -4.1420418e-07 -5.8590355e-07 -389.32217 0 278232 -389.32217 -389.32217 -3.7918946e-07 -5.2527911e-07 -2.5312566e-07 -3.591636e-07 -389.32217 0 Loop time of 0.719483 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319038171 -389.322166051 -389.322166051 Force two-norm initial, final = 0.562324 8.20093e-10 Force max component initial, final = 0.471147 6.23978e-10 Final line search alpha, max atom move = 1 6.23978e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57538 | 0.57538 | 0.57538 | 0.0 | 79.97 Neigh | 0.037506 | 0.037506 | 0.037506 | 0.0 | 5.21 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 3.57 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.14 Other | | 0.07969 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 92 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 : 278232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278232 -389.22818 -389.22818 251.82336 119.90026 53.037443 582.53239 -389.22818 0 278300 -389.23319 -389.23319 -0.33203719 -2.3987073 1.1760861 0.22650957 -389.23319 0 278400 -389.23328 -389.23328 -1.0123389 -1.1108522 -0.56845685 -1.3577076 -389.23328 0 278500 -389.23328 -389.23328 0.060912283 -0.23036549 0.48314699 -0.070044653 -389.23328 0 278600 -389.23328 -389.23328 -0.0045857813 0.07547166 -0.34986774 0.26063874 -389.23328 0 278700 -389.23328 -389.23328 0.0027528021 0.0030200821 0.0028106986 0.0024276256 -389.23328 0 278800 -389.23328 -389.23328 -4.1969098e-07 2.4520914e-05 -0.00011422952 8.8449531e-05 -389.23328 0 278831 -389.23328 -389.23328 1.8507572e-05 2.070831e-05 2.5965069e-05 8.8493367e-06 -389.23328 0 Loop time of 0.489847 on 1 procs for 599 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 = -389.228180052 -389.233278969 -389.233278969 Force two-norm initial, final = 0.759921 9.00406e-08 Force max component initial, final = 0.691952 3.08506e-08 Final line search alpha, max atom move = 1 3.08506e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38748 | 0.38748 | 0.38748 | 0.0 | 79.10 Neigh | 0.029266 | 0.029266 | 0.029266 | 0.0 | 5.97 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.65 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.16 Other | | 0.05432 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 278831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278831 -389.1199 -389.1199 331.85363 149.07736 93.728401 752.75511 -389.1199 0 278900 -389.12735 -389.12735 1.9011337 2.0214243 0.28360087 3.398376 -389.12735 0 279000 -389.12745 -389.12745 1.6221711 1.8516289 1.4513667 1.5635178 -389.12745 0 279100 -389.12745 -389.12745 -2.7930143 -4.4313996 -1.1084288 -2.8392146 -389.12745 0 279200 -389.12745 -389.12745 -0.0026952195 0.0032892842 -0.021141624 0.0097666811 -389.12745 0 279300 -389.12745 -389.12745 -0.00096940605 0.0083986215 -0.0099209612 -0.0013858784 -389.12745 0 279400 -389.12745 -389.12745 -0.00030747327 -0.00094739499 0.00012528855 -0.00010031339 -389.12745 0 279491 -389.12745 -389.12745 8.6751189e-07 -4.6801902e-07 1.8619001e-06 1.2086546e-06 -389.12745 0 Loop time of 0.551456 on 1 procs for 660 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 = -389.119895344 -389.127449379 -389.127449379 Force two-norm initial, final = 0.972981 3.33771e-09 Force max component initial, final = 0.894439 2.21318e-09 Final line search alpha, max atom move = 1 2.21318e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 78.55 Neigh | 0.033235 | 0.033235 | 0.033235 | 0.0 | 6.03 Comm | 0.01968 | 0.01968 | 0.01968 | 0.0 | 3.57 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.14 Other | | 0.06447 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 86 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 : 279491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279491 -389.00495 -389.00495 403.01127 192.21822 156.90493 859.91066 -389.00495 0 279500 -389.01192 -389.01192 -630.86161 -736.10512 -723.5037 -432.97602 -389.01192 0 279600 -389.01467 -389.01467 -3.6600952 -4.2098912 -3.1900827 -3.5803117 -389.01467 0 279700 -389.01476 -389.01476 -0.047827454 0.15943264 0.041794822 -0.34470982 -389.01476 0 279800 -389.01476 -389.01476 -0.22961075 0.52185721 -2.5867608 1.3760713 -389.01476 0 279900 -389.01476 -389.01476 0.06252329 0.16382107 0.23635033 -0.21260153 -389.01476 0 279967 -389.01476 -389.01476 -0.00028553669 0.0014176099 0.0022679868 -0.0045422067 -389.01476 0 Loop time of 0.387946 on 1 procs for 476 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 = -389.00494967 -389.014757664 -389.014757664 Force two-norm initial, final = 1.11749 1.05545e-05 Force max component initial, final = 1.02225 5.39932e-06 Final line search alpha, max atom move = 1 5.39932e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28837 | 0.28837 | 0.28837 | 0.0 | 74.33 Neigh | 0.043421 | 0.043421 | 0.043421 | 0.0 | 11.19 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 3.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.13 Other | | 0.04032 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279967 -388.89671 -388.89671 444.4788 284.07413 140.78525 908.57702 -388.89671 0 280000 -388.90712 -388.90712 -19.332477 -74.743276 6.9134266 9.8324191 -388.90712 0 280100 -388.90851 -388.90851 7.4060753 27.7726 -15.430823 9.8764491 -388.90851 0 280200 -388.90862 -388.90862 -1.259599 0.52261909 -1.6603742 -2.6410417 -388.90862 0 280300 -388.90862 -388.90862 -2.9601683 -2.7848081 -3.8875546 -2.2081421 -388.90862 0 280400 -388.90862 -388.90862 -0.032394744 -0.032133435 -0.040426832 -0.024623965 -388.90862 0 280487 -388.90862 -388.90862 0.0013210698 -0.00077426443 -1.2218813e-05 0.0047496927 -388.90862 0 Loop time of 0.457477 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 = -388.89670591 -388.908621561 -388.908621561 Force two-norm initial, final = 1.1933 5.89742e-06 Force max component initial, final = 1.08085 5.64972e-06 Final line search alpha, max atom move = 1 5.64972e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33351 | 0.33351 | 0.33351 | 0.0 | 72.90 Neigh | 0.057689 | 0.057689 | 0.057689 | 0.0 | 12.61 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 3.94 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04749 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280487 -388.80861 -388.80861 434.8669 369.90516 151.73162 782.9639 -388.80861 0 280500 -388.81599 -388.81599 61.1714 30.54902 149.85505 3.1101338 -388.81599 0 280600 -388.81799 -388.81799 60.242895 25.77865 94.463991 60.486043 -388.81799 0 280700 -388.81808 -388.81808 -0.61226807 -0.70441376 -0.38075712 -0.75163334 -388.81808 0 280800 -388.81808 -388.81808 -0.058831097 -0.35183333 -0.0045409117 0.17988095 -388.81808 0 280900 -388.81808 -388.81808 -0.00058007712 0.00090251764 -0.0003969717 -0.0022457773 -388.81808 0 280940 -388.81808 -388.81808 -5.3886323e-05 -3.3938293e-05 -0.00013812561 1.0404936e-05 -388.81808 0 Loop time of 0.388095 on 1 procs for 453 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 = -388.808607818 -388.818078135 -388.818078135 Force two-norm initial, final = 1.0896 1.68472e-06 Force max component initial, final = 0.932277 3.36793e-07 Final line search alpha, max atom move = 1 3.36793e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2948 | 0.2948 | 0.2948 | 0.0 | 75.96 Neigh | 0.040483 | 0.040483 | 0.040483 | 0.0 | 10.43 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.65 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.13 Other | | 0.03806 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 280940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280940 -388.73404 -388.73404 321.49976 239.08421 84.954322 640.46075 -388.73404 0 281000 -388.7417 -388.7417 -62.783233 -57.802012 -61.251601 -69.296085 -388.7417 0 281100 -388.74202 -388.74202 -0.74440861 0.16833273 0.17776271 -2.5793213 -388.74202 0 281200 -388.74203 -388.74203 0.089483699 0.22631177 0.0039720004 0.038167325 -388.74203 0 281300 -388.74203 -388.74203 -0.00097693905 -0.1194196 0.083375202 0.03311358 -388.74203 0 281400 -388.74203 -388.74203 8.132319e-05 -0.0021240665 0.00099029753 0.0013777386 -388.74203 0 281500 -388.74203 -388.74203 -8.1405697e-05 -8.0785683e-05 -8.6328133e-05 -7.7103275e-05 -388.74203 0 281600 -388.74203 -388.74203 2.6085331e-07 1.0490128e-06 7.6728491e-07 -1.0337378e-06 -388.74203 0 281700 -388.74203 -388.74203 -1.3811789e-07 -7.6634496e-08 -7.1123242e-08 -2.6659593e-07 -388.74203 0 281727 -388.74203 -388.74203 1.5840421e-08 1.3019465e-08 1.4327397e-08 2.0174401e-08 -388.74203 0 Loop time of 0.681982 on 1 procs for 787 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 = -388.734041581 -388.7420313 -388.7420313 Force two-norm initial, final = 0.857613 3.44013e-11 Force max component initial, final = 0.763211 2.40398e-11 Final line search alpha, max atom move = 1 2.40398e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50295 | 0.50295 | 0.50295 | 0.0 | 73.75 Neigh | 0.078341 | 0.078341 | 0.078341 | 0.0 | 11.49 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 3.82 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.14 Other | | 0.07355 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281727 -388.67635 -388.67635 235.33198 201.58482 12.820313 491.59081 -388.67635 0 281800 -388.68317 -388.68317 68.087589 88.504622 29.21375 86.544394 -388.68317 0 281900 -388.68333 -388.68333 -0.41208887 1.6012506 -2.2701894 -0.56732788 -388.68333 0 282000 -388.68333 -388.68333 2.6836773 1.5907827 4.628147 1.8321023 -388.68333 0 282100 -388.68334 -388.68334 0.02818402 0.11479141 0.007033248 -0.037272601 -388.68334 0 282200 -388.68334 -388.68334 0.066992445 0.12067295 -0.21622379 0.29652818 -388.68334 0 282300 -388.68334 -388.68334 -0.14379937 -0.25056496 -0.012069125 -0.16876402 -388.68334 0 282400 -388.68334 -388.68334 0.25290522 0.10008728 0.36281992 0.29580846 -388.68334 0 282500 -388.68334 -388.68334 -0.082539971 -0.062347218 -0.084021015 -0.10125168 -388.68334 0 282600 -388.68334 -388.68334 -0.00015354864 -0.00022044573 -0.00027330672 3.3106539e-05 -388.68334 0 282700 -388.68334 -388.68334 -7.5667685e-06 -9.3563843e-06 -1.8001895e-05 4.6579741e-06 -388.68334 0 282800 -388.68334 -388.68334 -9.2242336e-08 -1.0577653e-06 -9.1931003e-07 1.7003483e-06 -388.68334 0 282900 -388.68334 -388.68334 -4.4268961e-07 -5.2753197e-07 -4.4995284e-07 -3.5058403e-07 -388.68334 0 283000 -388.68334 -388.68334 6.9631672e-09 3.2563626e-09 3.8562411e-09 1.3776898e-08 -388.68334 0 283066 -388.68334 -388.68334 5.1820571e-09 9.9310419e-09 9.9404738e-11 5.5157247e-09 -388.68334 0 Loop time of 1.02523 on 1 procs for 1339 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.676349062 -388.683336181 -388.683336181 Force two-norm initial, final = 0.664259 1.5862e-11 Force max component initial, final = 0.586269 1.18541e-11 Final line search alpha, max atom move = 1 1.18541e-11 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83344 | 0.83344 | 0.83344 | 0.0 | 81.29 Neigh | 0.036379 | 0.036379 | 0.036379 | 0.0 | 3.55 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 3.54 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.03 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.15 Other | | 0.1173 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 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 : 283066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283066 -388.63815 -388.63815 149.18096 195.34374 -38.476648 290.6758 -388.63815 0 283100 -388.64192 -388.64192 34.069 38.535004 40.879159 22.792838 -388.64192 0 283200 -388.64252 -388.64252 -0.50015501 -1.8084032 0.83137916 -0.52344095 -388.64252 0 283300 -388.64255 -388.64255 -1.0482992 -3.8533811 0.5090492 0.19943421 -388.64255 0 283400 -388.64255 -388.64255 -0.2131538 -0.4560267 -0.086315028 -0.097119671 -388.64255 0 283500 -388.64255 -388.64255 0.090498145 0.11371245 0.076825687 0.0809563 -388.64255 0 283581 -388.64255 -388.64255 -0.052990636 -0.032830708 -0.032646608 -0.093494591 -388.64255 0 Loop time of 0.416071 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 = -388.638154231 -388.64255206 -388.64255206 Force two-norm initial, final = 0.443851 0.000124735 Force max component initial, final = 0.346967 0.000111587 Final line search alpha, max atom move = 1 0.000111587 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31646 | 0.31646 | 0.31646 | 0.0 | 76.06 Neigh | 0.038277 | 0.038277 | 0.038277 | 0.0 | 9.20 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 3.80 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.14 Other | | 0.04482 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14231 ave 14231 max 14231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14231 Ave neighs/atom = 122.681 Neighbor list builds = 95 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 : 283581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283581 -388.61434 -388.61434 222.88199 315.5532 -21.586133 374.67891 -388.61434 0 283600 -388.61722 -388.61722 71.105546 44.990571 75.414483 92.911584 -388.61722 0 283700 -388.6185 -388.6185 -0.45928099 -1.1021642 -0.66918661 0.39350788 -388.6185 0 283800 -388.61855 -388.61855 -0.78866685 1.4282594 -1.0060647 -2.7881953 -388.61855 0 283900 -388.61855 -388.61855 0.68776946 -0.0037097517 1.0041628 1.0628553 -388.61855 0 284000 -388.61855 -388.61855 -0.01373104 0.13943889 0.052152201 -0.23278421 -388.61855 0 284100 -388.61855 -388.61855 0.0055983211 0.0047673934 0.013319203 -0.0012916336 -388.61855 0 284200 -388.61855 -388.61855 7.2631015e-05 -0.00041055078 0.00086113963 -0.0002326958 -388.61855 0 284300 -388.61855 -388.61855 3.4748561e-05 1.8521681e-05 4.0602807e-05 4.5121195e-05 -388.61855 0 284366 -388.61855 -388.61855 -1.0040113e-06 -1.5687044e-06 -4.3261766e-07 -1.010712e-06 -388.61855 0 Loop time of 0.591218 on 1 procs for 785 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61434241 -388.618549751 -388.618549751 Force two-norm initial, final = 0.59955 8.65443e-09 Force max component initial, final = 0.447519 2.04116e-09 Final line search alpha, max atom move = 1 2.04116e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47049 | 0.47049 | 0.47049 | 0.0 | 79.58 Neigh | 0.032505 | 0.032505 | 0.032505 | 0.0 | 5.50 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 3.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.15 Other | | 0.06562 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284366 -388.60888 -388.60888 195.28638 264.74006 -17.318454 338.43755 -388.60888 0 284400 -388.61135 -388.61135 148.98353 136.92028 207.01876 103.01155 -388.61135 0 284500 -388.61205 -388.61205 5.0807067 23.34048 -10.871214 2.7728542 -388.61205 0 284600 -388.61207 -388.61207 -0.50696402 0.55265832 -0.75763825 -1.3159121 -388.61207 0 284700 -388.61207 -388.61207 -0.26243745 -0.11567219 -0.2752023 -0.39643785 -388.61207 0 284800 -388.61207 -388.61207 0.086788211 -0.053890779 0.18879626 0.12545915 -388.61207 0 284900 -388.61207 -388.61207 0.39424983 0.38996435 0.41378356 0.37900159 -388.61207 0 285000 -388.61207 -388.61207 0.16815018 0.20481521 0.037159786 0.26247555 -388.61207 0 285100 -388.61207 -388.61207 -0.096285378 0.16974174 -0.15797596 -0.30062192 -388.61207 0 285200 -388.61207 -388.61207 -0.009142778 -0.015983454 0.01129468 -0.02273956 -388.61207 0 285300 -388.61207 -388.61207 -0.011700395 -0.01050211 -0.016314344 -0.0082847323 -388.61207 0 285400 -388.61207 -388.61207 -0.0016251425 -0.0024198144 4.3905028e-05 -0.0024995182 -388.61207 0 285500 -388.61207 -388.61207 -0.00032903493 -0.00029063558 -0.00041020937 -0.00028625983 -388.61207 0 285600 -388.61207 -388.61207 -1.3310462e-08 -2.6564035e-09 -9.7442137e-09 -2.7530769e-08 -388.61207 0 285700 -388.61207 -388.61207 -1.0324947e-08 -1.487127e-08 -1.3947543e-08 -2.1560266e-09 -388.61207 0 285703 -388.61207 -388.61207 1.6058023e-09 3.7942603e-09 3.3193243e-09 -2.2961778e-09 -388.61207 0 Loop time of 1.46829 on 1 procs for 1337 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 = -388.608878318 -388.612072286 -388.612072286 Force two-norm initial, final = 0.522114 7.77365e-12 Force max component initial, final = 0.404529 4.53826e-12 Final line search alpha, max atom move = 1 4.53826e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 86.25 Neigh | 0.032908 | 0.032908 | 0.032908 | 0.0 | 2.24 Comm | 0.048206 | 0.048206 | 0.048206 | 0.0 | 3.28 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.10 Other | | 0.1189 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14190 Ave neighs/atom = 122.328 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285703 -388.61129 -388.61129 84.331741 58.608315 -10.336081 204.72299 -388.61129 0 285800 -388.61309 -388.61309 -55.480259 -72.022093 -68.001614 -26.417069 -388.61309 0 285900 -388.6133 -388.6133 32.674651 26.994906 28.188256 42.840792 -388.6133 0 286000 -388.61332 -388.61332 2.5839116 3.1308332 2.3491711 2.2717305 -388.61332 0 286100 -388.61332 -388.61332 0.019700236 -0.0081259211 0.031431727 0.035794903 -388.61332 0 286200 -388.61332 -388.61332 0.14325686 0.20957033 0.11816516 0.10203509 -388.61332 0 286300 -388.61332 -388.61332 0.00010947649 -0.00011463911 0.000249877 0.00019319159 -388.61332 0 286377 -388.61332 -388.61332 -0.00023699713 -3.0132494e-07 -0.00037332837 -0.00033736168 -388.61332 0 Loop time of 0.674797 on 1 procs for 674 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 = -388.611292898 -388.613317059 -388.613317059 Force two-norm initial, final = 0.257715 6.16281e-07 Force max component initial, final = 0.244902 4.47111e-07 Final line search alpha, max atom move = 1 4.47111e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52157 | 0.52157 | 0.52157 | 0.0 | 77.29 Neigh | 0.080778 | 0.080778 | 0.080778 | 0.0 | 11.97 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 2.85 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.05244 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286377 -388.61543 -388.61543 -49.224735 -16.249207 2.6823845 -134.10738 -388.61543 0 286400 -388.61564 -388.61564 5.5077102 21.968882 -15.447908 10.002157 -388.61564 0 286500 -388.61575 -388.61575 0.386692 -0.30944472 5.4106425 -3.9411218 -388.61575 0 286600 -388.61575 -388.61575 0.66153334 1.8710668 -0.80718674 0.92072001 -388.61575 0 286700 -388.61575 -388.61575 0.12420893 -0.020306799 0.15057564 0.24235796 -388.61575 0 286800 -388.61575 -388.61575 -0.030258763 -0.022536651 -0.03137722 -0.036862418 -388.61575 0 286900 -388.61575 -388.61575 -0.093477691 -0.096467908 -0.096376874 -0.087588292 -388.61575 0 287000 -388.61575 -388.61575 -0.015923653 -0.0094224622 -0.020954411 -0.017394086 -388.61575 0 287100 -388.61575 -388.61575 0.0088029789 0.19713945 -0.084650981 -0.086079532 -388.61575 0 287200 -388.61575 -388.61575 0.0011645646 0.00091876612 0.00099211483 0.0015828128 -388.61575 0 287300 -388.61575 -388.61575 2.9627309e-06 6.4155667e-05 2.9832228e-05 -8.5099702e-05 -388.61575 0 287400 -388.61575 -388.61575 4.3423847e-07 6.1485411e-06 -1.008969e-06 -3.8368567e-06 -388.61575 0 287500 -388.61575 -388.61575 -6.9306299e-10 5.1683876e-09 -1.5265494e-08 8.0179171e-09 -388.61575 0 287600 -388.61575 -388.61575 8.662487e-09 -2.3217217e-08 3.9830591e-08 9.3740873e-09 -388.61575 0 287641 -388.61575 -388.61575 -1.185275e-08 -1.8969272e-08 -8.0672792e-09 -8.5216989e-09 -388.61575 0 Loop time of 0.873073 on 1 procs for 1264 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615425919 -388.615748931 -388.615748931 Force two-norm initial, final = 0.163075 3.24726e-11 Force max component initial, final = 0.160581 2.27075e-11 Final line search alpha, max atom move = 1 2.27075e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73398 | 0.73398 | 0.73398 | 0.0 | 84.07 Neigh | 0.013226 | 0.013226 | 0.013226 | 0.0 | 1.51 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 3.31 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.15 Other | | 0.09542 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287641 -388.61779 -388.61779 -80.558066 -61.406064 25.604876 -205.87301 -388.61779 0 287700 -388.61872 -388.61872 -33.201916 -20.831271 -50.395544 -28.378933 -388.61872 0 287800 -388.61881 -388.61881 -3.0772968 -4.0894473 2.15343 -7.2958731 -388.61881 0 287900 -388.61881 -388.61881 -0.37275195 -0.43062338 -0.639063 -0.048569463 -388.61881 0 288000 -388.61881 -388.61881 0.014543768 0.031907787 -0.090058426 0.10178194 -388.61881 0 288100 -388.61881 -388.61881 -0.037853738 -0.11939231 0.11143636 -0.10560527 -388.61881 0 288200 -388.61881 -388.61881 -0.014142102 -0.046495669 -0.056990723 0.061060087 -388.61881 0 288300 -388.61881 -388.61881 -0.039083097 -0.050455004 -0.032138275 -0.034656011 -388.61881 0 288400 -388.61881 -388.61881 2.0938299e-05 -0.00046102768 0.0010257298 -0.00050188718 -388.61881 0 288500 -388.61881 -388.61881 5.2612795e-05 -0.00024614916 0.00011537747 0.00028861007 -388.61881 0 288600 -388.61881 -388.61881 1.0024548e-05 -1.002124e-05 1.9263137e-05 2.0831747e-05 -388.61881 0 288700 -388.61881 -388.61881 3.2873247e-08 5.293265e-09 6.1559409e-08 3.1767067e-08 -388.61881 0 288800 -388.61881 -388.61881 -2.9433874e-09 -4.703707e-09 2.7207127e-09 -6.8471679e-09 -388.61881 0 288875 -388.61881 -388.61881 3.6532441e-09 3.4540328e-09 3.4828551e-09 4.0228446e-09 -388.61881 0 Loop time of 1.37654 on 1 procs for 1234 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 = -388.617786313 -388.618812968 -388.618812968 Force two-norm initial, final = 0.263208 9.06394e-12 Force max component initial, final = 0.246452 4.81614e-12 Final line search alpha, max atom move = 1 4.81614e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.164 | 1.164 | 1.164 | 0.0 | 84.56 Neigh | 0.03859 | 0.03859 | 0.03859 | 0.0 | 2.80 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 2.18 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.10 Other | | 0.1424 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288875 -388.62564 -388.62564 -214.93014 -319.60224 40.482079 -365.67027 -388.62564 0 288900 -388.62848 -388.62848 22.830636 -24.036799 -6.3167995 98.845508 -388.62848 0 289000 -388.62925 -388.62925 -1.836941 2.0614429 12.415408 -19.987674 -388.62925 0 289100 -388.62929 -388.62929 2.473261 3.4693836 2.4407394 1.5096599 -388.62929 0 289200 -388.62929 -388.62929 0.10716358 0.11522892 0.21280867 -0.006546847 -388.62929 0 289300 -388.62929 -388.62929 -0.041166354 -0.20421458 0.076158125 0.0045573884 -388.62929 0 289400 -388.62929 -388.62929 -0.0013464611 -0.0037642315 -0.00083372806 0.00055857629 -388.62929 0 289444 -388.62929 -388.62929 -0.00047363319 -0.00023675107 0.0019752084 -0.0031593569 -388.62929 0 Loop time of 0.478454 on 1 procs for 569 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 = -388.625643707 -388.629294445 -388.629294445 Force two-norm initial, final = 0.591825 4.79156e-06 Force max component initial, final = 0.437574 3.78033e-06 Final line search alpha, max atom move = 1 3.78033e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36551 | 0.36551 | 0.36551 | 0.0 | 76.39 Neigh | 0.054487 | 0.054487 | 0.054487 | 0.0 | 11.39 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.26 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04217 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14126 ave 14126 max 14126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14126 Ave neighs/atom = 121.776 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 : 289444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289444 -388.65173 -388.65173 -291.35521 -319.9955 -16.949795 -537.12035 -388.65173 0 289500 -388.6596 -388.6596 90.938929 -30.229535 31.12755 271.91877 -388.6596 0 289600 -388.66157 -388.66157 14.250121 13.970888 6.7796971 21.999779 -388.66157 0 289700 -388.66195 -388.66195 0.47591508 1.5439803 2.6880716 -2.8043067 -388.66195 0 289800 -388.66195 -388.66195 0.043161571 0.032822431 0.05601975 0.040642532 -388.66195 0 289900 -388.66195 -388.66195 -0.062157469 -0.078554535 -0.067643253 -0.040274618 -388.66195 0 290000 -388.66195 -388.66195 -0.09770207 -0.097794859 -0.09720085 -0.098110502 -388.66195 0 290100 -388.66195 -388.66195 -0.016992471 -0.017206208 -0.016128582 -0.017642623 -388.66195 0 290200 -388.66195 -388.66195 -0.0026066207 -0.0026946 -0.0028837459 -0.0022415161 -388.66195 0 290300 -388.66195 -388.66195 8.4928887e-07 8.1699853e-06 5.2953129e-06 -1.0917432e-05 -388.66195 0 290370 -388.66195 -388.66195 -2.5371219e-08 3.4098193e-08 -6.2091642e-08 -4.8120206e-08 -388.66195 0 Loop time of 1.20615 on 1 procs for 926 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 = -388.651729066 -388.661951495 -388.661951495 Force two-norm initial, final = 0.761681 1.48487e-10 Force max component initial, final = 0.642237 7.40937e-11 Final line search alpha, max atom move = 1 7.40937e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97562 | 0.97562 | 0.97562 | 0.0 | 80.89 Neigh | 0.066949 | 0.066949 | 0.066949 | 0.0 | 5.55 Comm | 0.053647 | 0.053647 | 0.053647 | 0.0 | 4.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.08 Other | | 0.1088 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 Neighbor list builds = 195 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290370 -388.70892 -388.70892 -169.60734 -169.41469 -39.392413 -300.0149 -388.70892 0 290400 -388.71359 -388.71359 -26.167563 -88.287368 25.766951 -15.982272 -388.71359 0 290500 -388.7153 -388.7153 -13.492711 12.110391 -29.661188 -22.927335 -388.7153 0 290600 -388.7154 -388.7154 2.4447585 -0.062558241 1.5444642 5.8523697 -388.7154 0 290700 -388.7154 -388.7154 -1.687542 -2.8448398 0.40535396 -2.6231401 -388.7154 0 290800 -388.7154 -388.7154 -0.0066629708 -0.015930303 -0.012190214 0.0081316041 -388.7154 0 290900 -388.7154 -388.7154 -0.086417835 -0.061317178 -0.091539771 -0.10639656 -388.7154 0 291000 -388.7154 -388.7154 -0.02086604 -0.005755266 -0.01995327 -0.036889584 -388.7154 0 291100 -388.7154 -388.7154 -0.001334775 -0.0013232029 -0.0014402453 -0.0012408769 -388.7154 0 291200 -388.7154 -388.7154 5.1901506e-07 -1.2710499e-06 -5.2812717e-07 3.3562222e-06 -388.7154 0 291300 -388.7154 -388.7154 -5.8411746e-09 2.7854838e-08 -1.843534e-08 -2.6943022e-08 -388.7154 0 291396 -388.7154 -388.7154 -2.4125588e-09 -2.0739144e-09 3.2725527e-09 -8.4363148e-09 -388.7154 0 Loop time of 1.21159 on 1 procs for 1026 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708915839 -388.715400209 -388.715400209 Force two-norm initial, final = 0.442777 1.32208e-11 Force max component initial, final = 0.358166 1.00742e-11 Final line search alpha, max atom move = 1 1.00742e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91258 | 0.91258 | 0.91258 | 0.0 | 75.32 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 8.34 Comm | 0.053448 | 0.053448 | 0.053448 | 0.0 | 4.41 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.010883 | 0.010883 | 0.010883 | 0.0 | 0.90 Other | | 0.1334 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 136 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 : 291396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291396 -388.78017 -388.78017 -254.44614 -220.33371 -118.05805 -424.94666 -388.78017 0 291400 -388.78264 -388.78264 -472.79604 -585.39429 -919.56738 86.573544 -388.78264 0 291500 -388.78715 -388.78715 -2.7139454 -19.812478 -1.6040045 13.274646 -388.78715 0 291600 -388.78719 -388.78719 -0.79309882 -1.191778 -0.37192193 -0.81559656 -388.78719 0 291700 -388.78719 -388.78719 -0.51721822 -0.57387209 -0.61612503 -0.36165755 -388.78719 0 291800 -388.78719 -388.78719 -0.1403704 -0.11342392 -0.15961411 -0.14807316 -388.78719 0 291900 -388.78719 -388.78719 -0.012120449 -0.028517176 -0.01088769 0.0030435193 -388.78719 0 292000 -388.78719 -388.78719 -0.19691277 -0.17012042 -0.16944318 -0.25117472 -388.78719 0 292100 -388.78719 -388.78719 0.0069490132 -0.0049964295 0.029972523 -0.0041290539 -388.78719 0 292200 -388.78719 -388.78719 0.016169502 0.024989864 0.0057510911 0.01776755 -388.78719 0 292236 -388.78719 -388.78719 0.0009372353 0.0009781614 0.00091957798 0.00091396652 -388.78719 0 Loop time of 1.21769 on 1 procs for 840 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 = -388.780173398 -388.787192911 -388.787192911 Force two-norm initial, final = 0.620468 2.12967e-06 Force max component initial, final = 0.506875 1.16591e-06 Final line search alpha, max atom move = 1 1.16591e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93142 | 0.93142 | 0.93142 | 0.0 | 76.49 Neigh | 0.067848 | 0.067848 | 0.067848 | 0.0 | 5.57 Comm | 0.04308 | 0.04308 | 0.04308 | 0.0 | 3.54 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.07 Other | | 0.1743 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 292236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292236 -388.8658 -388.8658 -287.29703 -226.46981 -126.32546 -509.09581 -388.8658 0 292300 -388.87276 -388.87276 -24.015181 -31.272566 2.2558509 -43.028827 -388.87276 0 292400 -388.87298 -388.87298 -6.225298 -7.003279 -8.192129 -3.4804861 -388.87298 0 292500 -388.87304 -388.87304 4.2419656 6.7663985 2.3798555 3.5796427 -388.87304 0 292600 -388.87305 -388.87305 -0.13491688 -0.21470496 -0.1480205 -0.042025179 -388.87305 0 292700 -388.87305 -388.87305 0.1990129 0.36470193 0.0812348 0.15110197 -388.87305 0 292800 -388.87305 -388.87305 0.082909895 0.14019457 -0.042817834 0.15135295 -388.87305 0 292900 -388.87305 -388.87305 0.036853754 0.031084201 0.014542075 0.064934987 -388.87305 0 293000 -388.87305 -388.87305 0.0095412267 0.164352 -0.067820697 -0.067907619 -388.87305 0 293100 -388.87305 -388.87305 0.00010613207 -0.0014970139 0.0022907504 -0.00047534025 -388.87305 0 293168 -388.87305 -388.87305 1.1384121e-05 2.9617065e-05 7.951931e-06 -3.4166321e-06 -388.87305 0 Loop time of 0.685522 on 1 procs for 932 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 = -388.86579877 -388.873045906 -388.873045906 Force two-norm initial, final = 0.718499 8.24066e-08 Force max component initial, final = 0.606793 3.5278e-08 Final line search alpha, max atom move = 1 3.5278e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49879 | 0.49879 | 0.49879 | 0.0 | 72.76 Neigh | 0.070737 | 0.070737 | 0.070737 | 0.0 | 10.32 Comm | 0.05083 | 0.05083 | 0.05083 | 0.0 | 7.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.13 Other | | 0.06413 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 169 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293168 -388.96462 -388.96462 -406.35861 -366.56802 -165.81903 -686.68877 -388.96462 0 293200 -388.97417 -388.97417 86.966605 202.95393 99.514326 -41.568441 -388.97417 0 293300 -388.97623 -388.97623 6.5253413 33.322625 -25.067851 11.32125 -388.97623 0 293400 -388.97625 -388.97625 -0.13590538 -0.25829453 -0.056854969 -0.092566631 -388.97625 0 293500 -388.97625 -388.97625 -0.59913913 -0.90332864 -0.43811255 -0.4559762 -388.97625 0 293600 -388.97625 -388.97625 0.10317571 0.25812056 -0.019271958 0.070678518 -388.97625 0 293700 -388.97625 -388.97625 0.011240383 0.0095182083 0.011457042 0.012745899 -388.97625 0 293800 -388.97625 -388.97625 0.0082056298 0.0023529895 0.0062111613 0.016052739 -388.97625 0 293900 -388.97625 -388.97625 -0.00074488387 0.028373613 -0.051490185 0.02088192 -388.97625 0 293961 -388.97625 -388.97625 0.0002522296 0.00053336387 -0.00068767599 0.00091100092 -388.97625 0 Loop time of 0.556873 on 1 procs for 793 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 = -388.964621231 -388.976249996 -388.976249996 Force two-norm initial, final = 0.987257 2.06238e-06 Force max component initial, final = 0.817886 1.08512e-06 Final line search alpha, max atom move = 1 1.08512e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42197 | 0.42197 | 0.42197 | 0.0 | 75.77 Neigh | 0.033246 | 0.033246 | 0.033246 | 0.0 | 5.97 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 3.78 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.12 Other | | 0.07977 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 100 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 : 293961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293961 -389.08621 -389.08621 -422.26915 -260.62212 -133.22346 -872.96186 -389.08621 0 294000 -389.09712 -389.09712 -17.14591 -42.992518 38.418597 -46.86381 -389.09712 0 294100 -389.09769 -389.09769 6.2782918 3.0929984 10.256711 5.4851656 -389.09769 0 294200 -389.09778 -389.09778 -0.56101815 -1.0669464 -0.11628069 -0.49982737 -389.09778 0 294300 -389.09778 -389.09778 0.41033906 0.47354804 0.51305145 0.24441769 -389.09778 0 294400 -389.09778 -389.09778 -0.13938869 0.26761483 -0.41606862 -0.26971228 -389.09778 0 294500 -389.09778 -389.09778 0.35835129 0.42426267 0.39226368 0.25852753 -389.09778 0 294600 -389.09778 -389.09778 -0.0016037821 -0.010448575 0.033510357 -0.027873129 -389.09778 0 294700 -389.09778 -389.09778 -0.0092173046 -0.01351981 -0.0046805915 -0.0094515122 -389.09778 0 294800 -389.09778 -389.09778 -0.0022315234 -0.0066530698 0.0059914157 -0.0060329162 -389.09778 0 294900 -389.09778 -389.09778 -0.00027211579 0.00032240938 -0.00032027208 -0.00081848468 -389.09778 0 295000 -389.09778 -389.09778 -1.8185634e-05 7.9672378e-05 -0.00025077269 0.00011654341 -389.09778 0 295100 -389.09778 -389.09778 -7.3662548e-07 -9.6895977e-07 -5.8140124e-07 -6.5951543e-07 -389.09778 0 295185 -389.09778 -389.09778 -7.9392741e-10 -3.3855933e-09 3.3154106e-09 -2.3115996e-09 -389.09778 0 Loop time of 1.00921 on 1 procs for 1224 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08620894 -389.097781967 -389.097781967 Force two-norm initial, final = 1.13775 7.04854e-12 Force max component initial, final = 1.03869 4.02456e-12 Final line search alpha, max atom move = 1 4.02456e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81788 | 0.81788 | 0.81788 | 0.0 | 81.04 Neigh | 0.06316 | 0.06316 | 0.06316 | 0.0 | 6.26 Comm | 0.030402 | 0.030402 | 0.030402 | 0.0 | 3.01 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.03 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.13 Other | | 0.0962 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 86 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 : 295185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295185 -389.21281 -389.21281 -337.04438 -129.95879 -124.32829 -756.84607 -389.21281 0 295200 -389.22019 -389.22019 -125.53393 -234.36928 -47.94334 -94.289158 -389.22019 0 295300 -389.22133 -389.22133 2.6439309 5.8570114 3.7964862 -1.7217049 -389.22133 0 295400 -389.22136 -389.22136 0.57658126 0.93997551 -0.34870554 1.1384738 -389.22136 0 295500 -389.22136 -389.22136 0.32593011 0.55613058 0.18183113 0.23982861 -389.22136 0 295600 -389.22136 -389.22136 0.20818506 0.36537515 0.21809464 0.041085395 -389.22136 0 295700 -389.22136 -389.22136 0.03575428 -0.10652058 0.089690315 0.1240931 -389.22136 0 295800 -389.22136 -389.22136 0.12089031 0.14623285 0.088738338 0.12769975 -389.22136 0 295900 -389.22136 -389.22136 0.0017531419 -0.018319854 0.0021923792 0.0213869 -389.22136 0 296000 -389.22136 -389.22136 -0.0053935639 -0.0011955936 -0.0031504731 -0.011834625 -389.22136 0 296004 -389.22136 -389.22136 -0.0023451484 -0.004676208 -0.001279257 -0.0010799801 -389.22136 0 Loop time of 0.572204 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212813155 -389.221363208 -389.221363208 Force two-norm initial, final = 0.971824 5.95937e-06 Force max component initial, final = 0.899796 5.55517e-06 Final line search alpha, max atom move = 1 5.55517e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.457 | 0.457 | 0.457 | 0.0 | 79.87 Neigh | 0.032229 | 0.032229 | 0.032229 | 0.0 | 5.63 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 3.59 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.15 Other | | 0.0614 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 100 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 : 296004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296004 -389.32802 -389.32802 -247.5609 -63.576053 -75.59006 -603.51658 -389.32802 0 296100 -389.33409 -389.33409 -2.7753618 -1.1269803 1.3259964 -8.5251014 -389.33409 0 296200 -389.33413 -389.33413 -0.42528464 -0.3841712 -0.31451238 -0.57717033 -389.33413 0 296300 -389.33413 -389.33413 -1.7070546 -3.7115362 -0.68800293 -0.72162459 -389.33413 0 296400 -389.33413 -389.33413 0.334522 0.45565655 -0.1269878 0.67489726 -389.33413 0 296500 -389.33413 -389.33413 -0.029626989 -0.009452692 -0.11715735 0.037729072 -389.33413 0 296600 -389.33413 -389.33413 0.1318347 0.15119195 0.061832277 0.18247987 -389.33413 0 296700 -389.33413 -389.33413 -0.015991838 0.019950102 -0.029440015 -0.038485602 -389.33413 0 296767 -389.33413 -389.33413 0.00031327923 0.00034990253 0.00028469691 0.00030523826 -389.33413 0 Loop time of 0.631435 on 1 procs for 763 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 = -389.328016498 -389.334134521 -389.334134521 Force two-norm initial, final = 0.774184 1.17902e-06 Force max component initial, final = 0.717112 4.15508e-07 Final line search alpha, max atom move = 1 4.15508e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47917 | 0.47917 | 0.47917 | 0.0 | 75.89 Neigh | 0.058745 | 0.058745 | 0.058745 | 0.0 | 9.30 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 2.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.07383 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 296767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296767 -389.4241 -389.4241 -222.2672 -87.121988 -104.50163 -475.17798 -389.4241 0 296800 -389.42823 -389.42823 36.220202 19.69708 27.62701 61.336514 -389.42823 0 296900 -389.4285 -389.4285 -5.0122036 -7.9226325 -13.955239 6.8412602 -389.4285 0 297000 -389.42851 -389.42851 -0.11931856 -0.22209513 -0.036296566 -0.099563985 -389.42851 0 297100 -389.42851 -389.42851 -0.15724058 -0.14803991 0.015529051 -0.33921088 -389.42851 0 297200 -389.42851 -389.42851 0.0070780575 0.0069332988 0.0088166463 0.0054842274 -389.42851 0 297300 -389.42851 -389.42851 -0.00088199191 -0.0010310832 0.0012774053 -0.0028922978 -389.42851 0 297400 -389.42851 -389.42851 2.4085743e-05 7.9644607e-05 5.8846231e-05 -6.623361e-05 -389.42851 0 297429 -389.42851 -389.42851 -1.9898856e-05 4.0956617e-05 1.1646461e-05 -0.00011229965 -389.42851 0 Loop time of 0.466485 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 = -389.424101962 -389.428505903 -389.428505903 Force two-norm initial, final = 0.629746 1.4393e-07 Force max component initial, final = 0.564396 1.33397e-07 Final line search alpha, max atom move = 1 1.33397e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36996 | 0.36996 | 0.36996 | 0.0 | 79.31 Neigh | 0.029028 | 0.029028 | 0.029028 | 0.0 | 6.22 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 3.66 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.16 Other | | 0.04953 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297429 -389.49756 -389.49756 -112.50739 13.530857 -71.968931 -279.08408 -389.49756 0 297500 -389.49947 -389.49947 3.8739555 4.8964399 3.6880433 3.0373832 -389.49947 0 297600 -389.49949 -389.49949 0.22724357 0.42740744 0.74838215 -0.49405889 -389.49949 0 297700 -389.49949 -389.49949 0.0038366764 0.043130316 -0.023364251 -0.0082560356 -389.49949 0 297800 -389.49949 -389.49949 -0.00070794869 0.003679748 -0.0023066777 -0.0034969164 -389.49949 0 297900 -389.49949 -389.49949 -4.6596185e-06 -5.0841533e-06 -5.1477847e-06 -3.7469176e-06 -389.49949 0 298000 -389.49949 -389.49949 -4.3266898e-07 -6.0703645e-07 -4.6039697e-07 -2.3057353e-07 -389.49949 0 298027 -389.49949 -389.49949 -3.4676756e-08 -2.5092938e-08 -3.1436612e-08 -4.7500718e-08 -389.49949 0 Loop time of 0.810138 on 1 procs for 598 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 = -389.497564613 -389.499492741 -389.499492741 Force two-norm initial, final = 0.377074 7.51541e-11 Force max component initial, final = 0.331363 5.64048e-11 Final line search alpha, max atom move = 1 5.64048e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67982 | 0.67982 | 0.67982 | 0.0 | 83.91 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 2.60 Comm | 0.027977 | 0.027977 | 0.027977 | 0.0 | 3.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.08044 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 298027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298027 -389.5387 -389.5387 -58.389487 67.484705 -8.5733918 -234.07977 -389.5387 0 298100 -389.53938 -389.53938 -1.879929 -1.4512719 -1.9464737 -2.2420412 -389.53938 0 298200 -389.53939 -389.53939 -1.2748497 -2.2926797 -0.34158284 -1.1902864 -389.53939 0 298300 -389.53939 -389.53939 -0.53104716 1.8847606 -0.4150599 -3.0628422 -389.53939 0 298400 -389.53939 -389.53939 -0.7946209 -0.71399035 -0.91331116 -0.75656119 -389.53939 0 298500 -389.53939 -389.53939 0.15497762 0.17309518 0.10408049 0.1877572 -389.53939 0 298600 -389.53939 -389.53939 0.21632219 0.1419553 0.24883915 0.25817212 -389.53939 0 298700 -389.53939 -389.53939 -0.0071491316 -0.074882413 0.0144992 0.038935818 -389.53939 0 298800 -389.53939 -389.53939 -0.010710437 -0.006847499 0.0020360679 -0.027319881 -389.53939 0 298900 -389.53939 -389.53939 0.0002832433 0.00028702818 0.00032629877 0.00023640295 -389.53939 0 299000 -389.53939 -389.53939 4.2460769e-06 2.3264727e-05 -4.7260546e-05 3.673405e-05 -389.53939 0 299064 -389.53939 -389.53939 -8.6998949e-07 2.0247082e-07 -1.0868615e-05 8.0561753e-06 -389.53939 0 Loop time of 0.722768 on 1 procs for 1037 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 = -389.538704647 -389.53939134 -389.53939134 Force two-norm initial, final = 0.299836 1.61414e-08 Force max component initial, final = 0.277879 1.29011e-08 Final line search alpha, max atom move = 1 1.29011e-08 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59647 | 0.59647 | 0.59647 | 0.0 | 82.53 Neigh | 0.021137 | 0.021137 | 0.021137 | 0.0 | 2.92 Comm | 0.024578 | 0.024578 | 0.024578 | 0.0 | 3.40 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.14 Other | | 0.07936 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 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 : 299064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299064 -389.5449 -389.5449 56.567824 79.325209 54.653634 35.724629 -389.5449 0 299100 -389.54496 -389.54496 -3.0832778 -2.4881466 -1.8006587 -4.9610282 -389.54496 0 299200 -389.54497 -389.54497 -0.026771985 0.04835556 -0.12582777 -0.0028437425 -389.54497 0 299300 -389.54497 -389.54497 -0.00024546594 0.0022561671 -0.0021461639 -0.00084640103 -389.54497 0 299400 -389.54497 -389.54497 -1.8374841e-05 -0.00015841141 -9.9484156e-05 0.00020277105 -389.54497 0 299500 -389.54497 -389.54497 3.7049176e-06 3.8884189e-06 3.9637134e-06 3.2626205e-06 -389.54497 0 299600 -389.54497 -389.54497 1.7424155e-09 4.099806e-09 -5.8874117e-10 1.7161817e-09 -389.54497 0 299645 -389.54497 -389.54497 7.6446242e-09 6.0697523e-09 8.0355338e-09 8.8285866e-09 -389.54497 0 Loop time of 0.466974 on 1 procs for 581 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 = -389.544897238 -389.544965928 -389.544965928 Force two-norm initial, final = 0.126118 1.66314e-11 Force max component initial, final = 0.0941595 1.04804e-11 Final line search alpha, max atom move = 1 1.04804e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38143 | 0.38143 | 0.38143 | 0.0 | 81.68 Neigh | 0.0035443 | 0.0035443 | 0.0035443 | 0.0 | 0.76 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 5.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.05543 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 299645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299645 -389.52061 -389.52061 84.790617 35.042835 65.358325 153.97069 -389.52061 0 299700 -389.52123 -389.52123 -1.6784359 -1.8557539 -1.1884745 -1.9910793 -389.52123 0 299800 -389.52124 -389.52124 -0.89728693 -0.6955389 -1.2856143 -0.71070757 -389.52124 0 299900 -389.52124 -389.52124 -0.28938653 -0.36756737 -1.0221725 0.52158028 -389.52124 0 300000 -389.52124 -389.52124 -0.038235022 -0.56300734 0.13394625 0.31435602 -389.52124 0 300100 -389.52124 -389.52124 -0.086992592 -0.09085581 -0.084425156 -0.085696809 -389.52124 0 300200 -389.52124 -389.52124 0.00076422857 0.00014278762 0.0019083369 0.00024156118 -389.52124 0 300300 -389.52124 -389.52124 1.6242208e-07 -3.2262084e-06 -1.3703193e-06 5.0837939e-06 -389.52124 0 300400 -389.52124 -389.52124 -1.3622633e-07 2.8388492e-07 2.8001821e-07 -9.7258212e-07 -389.52124 0 300435 -389.52124 -389.52124 -8.7843166e-09 7.2195759e-10 -9.9673883e-09 -1.7107519e-08 -389.52124 0 Loop time of 0.741414 on 1 procs for 790 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 = -389.520611938 -389.521237585 -389.521237585 Force two-norm initial, final = 0.222773 3.69092e-11 Force max component initial, final = 0.182776 2.03077e-11 Final line search alpha, max atom move = 1 2.03077e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60631 | 0.60631 | 0.60631 | 0.0 | 81.78 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 2.84 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 2.77 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.05 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.12 Other | | 0.09217 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 60 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 : 300435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300435 -389.47494 -389.47494 88.627363 -1.0892842 70.326853 196.64452 -389.47494 0 300500 -389.476 -389.476 0.74690936 2.6927065 -2.7228864 2.2709079 -389.476 0 300600 -389.47601 -389.47601 -1.0151441 -1.0479889 -0.79555411 -1.2018893 -389.47601 0 300700 -389.47601 -389.47601 0.010871984 -0.012092287 0.23552043 -0.19081219 -389.47601 0 300800 -389.47601 -389.47601 0.0011576919 0.014512149 -0.00648369 -0.0045553836 -389.47601 0 300896 -389.47601 -389.47601 -5.038619e-06 0.00015733716 -0.00018319389 1.0740866e-05 -389.47601 0 Loop time of 0.366701 on 1 procs for 461 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474943347 -389.476009667 -389.476009667 Force two-norm initial, final = 0.278257 3.70257e-07 Force max component initial, final = 0.233464 2.17516e-07 Final line search alpha, max atom move = 1 2.17516e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29311 | 0.29311 | 0.29311 | 0.0 | 79.93 Neigh | 0.0184 | 0.0184 | 0.0184 | 0.0 | 5.02 Comm | 0.013121 | 0.013121 | 0.013121 | 0.0 | 3.58 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.13 Other | | 0.0415 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 300896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300896 -389.42546 -389.42546 24.420529 -12.923744 -103.64394 189.82927 -389.42546 0 300900 -389.42585 -389.42585 296.50371 275.8165 212.98126 400.71337 -389.42585 0 301000 -389.42609 -389.42609 0.71220257 -5.0559176 2.1396028 5.0529225 -389.42609 0 301100 -389.42609 -389.42609 -0.37890452 -0.58881955 -0.87265652 0.32476252 -389.42609 0 301200 -389.42609 -389.42609 -0.4157673 -0.44449568 -0.03033207 -0.77247416 -389.42609 0 301300 -389.42609 -389.42609 -0.91366645 -0.60988505 -1.045708 -1.0854063 -389.42609 0 301400 -389.42609 -389.42609 -0.057230967 -0.24105683 0.22346992 -0.15410599 -389.42609 0 301500 -389.42609 -389.42609 -0.099459238 -0.19350893 -0.070048033 -0.034820747 -389.42609 0 301600 -389.42609 -389.42609 0.033092467 -0.010092125 -0.0742595 0.18362903 -389.42609 0 301660 -389.42609 -389.42609 -0.0066254661 -0.0070588726 -0.0075620704 -0.0052554553 -389.42609 0 Loop time of 0.861075 on 1 procs for 764 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 = -389.425455561 -389.426089412 -389.426089412 Force two-norm initial, final = 0.273028 1.86283e-05 Force max component initial, final = 0.225402 8.98093e-06 Final line search alpha, max atom move = 1 8.98093e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71851 | 0.71851 | 0.71851 | 0.0 | 83.44 Neigh | 0.017524 | 0.017524 | 0.017524 | 0.0 | 2.04 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 3.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.09 Other | | 0.08979 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 301660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301660 -389.35686 -389.35686 155.168 -14.743565 96.598502 383.64906 -389.35686 0 301700 -389.35908 -389.35908 -1.4108395 -5.3462922 3.2356198 -2.121846 -389.35908 0 301800 -389.35917 -389.35917 -0.96429556 -0.1719444 -2.0258379 -0.6951044 -389.35917 0 301900 -389.35917 -389.35917 0.44112418 0.25941041 0.36488672 0.69907541 -389.35917 0 302000 -389.35917 -389.35917 -0.30169333 -0.8409323 0.048431083 -0.11257878 -389.35917 0 302100 -389.35917 -389.35917 -0.032219076 -0.024409889 -0.038261467 -0.033985871 -389.35917 0 302200 -389.35917 -389.35917 -0.0031012769 -0.013184256 0.018264745 -0.014384319 -389.35917 0 302300 -389.35917 -389.35917 -0.0078442602 -0.043388452 -0.0022151001 0.022070772 -389.35917 0 302400 -389.35917 -389.35917 -0.00012325557 0.0098097786 0.0014950036 -0.011674549 -389.35917 0 302500 -389.35917 -389.35917 -1.3973383e-05 0.00016923555 -8.4986108e-06 -0.00020265709 -389.35917 0 302521 -389.35917 -389.35917 0.00014960894 0.0001567844 0.00017222241 0.00011982001 -389.35917 0 Loop time of 0.549788 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356863689 -389.359169643 -389.359169643 Force two-norm initial, final = 0.502271 3.11556e-07 Force max component initial, final = 0.455565 2.0455e-07 Final line search alpha, max atom move = 1 2.0455e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44983 | 0.44983 | 0.44983 | 0.0 | 81.82 Neigh | 0.023388 | 0.023388 | 0.023388 | 0.0 | 4.25 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 3.42 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.04 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.14 Other | | 0.05685 | | | 10.34 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 302521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302521 -389.28743 -389.28743 144.36989 -40.183056 81.43231 391.8604 -389.28743 0 302600 -389.28959 -389.28959 -0.56710322 -1.0974238 -0.8866412 0.28275537 -389.28959 0 302700 -389.28961 -389.28961 0.75168358 2.2041083 0.021972349 0.028970146 -389.28961 0 302800 -389.28961 -389.28961 1.3185776 -0.90744208 2.6368904 2.2262844 -389.28961 0 302900 -389.28961 -389.28961 0.37109102 0.44494042 0.45357617 0.21475648 -389.28961 0 303000 -389.28961 -389.28961 0.159103 0.14655814 0.11685016 0.21390071 -389.28961 0 303100 -389.28961 -389.28961 0.25915775 0.17648273 0.41080193 0.19018857 -389.28961 0 303200 -389.28961 -389.28961 0.13294525 0.22000617 0.075702611 0.10312698 -389.28961 0 303300 -389.28961 -389.28961 0.00070778311 -1.0692334e-05 0.0083369794 -0.0062029378 -389.28961 0 303400 -389.28961 -389.28961 -0.00010409892 -0.00028388869 -6.1877723e-05 3.3469639e-05 -389.28961 0 303500 -389.28961 -389.28961 -7.6802225e-07 2.4706346e-05 -2.4418209e-05 -2.5922035e-06 -389.28961 0 303600 -389.28961 -389.28961 -3.6175808e-07 -3.8617659e-07 -3.9280088e-07 -3.0629678e-07 -389.28961 0 303700 -389.28961 -389.28961 -2.1155884e-10 1.5049501e-09 1.1086378e-09 -3.2482644e-09 -389.28961 0 303760 -389.28961 -389.28961 -1.7400192e-08 8.6360472e-10 -3.6474723e-08 -1.6589457e-08 -389.28961 0 Loop time of 0.816993 on 1 procs for 1239 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 = -389.287432868 -389.289613962 -389.289613962 Force two-norm initial, final = 0.506768 4.8091e-11 Force max component initial, final = 0.465421 4.33322e-11 Final line search alpha, max atom move = 1 4.33322e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68102 | 0.68102 | 0.68102 | 0.0 | 83.36 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.49 Comm | 0.027065 | 0.027065 | 0.027065 | 0.0 | 3.31 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.16 Other | | 0.08704 | | | 10.65 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 303760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303760 -389.22258 -389.22258 127.4955 -39.185005 65.872133 355.79939 -389.22258 0 303800 -389.22419 -389.22419 -23.998366 -33.834791 -15.027836 -23.13247 -389.22419 0 303900 -389.22429 -389.22429 3.0350014 2.0682071 2.5709575 4.4658397 -389.22429 0 304000 -389.22429 -389.22429 0.62788694 1.9722563 -0.64684361 0.55824809 -389.22429 0 304100 -389.22429 -389.22429 0.44045643 0.032198941 1.0492008 0.23996952 -389.22429 0 304200 -389.2243 -389.2243 0.19605083 0.45941057 0.10072316 0.028018756 -389.2243 0 304300 -389.2243 -389.2243 0.25833013 0.0066136275 0.35809887 0.4102779 -389.2243 0 304400 -389.2243 -389.2243 0.24627955 0.19368268 0.32582295 0.21933302 -389.2243 0 304500 -389.2243 -389.2243 0.27016098 0.22636528 0.31350718 0.27061046 -389.2243 0 304600 -389.2243 -389.2243 -0.011143616 -0.053739555 0.0064858592 0.013822849 -389.2243 0 304700 -389.2243 -389.2243 0.0012779658 -0.0055065971 0.0018837266 0.007456768 -389.2243 0 304800 -389.2243 -389.2243 0.001176481 0.001123697 0.0013108867 0.0010948595 -389.2243 0 304900 -389.2243 -389.2243 5.2395249e-05 1.2243122e-05 0.00012433402 2.0608611e-05 -389.2243 0 305000 -389.2243 -389.2243 -9.3317235e-08 -9.0964285e-08 -1.0942606e-07 -7.9561362e-08 -389.2243 0 305100 -389.2243 -389.2243 -2.9409205e-09 5.1066926e-09 -7.2949336e-09 -6.6345205e-09 -389.2243 0 305194 -389.2243 -389.2243 -9.7195636e-10 -8.6839004e-10 -5.3470742e-10 -1.5127716e-09 -389.2243 0 Loop time of 0.930509 on 1 procs for 1434 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222579579 -389.224296743 -389.224296743 Force two-norm initial, final = 0.456876 3.37254e-12 Force max component initial, final = 0.422684 1.79693e-12 Final line search alpha, max atom move = 1 1.79693e-12 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78782 | 0.78782 | 0.78782 | 0.0 | 84.67 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 1.96 Comm | 0.029265 | 0.029265 | 0.029265 | 0.0 | 3.15 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.03 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.15 Other | | 0.09351 | | | 10.05 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 54 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 : 305194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305194 -389.1676 -389.1676 123.32025 4.3226652 53.217544 312.42053 -389.1676 0 305200 -389.16849 -389.16849 25.096624 16.681592 23.965915 34.642364 -389.16849 0 305300 -389.16887 -389.16887 -0.011014583 -0.47553531 0.059367543 0.38312402 -389.16887 0 305400 -389.16887 -389.16887 -0.26049094 -0.17905266 -0.42524049 -0.17717966 -389.16887 0 305500 -389.16887 -389.16887 -0.45252704 -0.92650675 -0.34915593 -0.081918461 -389.16887 0 305600 -389.16887 -389.16887 -0.044721725 0.016060727 -0.034505734 -0.11572017 -389.16887 0 305700 -389.16887 -389.16887 -0.036390877 -0.030815241 -0.039555632 -0.038801757 -389.16887 0 305800 -389.16887 -389.16887 -0.023512621 -0.022570506 0.016537583 -0.06450494 -389.16887 0 305900 -389.16887 -389.16887 -0.040560036 -0.039484539 -0.043041686 -0.039153885 -389.16887 0 306000 -389.16887 -389.16887 0.00035642873 0.0019188479 0.00043644541 -0.0012860071 -389.16887 0 306100 -389.16887 -389.16887 1.6628163e-05 5.7099594e-06 3.5228484e-05 8.9460457e-06 -389.16887 0 306200 -389.16887 -389.16887 -5.3719089e-08 -3.8612845e-08 -6.5282483e-08 -5.726194e-08 -389.16887 0 306291 -389.16887 -389.16887 5.3228837e-09 4.2899422e-09 6.6900426e-09 4.9886662e-09 -389.16887 0 Loop time of 0.683987 on 1 procs for 1097 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 = -389.167602696 -389.168872396 -389.168872396 Force two-norm initial, final = 0.396594 2.01983e-11 Force max component initial, final = 0.371226 7.95142e-12 Final line search alpha, max atom move = 1 7.95142e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57561 | 0.57561 | 0.57561 | 0.0 | 84.15 Neigh | 0.012643 | 0.012643 | 0.012643 | 0.0 | 1.85 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 3.29 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.15 Other | | 0.07204 | | | 10.53 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 306291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306291 -389.12576 -389.12576 92.921326 -8.8350902 26.149805 261.44926 -389.12576 0 306300 -389.12643 -389.12643 -39.465137 -79.331369 -57.626327 18.562285 -389.12643 0 306400 -389.12657 -389.12657 -0.62800768 -0.15758545 -1.4499124 -0.27652524 -389.12657 0 306500 -389.12658 -389.12658 -0.056805447 -0.4321823 -0.029031871 0.29079783 -389.12658 0 306600 -389.12658 -389.12658 0.0089820334 -0.0034853271 -0.016028869 0.046460296 -389.12658 0 306700 -389.12658 -389.12658 3.0590557e-06 -1.5438864e-05 -9.5306314e-05 0.00011992235 -389.12658 0 306800 -389.12658 -389.12658 7.6368539e-08 -2.2029067e-06 -3.9267895e-07 2.8246913e-06 -389.12658 0 306900 -389.12658 -389.12658 -1.4014399e-08 -2.4757669e-08 -7.7846541e-09 -9.5008742e-09 -389.12658 0 307000 -389.12658 -389.12658 -4.2383907e-10 2.4893628e-10 -3.6986386e-10 -1.1505896e-09 -389.12658 0 307020 -389.12658 -389.12658 -3.9633814e-09 -4.0641942e-09 -5.268438e-09 -2.5575119e-09 -389.12658 0 Loop time of 0.449481 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125759112 -389.126578125 -389.126578125 Force two-norm initial, final = 0.327351 9.02893e-12 Force max component initial, final = 0.310723 6.26275e-12 Final line search alpha, max atom move = 1 6.26275e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36875 | 0.36875 | 0.36875 | 0.0 | 82.04 Neigh | 0.018778 | 0.018778 | 0.018778 | 0.0 | 4.18 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.50 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.14 Other | | 0.04543 | | | 10.11 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 60 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 : 307020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307020 -389.09405 -389.09405 82.431252 14.088779 7.0060462 226.19893 -389.09405 0 307100 -389.0946 -389.0946 -1.2305673 -9.3384342 8.023175 -2.3764428 -389.0946 0 307200 -389.0946 -389.0946 -1.111999 -1.1710112 -0.97979236 -1.1851934 -389.0946 0 307300 -389.0946 -389.0946 0.19897217 0.14334068 0.29891529 0.15466053 -389.0946 0 307400 -389.0946 -389.0946 -0.29483806 -0.33222022 -0.29900968 -0.25328427 -389.0946 0 307500 -389.0946 -389.0946 -0.00074860196 0.00092944607 -0.0014049965 -0.0017702555 -389.0946 0 307600 -389.0946 -389.0946 0.00099597301 0.0012423566 0.001022358 0.00072320443 -389.0946 0 307700 -389.0946 -389.0946 -1.5478772e-05 -1.8488662e-05 -1.9462308e-05 -8.4853473e-06 -389.0946 0 307800 -389.0946 -389.0946 1.726058e-07 2.6076758e-08 1.0677009e-07 3.8497056e-07 -389.0946 0 307900 -389.0946 -389.0946 9.5169479e-09 -2.7118577e-08 1.3637421e-08 4.2031999e-08 -389.0946 0 307972 -389.0946 -389.0946 2.0404465e-09 3.0364802e-09 1.0034777e-09 2.0813816e-09 -389.0946 0 Loop time of 0.568401 on 1 procs for 952 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 = -389.094053467 -389.094603899 -389.094603899 Force two-norm initial, final = 0.279905 6.78066e-12 Force max component initial, final = 0.268869 3.60973e-12 Final line search alpha, max atom move = 1 3.60973e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47301 | 0.47301 | 0.47301 | 0.0 | 83.22 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.08 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 3.36 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.14 Other | | 0.05781 | | | 10.17 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: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 52 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 : 307972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307972 -389.07454 -389.07454 146.58292 186.34078 18.520165 234.88782 -389.07454 0 308000 -389.07499 -389.07499 -26.639332 -34.436217 -17.839542 -27.642235 -389.07499 0 308100 -389.07507 -389.07507 -0.31558865 -0.043057591 -0.24050736 -0.663201 -389.07507 0 308200 -389.07507 -389.07507 0.5377557 0.43513911 0.59343226 0.58469574 -389.07507 0 308300 -389.07507 -389.07507 -0.44138889 -0.65055488 -0.41197588 -0.26163591 -389.07507 0 308400 -389.07507 -389.07507 -0.00093207153 0.018727314 0.026555445 -0.048078973 -389.07507 0 308492 -389.07507 -389.07507 4.9939453e-05 0.010520718 -0.011217256 0.00084635657 -389.07507 0 Loop time of 0.342364 on 1 procs for 520 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074538803 -389.075074616 -389.075074616 Force two-norm initial, final = 0.362989 1.83709e-05 Force max component initial, final = 0.279235 1.33403e-05 Final line search alpha, max atom move = 1 1.33403e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28304 | 0.28304 | 0.28304 | 0.0 | 82.67 Neigh | 0.010685 | 0.010685 | 0.010685 | 0.0 | 3.12 Comm | 0.011757 | 0.011757 | 0.011757 | 0.0 | 3.43 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.15 Other | | 0.03629 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 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 : 308492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308492 -389.06756 -389.06756 56.418044 19.851476 3.6668138 145.73584 -389.06756 0 308500 -389.06762 -389.06762 1.6175058 -5.996287 -8.4687748 19.317579 -389.06762 0 308600 -389.06769 -389.06769 2.5693284 -0.44650867 3.2316641 4.9228297 -389.06769 0 308700 -389.06769 -389.06769 -0.23726126 -0.36493463 -0.17338991 -0.17345925 -389.06769 0 308800 -389.06769 -389.06769 -0.013549355 -0.012140378 -0.015861254 -0.012646432 -389.06769 0 308900 -389.06769 -389.06769 -2.8005363e-06 3.1978541e-05 1.0329636e-05 -5.0709785e-05 -389.06769 0 308928 -389.06769 -389.06769 -1.9999929e-06 8.6575668e-07 -1.1959719e-06 -5.6697636e-06 -389.06769 0 Loop time of 0.297856 on 1 procs for 436 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 = -389.067558721 -389.067690198 -389.067690198 Force two-norm initial, final = 0.176276 1.68881e-08 Force max component initial, final = 0.17329 6.74129e-09 Final line search alpha, max atom move = 1 6.74129e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24419 | 0.24419 | 0.24419 | 0.0 | 81.98 Neigh | 0.010267 | 0.010267 | 0.010267 | 0.0 | 3.45 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.15 Other | | 0.03261 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 308928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308928 -389.07047 -389.07047 -36.042609 -150.60654 -13.109427 55.588143 -389.07047 0 309000 -389.07055 -389.07055 0.76541144 0.92786827 0.55554046 0.81282559 -389.07055 0 309100 -389.07055 -389.07055 0.035078499 -6.1662909e-05 0.042012614 0.063284547 -389.07055 0 309134 -389.07055 -389.07055 0.11660081 0.087789907 0.075498686 0.18651382 -389.07055 0 Loop time of 0.137401 on 1 procs for 206 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 = -389.070465865 -389.07055335 -389.07055335 Force two-norm initial, final = 0.194241 0.000265936 Force max component initial, final = 0.179099 0.000221762 Final line search alpha, max atom move = 1 0.000221762 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11081 | 0.11081 | 0.11081 | 0.0 | 80.65 Neigh | 0.0071676 | 0.0071676 | 0.0071676 | 0.0 | 5.22 Comm | 0.0049651 | 0.0049651 | 0.0049651 | 0.0 | 3.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.14 Other | | 0.01422 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 309134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309134 -389.08647 -389.08647 -0.76014447 -60.032087 2.0887974 55.662856 -389.08647 0 309200 -389.08661 -389.08661 -0.49838461 -2.0066981 0.1931236 0.31842062 -389.08661 0 309300 -389.08661 -389.08661 0.15489065 0.54179104 -0.035667288 -0.041451797 -389.08661 0 309400 -389.08661 -389.08661 0.15868709 0.010835423 -0.049304103 0.51452995 -389.08661 0 309500 -389.08661 -389.08661 0.024595169 0.12421146 0.015402591 -0.065828544 -389.08661 0 309586 -389.08661 -389.08661 0.00030278584 -0.0032462933 0.0020265586 0.0021280923 -389.08661 0 Loop time of 0.295438 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 = -389.08646537 -389.086607345 -389.086607345 Force two-norm initial, final = 0.108632 9.33438e-06 Force max component initial, final = 0.0713866 3.86073e-06 Final line search alpha, max atom move = 1 3.86073e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25213 | 0.25213 | 0.25213 | 0.0 | 85.34 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.40 Comm | 0.0096335 | 0.0096335 | 0.0096335 | 0.0 | 3.26 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.14 Other | | 0.03201 | | | 10.83 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 309586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309586 -389.11352 -389.11352 59.171233 85.075572 14.170368 78.267759 -389.11352 0 309600 -389.11369 -389.11369 4.4940535 4.0081059 4.2868705 5.1871843 -389.11369 0 309700 -389.1137 -389.1137 -0.2000706 -0.56407938 -0.20336011 0.16722769 -389.1137 0 309800 -389.1137 -389.1137 -0.33979535 -0.3067908 -0.044353767 -0.66824147 -389.1137 0 309900 -389.1137 -389.1137 -0.047463941 0.064366108 -0.14224242 -0.064515516 -389.1137 0 310000 -389.1137 -389.1137 -0.03387247 -0.030643914 -0.036470399 -0.034503098 -389.1137 0 310100 -389.1137 -389.1137 -0.0024664621 -0.0016604963 -0.0015658132 -0.0041730767 -389.1137 0 310200 -389.1137 -389.1137 -1.2736142e-05 -1.0922314e-05 -1.3206609e-05 -1.4079501e-05 -389.1137 0 310300 -389.1137 -389.1137 3.4441127e-06 2.6269521e-06 3.4976964e-06 4.2076896e-06 -389.1137 0 310400 -389.1137 -389.1137 5.0515787e-09 -8.3902999e-08 -7.1266151e-09 1.0618435e-07 -389.1137 0 310470 -389.1137 -389.1137 -3.7640431e-08 -7.0400886e-08 -3.2037957e-08 -1.048245e-08 -389.1137 0 Loop time of 0.556477 on 1 procs for 884 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 = -389.113524322 -389.113701517 -389.113701517 Force two-norm initial, final = 0.148476 9.39621e-11 Force max component initial, final = 0.101167 8.37192e-11 Final line search alpha, max atom move = 1 8.37192e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47146 | 0.47146 | 0.47146 | 0.0 | 84.72 Neigh | 0.0064092 | 0.0064092 | 0.0064092 | 0.0 | 1.15 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 3.26 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.15 Other | | 0.05945 | | | 10.68 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 310470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310470 -389.15157 -389.15157 -104.24056 -68.428663 -50.644965 -193.64806 -389.15157 0 310500 -389.15225 -389.15225 -35.791704 -31.588398 -58.566114 -17.220601 -389.15225 0 310600 -389.15228 -389.15228 0.71387535 0.003782674 1.3166682 0.8211752 -389.15228 0 310700 -389.15228 -389.15228 -0.35497987 -0.28917013 -0.49304677 -0.28272271 -389.15228 0 310800 -389.15228 -389.15228 -0.28403336 -0.086403383 -0.41238876 -0.35330793 -389.15228 0 310900 -389.15228 -389.15228 0.00042148479 5.5423464e-05 0.00022343901 0.00098559191 -389.15228 0 310992 -389.15228 -389.15228 0.00032848321 -0.000394127 0.00045348497 0.00092609165 -389.15228 0 Loop time of 0.450857 on 1 procs for 522 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 = -389.151565134 -389.152282815 -389.152282815 Force two-norm initial, final = 0.268487 1.318e-06 Force max component initial, final = 0.230292 1.10131e-06 Final line search alpha, max atom move = 1 1.10131e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38149 | 0.38149 | 0.38149 | 0.0 | 84.61 Neigh | 0.021789 | 0.021789 | 0.021789 | 0.0 | 4.83 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 2.70 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.03482 | | | 7.72 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 310992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310992 -389.19999 -389.19999 -110.46698 -29.807677 -60.033985 -241.55928 -389.19999 0 311000 -389.2008 -389.2008 0.42435379 15.407534 6.4258823 -20.560355 -389.2008 0 311100 -389.20103 -389.20103 -6.5622531 -11.882824 -9.0072835 1.2033477 -389.20103 0 311200 -389.20103 -389.20103 0.39714611 -0.21400664 0.56493797 0.84050701 -389.20103 0 311300 -389.20103 -389.20103 0.61838847 1.2457926 0.62099633 -0.011623567 -389.20103 0 311400 -389.20103 -389.20103 -0.0086785212 -0.00012265948 -0.0063167415 -0.019596163 -389.20103 0 311500 -389.20103 -389.20103 -0.059154481 -0.04103686 -0.050271212 -0.086155372 -389.20103 0 311561 -389.20103 -389.20103 -0.011891699 -0.0041923911 -0.016177782 -0.015304925 -389.20103 0 Loop time of 0.378797 on 1 procs for 569 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 = -389.199985119 -389.20103449 -389.20103449 Force two-norm initial, final = 0.318381 2.72745e-05 Force max component initial, final = 0.287226 1.92327e-05 Final line search alpha, max atom move = 1 1.92327e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31649 | 0.31649 | 0.31649 | 0.0 | 83.55 Neigh | 0.0072882 | 0.0072882 | 0.0072882 | 0.0 | 1.92 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.14 Other | | 0.04139 | | | 10.93 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 19 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 : 311561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311561 -389.25349 -389.25349 -114.4881 -15.77327 -70.948379 -256.74264 -389.25349 0 311600 -389.25476 -389.25476 -6.9750703 -28.536147 -21.647973 29.258909 -389.25476 0 311700 -389.25481 -389.25481 -0.25173118 -0.48870959 0.12911244 -0.39559637 -389.25481 0 311800 -389.25481 -389.25481 -0.25445798 -0.20598991 -0.2011827 -0.35620133 -389.25481 0 311900 -389.25481 -389.25481 -0.16126385 -0.34774429 -0.015448311 -0.12059895 -389.25481 0 312000 -389.25481 -389.25481 0.066399424 -0.019397907 0.24712408 -0.028527897 -389.25481 0 312100 -389.25481 -389.25481 0.0016856589 -6.3318896e-05 0.0012767761 0.0038435194 -389.25481 0 312186 -389.25481 -389.25481 0.022606897 0.034656648 0.021711842 0.011452202 -389.25481 0 Loop time of 0.414354 on 1 procs for 625 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 = -389.253494454 -389.254806869 -389.254806869 Force two-norm initial, final = 0.341192 5.11217e-05 Force max component initial, final = 0.305231 4.11934e-05 Final line search alpha, max atom move = 1 4.11934e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33943 | 0.33943 | 0.33943 | 0.0 | 81.92 Neigh | 0.016225 | 0.016225 | 0.016225 | 0.0 | 3.92 Comm | 0.013889 | 0.013889 | 0.013889 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.14 Other | | 0.0441 | | | 10.64 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 312186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312186 -389.30788 -389.30788 -236.15087 -103.43489 -85.525371 -519.49234 -389.30788 0 312200 -389.31038 -389.31038 17.080481 42.244172 69.181047 -60.183775 -389.31038 0 312300 -389.31115 -389.31115 21.591004 30.48449 28.615464 5.6730566 -389.31115 0 312400 -389.31118 -389.31118 -0.67427916 -0.86127781 -0.43828147 -0.7232782 -389.31118 0 312500 -389.31118 -389.31118 0.067851048 0.67644086 -0.45874984 -0.014137873 -389.31118 0 312600 -389.31118 -389.31118 -0.018182499 -0.01883365 -0.021822583 -0.013891262 -389.31118 0 312700 -389.31118 -389.31118 0.0030911092 0.0038887283 0.0027768927 0.0026077066 -389.31118 0 312800 -389.31118 -389.31118 -4.6720693e-06 -5.102535e-06 -2.4542251e-07 -8.6682503e-06 -389.31118 0 312900 -389.31118 -389.31118 9.1773621e-07 2.488279e-06 -9.0597098e-07 1.1709006e-06 -389.31118 0 312960 -389.31118 -389.31118 9.503297e-10 -4.9775472e-07 -1.9420709e-07 6.9481279e-07 -389.31118 0 Loop time of 0.520348 on 1 procs for 774 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 = -389.307878014 -389.311178522 -389.311178522 Force two-norm initial, final = 0.656615 1.04634e-09 Force max component initial, final = 0.617501 8.26035e-10 Final line search alpha, max atom move = 1 8.26035e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40947 | 0.40947 | 0.40947 | 0.0 | 78.69 Neigh | 0.038591 | 0.038591 | 0.038591 | 0.0 | 7.42 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 3.57 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.14 Other | | 0.05282 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 102 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 : 312960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312960 -389.36374 -389.36374 -202.66354 -78.865753 -85.105563 -444.0193 -389.36374 0 313000 -389.36616 -389.36616 -15.689021 -10.70495 -10.669238 -25.692876 -389.36616 0 313100 -389.36627 -389.36627 3.6473507 7.8658622 3.9569551 -0.88076528 -389.36627 0 313200 -389.36628 -389.36628 -4.6561264 -5.3704206 -2.5677487 -6.0302098 -389.36628 0 313300 -389.36628 -389.36628 -0.29230222 -0.036445403 -0.74151966 -0.098941583 -389.36628 0 313400 -389.36628 -389.36628 0.00029775228 0.00051612332 0.00046070048 -8.3566964e-05 -389.36628 0 313500 -389.36628 -389.36628 6.5104336e-05 5.4285934e-05 0.00014025355 7.7352247e-07 -389.36628 0 313600 -389.36628 -389.36628 1.2553965e-06 -7.8011145e-06 3.8003056e-05 -2.6435752e-05 -389.36628 0 313700 -389.36628 -389.36628 1.7253577e-06 1.9113606e-06 1.8675889e-06 1.3971235e-06 -389.36628 0 313800 -389.36628 -389.36628 -5.8285203e-09 7.4309214e-10 -5.9155278e-09 -1.2313125e-08 -389.36628 0 313820 -389.36628 -389.36628 7.2267482e-09 4.3156422e-09 2.9835148e-09 1.4381088e-08 -389.36628 0 Loop time of 0.559346 on 1 procs for 860 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363738825 -389.366278998 -389.366278998 Force two-norm initial, final = 0.565246 2.1242e-11 Force max component initial, final = 0.527571 1.70894e-11 Final line search alpha, max atom move = 1 1.70894e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 80.85 Neigh | 0.030701 | 0.030701 | 0.030701 | 0.0 | 5.49 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 3.48 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.14 Other | | 0.05598 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 90 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 : 313820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313820 -389.40829 -389.40829 -134.83618 -62.822563 -60.98972 -280.69626 -389.40829 0 313900 -389.40957 -389.40957 -0.85849954 -2.1245999 -1.1901776 0.73927886 -389.40957 0 314000 -389.4096 -389.4096 0.24180681 0.26808892 0.26763586 0.18969564 -389.4096 0 314100 -389.4096 -389.4096 -0.065433394 -0.087720903 -0.14250222 0.033922942 -389.4096 0 314200 -389.4096 -389.4096 0.0011874182 0.0056624532 0.0064384883 -0.0085386868 -389.4096 0 314300 -389.4096 -389.4096 -0.0063557257 0.0075536049 -0.025678063 -0.00094271896 -389.4096 0 314400 -389.4096 -389.4096 -1.1466673e-06 -9.5082392e-08 -1.2339075e-06 -2.111012e-06 -389.4096 0 314500 -389.4096 -389.4096 -3.1679909e-07 -2.1794263e-07 -3.7218949e-07 -3.6026515e-07 -389.4096 0 314600 -389.4096 -389.4096 8.9791677e-08 9.0247384e-08 4.5035395e-08 1.3409225e-07 -389.4096 0 314660 -389.4096 -389.4096 2.1514213e-08 2.2181649e-08 1.2263494e-08 3.0097498e-08 -389.4096 0 Loop time of 0.575601 on 1 procs for 840 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 = -389.408294992 -389.409596025 -389.409596025 Force two-norm initial, final = 0.367724 4.72869e-11 Force max component initial, final = 0.333408 3.5752e-11 Final line search alpha, max atom move = 1 3.5752e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47762 | 0.47762 | 0.47762 | 0.0 | 82.98 Neigh | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.73 Comm | 0.020111 | 0.020111 | 0.020111 | 0.0 | 3.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.15 Other | | 0.06113 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 314660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314660 -389.43192 -389.43192 -40.609995 -43.436974 -9.2740625 -69.118948 -389.43192 0 314700 -389.43223 -389.43223 -1.3749686 -3.8886255 -1.95307 1.7167897 -389.43223 0 314800 -389.43224 -389.43224 0.85990071 -0.60087978 0.7899212 2.3906607 -389.43224 0 314900 -389.43224 -389.43224 0.6601928 0.99858932 1.1061833 -0.12419418 -389.43224 0 315000 -389.43224 -389.43224 0.52699701 1.1646433 -0.08239382 0.49874159 -389.43224 0 315100 -389.43224 -389.43224 0.010097851 0.0097113199 0.011152248 0.0094299856 -389.43224 0 315200 -389.43224 -389.43224 0.01064233 0.04771449 -0.025015608 0.0092281063 -389.43224 0 315300 -389.43224 -389.43224 0.0063452074 0.0045010063 0.0084923876 0.0060422284 -389.43224 0 315400 -389.43224 -389.43224 0.0015164409 -0.00027811813 0.0018334457 0.0029939951 -389.43224 0 315461 -389.43224 -389.43224 -4.8510878e-05 -5.7509567e-05 -4.1885092e-05 -4.6137976e-05 -389.43224 0 Loop time of 0.490934 on 1 procs for 801 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 = -389.431924097 -389.432236641 -389.432236641 Force two-norm initial, final = 0.115644 1.07767e-07 Force max component initial, final = 0.082082 6.82898e-08 Final line search alpha, max atom move = 1 6.82898e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41205 | 0.41205 | 0.41205 | 0.0 | 83.93 Neigh | 0.012587 | 0.012587 | 0.012587 | 0.0 | 2.56 Comm | 0.016088 | 0.016088 | 0.016088 | 0.0 | 3.28 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.15 Other | | 0.04933 | | | 10.05 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 315461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315461 -389.43069 -389.43069 -28.625465 -54.356214 23.321797 -54.841977 -389.43069 0 315500 -389.43071 -389.43071 -1.9490357 -3.2220598 -2.9510227 0.32597546 -389.43071 0 315600 -389.43071 -389.43071 0.0043224911 -0.020983885 0.0069794979 0.026971861 -389.43071 0 315635 -389.43071 -389.43071 0.057919077 0.059190044 0.12674269 -0.012175498 -389.43071 0 Loop time of 0.13264 on 1 procs for 174 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 = -389.430690149 -389.430709367 -389.430709367 Force two-norm initial, final = 0.0960262 0.000171398 Force max component initial, final = 0.0651219 0.000150485 Final line search alpha, max atom move = 1 0.000150485 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10799 | 0.10799 | 0.10799 | 0.0 | 81.42 Neigh | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 2.87 Comm | 0.0042074 | 0.0042074 | 0.0042074 | 0.0 | 3.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.15 Other | | 0.01641 | | | 12.37 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 315635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315635 -389.40104 -389.40104 39.053234 13.386799 75.472643 28.30026 -389.40104 0 315700 -389.4016 -389.4016 0.12230477 0.14890502 -0.18011124 0.39812052 -389.4016 0 315800 -389.4016 -389.4016 0.26536426 0.090874248 0.26404298 0.44117556 -389.4016 0 315900 -389.4016 -389.4016 0.042661582 0.063821437 -0.0056343044 0.069797613 -389.4016 0 316000 -389.4016 -389.4016 0.024141134 -0.074869492 0.029865411 0.11742748 -389.4016 0 316100 -389.4016 -389.4016 7.5291423e-06 0.00016437042 -0.00020548301 6.3700014e-05 -389.4016 0 316200 -389.4016 -389.4016 6.1832728e-07 7.1628085e-07 7.1591798e-07 4.22783e-07 -389.4016 0 316226 -389.4016 -389.4016 -2.0998665e-08 -2.3554354e-09 -1.1019852e-08 -4.9620708e-08 -389.4016 0 Loop time of 0.398971 on 1 procs for 591 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 = -389.401043226 -389.401595906 -389.401595906 Force two-norm initial, final = 0.138313 1.59867e-10 Force max component initial, final = 0.089616 5.8924e-11 Final line search alpha, max atom move = 1 5.8924e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3398 | 0.3398 | 0.3398 | 0.0 | 85.17 Neigh | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.20 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 3.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.16 Other | | 0.04458 | | | 11.17 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 316226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316226 -389.34151 -389.34151 196.44301 140.67042 106.7187 341.9399 -389.34151 0 316300 -389.34405 -389.34405 -1.4556326 0.034212068 -2.5968994 -1.8042105 -389.34405 0 316400 -389.34407 -389.34407 -0.75048239 -0.82063637 -0.85601256 -0.57479822 -389.34407 0 316500 -389.34407 -389.34407 -0.00021538045 -0.077263009 0.049955031 0.026661837 -389.34407 0 316600 -389.34407 -389.34407 0.0077032969 -0.013182614 0.029787214 0.0065052904 -389.34407 0 316641 -389.34407 -389.34407 -0.0015950985 -0.0028412126 -0.0019461294 2.0464511e-06 -389.34407 0 Loop time of 0.278822 on 1 procs for 415 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 = -389.341509534 -389.344074762 -389.344074762 Force two-norm initial, final = 0.498946 4.27952e-06 Force max component initial, final = 0.406038 3.37479e-06 Final line search alpha, max atom move = 1 3.37479e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22069 | 0.22069 | 0.22069 | 0.0 | 79.15 Neigh | 0.021095 | 0.021095 | 0.021095 | 0.0 | 7.57 Comm | 0.0097051 | 0.0097051 | 0.0097051 | 0.0 | 3.48 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.13 Other | | 0.0269 | | | 9.65 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 316641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316641 -389.25621 -389.25621 250.88494 132.52725 76.983458 543.14412 -389.25621 0 316700 -389.26076 -389.26076 -4.9708928 -4.227945 -9.1181821 -1.5665514 -389.26076 0 316800 -389.26082 -389.26082 3.3244802 2.8941742 3.0540055 4.0252609 -389.26082 0 316900 -389.26083 -389.26083 0.099323554 0.10126971 0.16483713 0.031863824 -389.26083 0 317000 -389.26083 -389.26083 0.26775346 0.3014912 0.30771995 0.19404922 -389.26083 0 317100 -389.26083 -389.26083 0.03654348 0.01577876 0.026243426 0.067608253 -389.26083 0 317200 -389.26083 -389.26083 0.00022271799 0.00039063247 0.00056017706 -0.00028265557 -389.26083 0 317300 -389.26083 -389.26083 6.5103426e-06 -6.599593e-06 5.0448022e-05 -2.4317401e-05 -389.26083 0 317400 -389.26083 -389.26083 -1.4414688e-07 -1.943588e-07 -1.7505339e-07 -6.3028443e-08 -389.26083 0 317500 -389.26083 -389.26083 -9.0707613e-10 -4.7972429e-09 2.4120417e-10 1.8348104e-09 -389.26083 0 317566 -389.26083 -389.26083 -2.2578083e-09 -3.3744493e-09 -3.4971568e-09 9.8181195e-11 -389.26083 0 Loop time of 0.65121 on 1 procs for 925 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 = -389.256206581 -389.2608269 -389.2608269 Force two-norm initial, final = 0.72012 7.18241e-12 Force max component initial, final = 0.645111 4.1547e-12 Final line search alpha, max atom move = 1 4.1547e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52334 | 0.52334 | 0.52334 | 0.0 | 80.36 Neigh | 0.037532 | 0.037532 | 0.037532 | 0.0 | 5.76 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 3.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.15 Other | | 0.066 | | | 10.14 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 94 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 : 317566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317566 -389.15188 -389.15188 336.37862 164.57457 122.90046 721.66083 -389.15188 0 317600 -389.15858 -389.15858 -2.8593647 -10.110297 15.660493 -14.12829 -389.15858 0 317700 -389.15895 -389.15895 0.40012312 6.0653977 -3.3452448 -1.5197835 -389.15895 0 317800 -389.15898 -389.15898 0.89900682 0.57234979 0.16885181 1.9558189 -389.15898 0 317900 -389.15898 -389.15898 0.23028782 0.40730361 0.07220339 0.21135646 -389.15898 0 318000 -389.15898 -389.15898 -0.12169669 -0.10458216 -0.31150149 0.050993567 -389.15898 0 318100 -389.15898 -389.15898 -0.11330977 -0.027430421 -0.1928898 -0.11960907 -389.15898 0 318200 -389.15898 -389.15898 -0.066292828 0.08324555 -0.16013629 -0.12198774 -389.15898 0 318300 -389.15898 -389.15898 -0.0099779799 0.052046016 -0.086184315 0.0042043595 -389.15898 0 318400 -389.15898 -389.15898 -0.0021241786 -0.0017695739 -0.0040528215 -0.00055014057 -389.15898 0 318424 -389.15898 -389.15898 -0.007585692 -0.0037756621 -0.011916948 -0.007064466 -389.15898 0 Loop time of 0.527161 on 1 procs for 858 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 = -389.151875118 -389.158978294 -389.158978294 Force two-norm initial, final = 0.945295 1.75713e-05 Force max component initial, final = 0.85741 1.41637e-05 Final line search alpha, max atom move = 1 1.41637e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43885 | 0.43885 | 0.43885 | 0.0 | 83.25 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 3.10 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 3.35 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.14 Other | | 0.0534 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318424 -389.03928 -389.03928 350.53438 159.32197 92.782301 799.49887 -389.03928 0 318500 -389.04753 -389.04753 -16.028924 -19.146369 -17.205243 -11.735161 -389.04753 0 318600 -389.04764 -389.04764 -0.50098426 -2.3545661 -3.1314119 3.9830253 -389.04764 0 318700 -389.04764 -389.04764 0.2459085 0.88481152 0.86201857 -1.0091046 -389.04764 0 318800 -389.04764 -389.04764 0.68540726 0.25777093 1.2182495 0.58020141 -389.04764 0 318900 -389.04764 -389.04764 0.27796419 0.65241492 -0.20100114 0.38247879 -389.04764 0 319000 -389.04764 -389.04764 0.19878153 -0.14151611 0.4453639 0.29249681 -389.04764 0 319100 -389.04764 -389.04764 0.076089558 0.071981023 0.088416057 0.067871595 -389.04764 0 319200 -389.04764 -389.04764 -0.0022882147 0.012898592 0.0016919855 -0.021455221 -389.04764 0 319300 -389.04764 -389.04764 5.3540792e-05 -0.00012660806 0.00034733677 -6.0106335e-05 -389.04764 0 319324 -389.04764 -389.04764 1.4691541e-06 -3.395049e-05 4.1754166e-05 -3.3962131e-06 -389.04764 0 Loop time of 0.634898 on 1 procs for 900 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 = -389.039278203 -389.047640793 -389.047640793 Force two-norm initial, final = 1.02823 1.10753e-07 Force max component initial, final = 0.950324 4.96578e-08 Final line search alpha, max atom move = 1 4.96578e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49309 | 0.49309 | 0.49309 | 0.0 | 77.66 Neigh | 0.05402 | 0.05402 | 0.05402 | 0.0 | 8.51 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 3.60 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.14 Other | | 0.06387 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 166 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319324 -388.92849 -388.92849 402.42837 227.87926 123.43949 855.96638 -388.92849 0 319400 -388.93808 -388.93808 15.866103 21.881181 31.302316 -5.5851891 -388.93808 0 319500 -388.93864 -388.93864 -9.7781852 -2.3697911 -9.7645424 -17.200222 -388.93864 0 319600 -388.93865 -388.93865 -0.058798541 -0.099029573 -0.01579091 -0.061575139 -388.93865 0 319700 -388.93865 -388.93865 -0.15797285 -0.096472312 -0.18536744 -0.19207881 -388.93865 0 319800 -388.93865 -388.93865 0.012389105 0.018861872 0.014282595 0.0040228475 -388.93865 0 319900 -388.93865 -388.93865 0.00014074355 0.00027513942 -0.0001692727 0.00031636392 -388.93865 0 320000 -388.93865 -388.93865 4.929407e-06 5.5691442e-06 5.0168864e-06 4.2021903e-06 -388.93865 0 320100 -388.93865 -388.93865 -2.886374e-08 -6.2539471e-08 4.7222204e-07 -4.9627379e-07 -388.93865 0 320180 -388.93865 -388.93865 -1.6646523e-09 1.0946597e-09 -1.2685706e-09 -4.8200459e-09 -388.93865 0 Loop time of 0.570563 on 1 procs for 856 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 = -388.928490394 -388.938652003 -388.938652003 Force two-norm initial, final = 1.1123 8.6294e-12 Force max component initial, final = 1.018 5.73182e-12 Final line search alpha, max atom move = 1 5.73182e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45169 | 0.45169 | 0.45169 | 0.0 | 79.17 Neigh | 0.042156 | 0.042156 | 0.042156 | 0.0 | 7.39 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 3.49 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.15 Other | | 0.0558 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 126 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 : 320180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320180 -388.83497 -388.83497 433.79777 327.4564 113.75215 860.18475 -388.83497 0 320200 -388.84396 -388.84396 25.671642 3.1348021 28.054361 45.825762 -388.84396 0 320300 -388.84626 -388.84626 -34.415278 -15.982214 -54.202851 -33.06077 -388.84626 0 320400 -388.84629 -388.84629 2.5068705 0.93231 3.4965471 3.0917543 -388.84629 0 320500 -388.84629 -388.84629 0.33948405 0.068573103 0.92073232 0.02914673 -388.84629 0 320600 -388.84629 -388.84629 0.36212394 0.27629847 0.25989666 0.55017668 -388.84629 0 320700 -388.84629 -388.84629 0.1133208 0.039769452 0.065431125 0.23476182 -388.84629 0 320800 -388.84629 -388.84629 0.106086 0.07141541 -0.057064061 0.30390666 -388.84629 0 320900 -388.84629 -388.84629 0.031253917 0.13365111 -0.054542699 0.014653344 -388.84629 0 321000 -388.84629 -388.84629 -0.010841147 -0.0097505426 -0.012247423 -0.010525477 -388.84629 0 321100 -388.84629 -388.84629 -1.8867561e-05 -0.00062413181 0.00010021399 0.00046731513 -388.84629 0 321177 -388.84629 -388.84629 6.1725871e-07 3.6429649e-05 -1.6346753e-05 -1.823112e-05 -388.84629 0 Loop time of 0.6696 on 1 procs for 997 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 = -388.834972527 -388.846291951 -388.846291951 Force two-norm initial, final = 1.14455 5.32681e-08 Force max component initial, final = 1.02384 4.33985e-08 Final line search alpha, max atom move = 1 4.33985e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53972 | 0.53972 | 0.53972 | 0.0 | 80.60 Neigh | 0.038954 | 0.038954 | 0.038954 | 0.0 | 5.82 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 3.43 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.15 Other | | 0.06679 | | | 9.98 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 110 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 : 321177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321177 -388.76419 -388.76419 246.49006 160.80835 2.7366519 575.92518 -388.76419 0 321200 -388.76958 -388.76958 -6.256002 -19.220832 -3.8238121 4.2766384 -388.76958 0 321300 -388.77035 -388.77035 0.44583283 2.240552 -1.6671455 0.76409196 -388.77035 0 321400 -388.77038 -388.77038 0.039936501 -0.08400921 -0.53871366 0.74253238 -388.77038 0 321500 -388.77038 -388.77038 0.13783946 0.54126032 -0.82309306 0.69535113 -388.77038 0 321600 -388.77038 -388.77038 -0.41087954 -0.29123393 -0.61102933 -0.33037537 -388.77038 0 321700 -388.77038 -388.77038 -0.0049276936 -0.012735368 0.0086244449 -0.010672157 -388.77038 0 321800 -388.77038 -388.77038 -0.00010951249 -0.00013167273 -0.00010799689 -8.8867865e-05 -388.77038 0 321900 -388.77038 -388.77038 1.1060817e-07 2.4077771e-06 5.0540934e-07 -2.581362e-06 -388.77038 0 321935 -388.77038 -388.77038 1.3338883e-06 1.3702053e-06 1.3268592e-06 1.3046006e-06 -388.77038 0 Loop time of 0.482044 on 1 procs for 758 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.764194831 -388.770377532 -388.770377532 Force two-norm initial, final = 0.747987 2.98879e-09 Force max component initial, final = 0.686148 1.63339e-09 Final line search alpha, max atom move = 1 1.63339e-09 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39165 | 0.39165 | 0.39165 | 0.0 | 81.25 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 5.28 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 3.43 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.14 Other | | 0.04758 | | | 9.87 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 321935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321935 -388.70458 -388.70458 226.77018 174.964 21.012554 484.33399 -388.70458 0 322000 -388.70986 -388.70986 -52.182812 0.56392957 -89.570252 -67.542114 -388.70986 0 322100 -388.71001 -388.71001 -1.3800415 -1.5134539 -2.820273 0.19360232 -388.71001 0 322200 -388.71003 -388.71003 0.016152389 -0.55477076 0.17727614 0.42595179 -388.71003 0 322300 -388.71003 -388.71003 -0.083126116 -0.09315751 -0.08400238 -0.072218457 -388.71003 0 322373 -388.71003 -388.71003 0.043635545 0.07033315 0.04985573 0.010717754 -388.71003 0 Loop time of 0.327122 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 = -388.704580179 -388.710027069 -388.710027069 Force two-norm initial, final = 0.644733 0.000117938 Force max component initial, final = 0.577382 8.38958e-05 Final line search alpha, max atom move = 1 8.38958e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2415 | 0.2415 | 0.2415 | 0.0 | 73.83 Neigh | 0.039387 | 0.039387 | 0.039387 | 0.0 | 12.04 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 3.82 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.13 Other | | 0.03325 | | | 10.17 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322373 -388.66164 -388.66164 194.76887 199.98202 14.206366 370.11823 -388.66164 0 322400 -388.66541 -388.66541 -92.397709 -50.129093 -128.24382 -98.820209 -388.66541 0 322500 -388.66622 -388.66622 -3.2599432 -0.38203158 1.014169 -10.411967 -388.66622 0 322600 -388.66627 -388.66627 -2.7679837 -4.0957714 -2.3958709 -1.8123086 -388.66627 0 322700 -388.66627 -388.66627 0.84645211 0.42338343 0.62794181 1.4880311 -388.66627 0 322800 -388.66627 -388.66627 0.012890377 -0.013019395 0.051425792 0.00026473333 -388.66627 0 322900 -388.66627 -388.66627 0.22830147 0.22553779 0.29475692 0.16460969 -388.66627 0 322964 -388.66627 -388.66627 0.016825903 -0.016215132 0.024109977 0.042582864 -388.66627 0 Loop time of 0.418187 on 1 procs for 591 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 = -388.661637996 -388.666268497 -388.666268497 Force two-norm initial, final = 0.525832 6.70836e-05 Force max component initial, final = 0.441509 5.07888e-05 Final line search alpha, max atom move = 1 5.07888e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31058 | 0.31058 | 0.31058 | 0.0 | 74.27 Neigh | 0.051956 | 0.051956 | 0.051956 | 0.0 | 12.42 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.82 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.13 Other | | 0.03903 | | | 9.33 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 158 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 : 322964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322964 -388.63586 -388.63586 193.88453 305.91477 4.671945 271.06688 -388.63586 0 323000 -388.63881 -388.63881 -14.619734 -29.148135 -57.156405 42.445339 -388.63881 0 323100 -388.63918 -388.63918 -3.59741 -3.8427786 -5.0680221 -1.8814293 -388.63918 0 323200 -388.63923 -388.63923 0.12856533 0.30601448 -0.19950812 0.27918962 -388.63923 0 323300 -388.63923 -388.63923 -0.30178715 -0.40044345 -0.023500772 -0.48141721 -388.63923 0 323400 -388.63923 -388.63923 -0.0042330046 0.0011921907 -0.016759727 0.0028685221 -388.63923 0 323500 -388.63923 -388.63923 -0.0021717774 -0.0033636049 0.0045793552 -0.0077310826 -388.63923 0 323600 -388.63923 -388.63923 -5.4799026e-06 -4.4646363e-07 -6.3494235e-06 -9.6438206e-06 -388.63923 0 323700 -388.63923 -388.63923 -4.1177307e-08 4.906797e-07 7.7175867e-07 -1.3859703e-06 -388.63923 0 323800 -388.63923 -388.63923 -3.2494533e-09 -5.414881e-09 2.3420534e-09 -6.6755325e-09 -388.63923 0 323847 -388.63923 -388.63923 1.689265e-08 1.1655839e-08 1.551081e-08 2.3511299e-08 -388.63923 0 Loop time of 0.580449 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63586044 -388.639229007 -388.639229007 Force two-norm initial, final = 0.502708 4.25837e-11 Force max component initial, final = 0.365173 2.80663e-11 Final line search alpha, max atom move = 1 2.80663e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 78.65 Neigh | 0.044176 | 0.044176 | 0.044176 | 0.0 | 7.61 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 3.60 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.14 Other | | 0.05789 | | | 9.97 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: 14231 ave 14231 max 14231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14231 Ave neighs/atom = 122.681 Neighbor list builds = 128 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 : 323847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323847 -388.62647 -388.62647 222.86371 315.00402 18.270505 335.31659 -388.62647 0 323900 -388.6288 -388.6288 49.086007 41.069441 49.419992 56.768589 -388.6288 0 324000 -388.62905 -388.62905 4.508889 9.942876 2.680709 0.90308189 -388.62905 0 324100 -388.62907 -388.62907 -0.85017475 -0.76020014 -0.7330314 -1.0572927 -388.62907 0 324200 -388.62907 -388.62907 3.3207866 4.8288222 4.2524132 0.8811244 -388.62907 0 324300 -388.62907 -388.62907 0.038972693 -0.0034971843 0.082170455 0.038244809 -388.62907 0 324400 -388.62907 -388.62907 -0.0034428061 0.013925006 -0.027337738 0.0030843132 -388.62907 0 324500 -388.62907 -388.62907 -0.0060290462 -0.0067116606 -0.0062022404 -0.0051732375 -388.62907 0 324600 -388.62907 -388.62907 -0.0016173651 -0.0016431508 -0.0017027469 -0.0015061975 -388.62907 0 324700 -388.62907 -388.62907 -1.1584921e-06 -9.850737e-07 -1.2918296e-06 -1.198573e-06 -388.62907 0 324800 -388.62907 -388.62907 7.319872e-09 8.5512782e-09 9.4882258e-09 3.9201118e-09 -388.62907 0 324887 -388.62907 -388.62907 -7.3160536e-10 -3.5086947e-11 -3.0039292e-09 8.4420011e-10 -388.62907 0 Loop time of 0.662427 on 1 procs for 1040 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 = -388.626466953 -388.629066585 -388.629066585 Force two-norm initial, final = 0.558312 6.23737e-12 Force max component initial, final = 0.400516 3.59095e-12 Final line search alpha, max atom move = 1 3.59095e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53703 | 0.53703 | 0.53703 | 0.0 | 81.07 Neigh | 0.033589 | 0.033589 | 0.033589 | 0.0 | 5.07 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 3.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.14 Other | | 0.06721 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 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 : 324887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324887 -388.62582 -388.62582 83.765742 54.45974 -2.0231742 198.86066 -388.62582 0 324900 -388.62617 -388.62617 9.9944432 19.397373 34.305731 -23.719774 -388.62617 0 325000 -388.62647 -388.62647 -11.386627 -11.113089 -16.827796 -6.2189952 -388.62647 0 325100 -388.62648 -388.62648 -0.14766142 -0.21853058 0.33514784 -0.55960151 -388.62648 0 325200 -388.62648 -388.62648 0.068894351 -0.019714927 0.091281543 0.13511644 -388.62648 0 325300 -388.62648 -388.62648 -0.0040591086 -0.0048235313 -0.0029820375 -0.004371757 -388.62648 0 325400 -388.62648 -388.62648 -0.0052386266 -0.0061909389 -0.0048985935 -0.0046263474 -388.62648 0 325430 -388.62648 -388.62648 -0.00028422307 -0.0014603356 0.00035935626 0.00024831014 -388.62648 0 Loop time of 0.360858 on 1 procs for 543 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 = -388.625824338 -388.626479343 -388.626479343 Force two-norm initial, final = 0.249247 1.83818e-06 Force max component initial, final = 0.237664 1.74583e-06 Final line search alpha, max atom move = 1 1.74583e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28067 | 0.28067 | 0.28067 | 0.0 | 77.78 Neigh | 0.031249 | 0.031249 | 0.031249 | 0.0 | 8.66 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 3.62 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.15 Other | | 0.03524 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 96 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 : 325430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325430 -388.62768 -388.62768 35.33891 -4.3589699 -0.30998386 110.68568 -388.62768 0 325500 -388.62777 -388.62777 0.57122369 1.1937254 1.2895318 -0.7695861 -388.62777 0 325600 -388.62778 -388.62778 -0.21424842 -0.26492526 -0.45908463 0.081264646 -388.62778 0 325700 -388.62778 -388.62778 -0.080329599 -0.18406815 0.014928768 -0.071849413 -388.62778 0 325800 -388.62778 -388.62778 0.046483931 0.12160281 0.047572882 -0.0297239 -388.62778 0 325900 -388.62778 -388.62778 0.0020352907 -0.055748241 0.050654408 0.011199705 -388.62778 0 326000 -388.62778 -388.62778 0.012902067 0.013426877 0.013601964 0.011677361 -388.62778 0 326100 -388.62778 -388.62778 -0.00010252532 -0.0010272727 0.0015848249 -0.0008651282 -388.62778 0 326200 -388.62778 -388.62778 -1.9317332e-07 -0.00010730768 0.00015468583 -4.7957675e-05 -388.62778 0 326300 -388.62778 -388.62778 4.2879815e-07 3.8115447e-07 4.858025e-07 4.1943749e-07 -388.62778 0 326400 -388.62778 -388.62778 2.0269878e-09 2.1152065e-09 1.0157253e-09 2.9500315e-09 -388.62778 0 326455 -388.62778 -388.62778 1.7129648e-09 2.0314608e-09 1.9865665e-09 1.120867e-09 -388.62778 0 Loop time of 0.648063 on 1 procs for 1025 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 = -388.627676532 -388.627783513 -388.627783513 Force two-norm initial, final = 0.133088 3.85021e-12 Force max component initial, final = 0.132323 2.42901e-12 Final line search alpha, max atom move = 1 2.42901e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54083 | 0.54083 | 0.54083 | 0.0 | 83.45 Neigh | 0.013782 | 0.013782 | 0.013782 | 0.0 | 2.13 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 3.39 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.16 Other | | 0.07029 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326455 -388.63219 -388.63219 -12.489091 -71.936079 4.0122613 30.456544 -388.63219 0 326500 -388.63239 -388.63239 -14.157861 -10.739375 -5.3807474 -26.35346 -388.63239 0 326600 -388.6324 -388.6324 -0.0019829042 0.0040122534 -0.16609858 0.15613761 -388.6324 0 326700 -388.6324 -388.6324 0.11186492 0.070538966 0.12072889 0.14432689 -388.6324 0 326800 -388.6324 -388.6324 0.0053942745 -0.0048431736 0.010753863 0.010272134 -388.6324 0 326900 -388.6324 -388.6324 -0.00017399046 -0.0005316717 -0.00082090618 0.00083060651 -388.6324 0 326907 -388.6324 -388.6324 0.0015953646 0.0041426995 0.00087619423 -0.00023280005 -388.6324 0 Loop time of 0.275377 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 = -388.632189149 -388.632398546 -388.632398546 Force two-norm initial, final = 0.102363 5.24239e-06 Force max component initial, final = 0.0860099 4.95299e-06 Final line search alpha, max atom move = 1 4.95299e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22707 | 0.22707 | 0.22707 | 0.0 | 82.46 Neigh | 0.0096407 | 0.0096407 | 0.0096407 | 0.0 | 3.50 Comm | 0.0094635 | 0.0094635 | 0.0094635 | 0.0 | 3.44 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.16 Other | | 0.02865 | | | 10.41 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: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326907 -388.64566 -388.64566 -181.3572 -362.45916 12.778222 -194.39065 -388.64566 0 327000 -388.65155 -388.65155 -57.71863 -60.804036 -93.139694 -19.212162 -388.65155 0 327100 -388.65182 -388.65182 2.8825729 2.3764679 -0.23898282 6.5102337 -388.65182 0 327200 -388.65182 -388.65182 0.5336715 0.36002209 0.64778281 0.59320961 -388.65182 0 327300 -388.65182 -388.65182 0.23481477 0.023433051 0.31396471 0.36704656 -388.65182 0 327400 -388.65182 -388.65182 0.06644054 0.17514256 0.098038853 -0.073859795 -388.65182 0 327500 -388.65182 -388.65182 0.17542395 0.10036333 0.59071315 -0.16480462 -388.65182 0 327600 -388.65182 -388.65182 0.041102945 0.030228725 0.063795033 0.029285078 -388.65182 0 327700 -388.65182 -388.65182 0.024219658 -0.0094731606 0.043222757 0.038909377 -388.65182 0 327800 -388.65182 -388.65182 0.0042679006 0.0016616982 0.010281277 0.00086072623 -388.65182 0 327806 -388.65182 -388.65182 0.028188581 0.035050486 0.021648528 0.027866728 -388.65182 0 Loop time of 0.939129 on 1 procs for 899 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645663556 -388.651824548 -388.651824548 Force two-norm initial, final = 0.501858 6.87023e-05 Force max component initial, final = 0.433313 4.185e-05 Final line search alpha, max atom move = 1 4.185e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.773 | 0.773 | 0.773 | 0.0 | 82.31 Neigh | 0.04327 | 0.04327 | 0.04327 | 0.0 | 4.61 Comm | 0.023805 | 0.023805 | 0.023805 | 0.0 | 2.53 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.10 Other | | 0.09795 | | | 10.43 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: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 129 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 : 327806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327806 -388.68731 -388.68731 -163.00068 -206.02056 -13.30438 -269.67712 -388.68731 0 327900 -388.69184 -388.69184 -0.56561304 22.02875 -15.022646 -8.7029436 -388.69184 0 328000 -388.69197 -388.69197 -1.6873756 -1.8289305 -1.8519154 -1.3812808 -388.69197 0 328100 -388.69197 -388.69197 0.024834539 0.019712114 0.024333205 0.030458299 -388.69197 0 328200 -388.69197 -388.69197 0.041383568 0.076402287 0.053938863 -0.0061904472 -388.69197 0 328300 -388.69197 -388.69197 0.00011575623 7.1370238e-05 7.7925809e-05 0.00019797264 -388.69197 0 328400 -388.69197 -388.69197 6.880618e-06 -1.6441473e-05 7.8344637e-06 2.9248863e-05 -388.69197 0 328500 -388.69197 -388.69197 1.6107185e-06 1.6489499e-06 1.8290205e-06 1.3541852e-06 -388.69197 0 328600 -388.69197 -388.69197 -4.5061712e-08 8.548827e-08 -1.4893951e-08 -2.0577945e-07 -388.69197 0 328700 -388.69197 -388.69197 8.8250033e-08 8.5186638e-08 8.8243032e-08 9.1320428e-08 -388.69197 0 328800 -388.69197 -388.69197 -4.1290609e-08 -4.4726581e-08 -4.2182338e-08 -3.6962908e-08 -388.69197 0 328900 -388.69197 -388.69197 4.615212e-09 3.6343661e-09 7.8648392e-09 2.3464306e-09 -388.69197 0 328972 -388.69197 -388.69197 -9.0857746e-10 3.3858165e-10 -1.7051359e-09 -1.3591781e-09 -388.69197 0 Loop time of 1.07591 on 1 procs for 1166 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 = -388.687305148 -388.69197102 -388.69197102 Force two-norm initial, final = 0.425315 3.78247e-12 Force max component initial, final = 0.321928 2.03343e-12 Final line search alpha, max atom move = 1 2.03343e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88839 | 0.88839 | 0.88839 | 0.0 | 82.57 Neigh | 0.054519 | 0.054519 | 0.054519 | 0.0 | 5.07 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 2.90 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.12 Other | | 0.1003 | | | 9.32 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 328972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328972 -388.7448 -388.7448 -166.66678 -140.02434 -22.053437 -337.92257 -388.7448 0 329000 -388.74893 -388.74893 -170.63058 -128.31341 -145.90612 -237.67222 -388.74893 0 329100 -388.7496 -388.7496 -1.4126675 -2.8543681 -3.7316824 2.3480479 -388.7496 0 329200 -388.74961 -388.74961 -0.33396243 0.54265056 -1.1946329 -0.34990498 -388.74961 0 329300 -388.74961 -388.74961 0.0035657949 0.0024547189 -0.0014995527 0.0097422185 -388.74961 0 329400 -388.74961 -388.74961 0.00040439469 -0.0019488445 0.00043767125 0.0027243573 -388.74961 0 329500 -388.74961 -388.74961 4.0919711e-05 0.00043387903 0.00064805037 -0.00095917027 -388.74961 0 329527 -388.74961 -388.74961 -2.8076197e-05 -7.5038171e-06 -4.1639482e-05 -3.5085292e-05 -388.74961 0 Loop time of 0.454094 on 1 procs for 555 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744797414 -388.749610617 -388.749610617 Force two-norm initial, final = 0.464621 1.95297e-07 Force max component initial, final = 0.403085 5.50983e-08 Final line search alpha, max atom move = 1 5.50983e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34659 | 0.34659 | 0.34659 | 0.0 | 76.33 Neigh | 0.042498 | 0.042498 | 0.042498 | 0.0 | 9.36 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 3.73 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.15 Other | | 0.04726 | | | 10.41 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 329527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329527 -388.81776 -388.81776 -191.35343 -134.52228 -21.180227 -418.35778 -388.81776 0 329600 -388.82277 -388.82277 -59.829956 -40.239261 -148.34635 9.0957444 -388.82277 0 329700 -388.823 -388.823 -4.8662225 -2.8726315 -6.5424571 -5.1835788 -388.823 0 329800 -388.82302 -388.82302 -0.86117687 0.97846768 0.96380273 -4.525801 -388.82302 0 329900 -388.82302 -388.82302 0.0086013923 -0.33825062 0.48407594 -0.12002115 -388.82302 0 330000 -388.82302 -388.82302 0.0026305692 0.003925776 0.0011102511 0.0028556806 -388.82302 0 330100 -388.82302 -388.82302 0.0007103512 0.00080030178 0.00073232413 0.00059842768 -388.82302 0 330200 -388.82302 -388.82302 -2.0615262e-06 -1.6865198e-05 2.3650566e-05 -1.2969946e-05 -388.82302 0 330300 -388.82302 -388.82302 2.3654015e-08 4.3674346e-07 2.9444994e-07 -6.6023136e-07 -388.82302 0 330400 -388.82302 -388.82302 2.8907458e-09 1.1717207e-08 -1.2574537e-08 9.5295673e-09 -388.82302 0 330500 -388.82302 -388.82302 -3.4999562e-10 -4.8373786e-09 6.3211526e-09 -2.5337609e-09 -388.82302 0 330566 -388.82302 -388.82302 2.8951245e-09 6.4020394e-09 1.9123269e-09 3.7100721e-10 -388.82302 0 Loop time of 0.847578 on 1 procs for 1039 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.817758363 -388.823021961 -388.823021961 Force two-norm initial, final = 0.557705 9.70312e-12 Force max component initial, final = 0.498724 7.62775e-12 Final line search alpha, max atom move = 1 7.62775e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67773 | 0.67773 | 0.67773 | 0.0 | 79.96 Neigh | 0.043978 | 0.043978 | 0.043978 | 0.0 | 5.19 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 3.55 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.15 Other | | 0.09435 | | | 11.13 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330566 -388.90402 -388.90402 -304.64674 -269.76441 -108.26318 -535.91262 -388.90402 0 330600 -388.91009 -388.91009 11.879234 52.053118 -82.768243 66.352826 -388.91009 0 330700 -388.91082 -388.91082 -6.672532 -10.750046 -8.9570586 -0.31049165 -388.91082 0 330800 -388.91082 -388.91082 -0.45891126 -0.51896488 -0.54628874 -0.31148017 -388.91082 0 330900 -388.91082 -388.91082 0.14284623 0.16704689 -0.017431223 0.27892301 -388.91082 0 331000 -388.91082 -388.91082 -0.00089882928 0.006846272 0.00019906722 -0.0097418271 -388.91082 0 331100 -388.91082 -388.91082 -0.0064449037 -0.0080479181 -0.0050815431 -0.0062052498 -388.91082 0 331200 -388.91082 -388.91082 -1.1610142e-05 7.615276e-05 -4.4213113e-05 -6.6770073e-05 -388.91082 0 331269 -388.91082 -388.91082 2.0613287e-05 3.3002566e-06 3.7035547e-05 2.1504057e-05 -388.91082 0 Loop time of 0.57622 on 1 procs for 703 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 = -388.904016295 -388.910822754 -388.910822754 Force two-norm initial, final = 0.76342 5.2816e-08 Force max component initial, final = 0.638501 4.40929e-08 Final line search alpha, max atom move = 1 4.40929e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 77.50 Neigh | 0.04412 | 0.04412 | 0.04412 | 0.0 | 7.66 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 3.73 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.14 Other | | 0.06309 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331269 -389.00515 -389.00515 -423.42815 -336.77919 -154.5181 -778.98717 -389.00515 0 331300 -389.01454 -389.01454 28.814818 63.455794 50.32111 -27.332449 -389.01454 0 331400 -389.01649 -389.01649 4.9251228 -2.8417224 6.6226594 10.994431 -389.01649 0 331500 -389.0165 -389.0165 -1.3126453 -3.432168 -2.0900498 1.584282 -389.0165 0 331600 -389.01651 -389.01651 -0.041092744 -0.063530318 -0.008963417 -0.050784497 -389.01651 0 331700 -389.01651 -389.01651 -0.0020586248 0.032624554 -0.01165775 -0.027142678 -389.01651 0 331800 -389.01651 -389.01651 -6.6198226e-05 0.00013348108 -0.00014716612 -0.00018490964 -389.01651 0 331900 -389.01651 -389.01651 -1.0991616e-05 -1.3062104e-05 -1.1098667e-05 -8.8140757e-06 -389.01651 0 332000 -389.01651 -389.01651 4.0491649e-08 7.2109115e-08 -3.8443612e-08 8.7809445e-08 -389.01651 0 332100 -389.01651 -389.01651 -4.7327902e-08 -4.1893164e-08 -6.0503722e-08 -3.958682e-08 -389.01651 0 Loop time of 0.649391 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 = -389.005147531 -389.01650517 -389.01650517 Force two-norm initial, final = 1.06408 9.96028e-11 Force max component initial, final = 0.927505 7.19581e-11 Final line search alpha, max atom move = 1 7.19581e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51891 | 0.51891 | 0.51891 | 0.0 | 79.91 Neigh | 0.033429 | 0.033429 | 0.033429 | 0.0 | 5.15 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 3.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.15 Other | | 0.07263 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 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 : 332100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332100 -389.12596 -389.12596 -385.26752 -217.29502 -103.55089 -834.95666 -389.12596 0 332200 -389.13571 -389.13571 3.8503884 4.2031055 5.4509747 1.8970848 -389.13571 0 332300 -389.13583 -389.13583 -1.6459633 -2.1332101 -2.6448784 -0.15980156 -389.13583 0 332400 -389.13583 -389.13583 0.5397269 0.87944591 0.83165244 -0.091917636 -389.13583 0 332500 -389.13583 -389.13583 -0.30283616 0.37461656 -0.94250487 -0.34062017 -389.13583 0 332600 -389.13583 -389.13583 -0.0078888534 -0.017937018 0.0022631662 -0.007992708 -389.13583 0 332700 -389.13583 -389.13583 -0.0018525541 -0.0066329885 0.004868827 -0.0037935007 -389.13583 0 332800 -389.13583 -389.13583 -0.00026224839 -0.00049746136 -4.6668438e-06 -0.00028461695 -389.13583 0 332888 -389.13583 -389.13583 -8.1410916e-07 -9.8683107e-07 -6.5400003e-07 -8.0149638e-07 -389.13583 0 Loop time of 0.632467 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125962787 -389.135834793 -389.135834793 Force two-norm initial, final = 1.07542 3.46188e-09 Force max component initial, final = 0.993209 1.17296e-09 Final line search alpha, max atom move = 1 1.17296e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47869 | 0.47869 | 0.47869 | 0.0 | 75.69 Neigh | 0.061037 | 0.061037 | 0.061037 | 0.0 | 9.65 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 3.83 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.14 Other | | 0.06749 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 157 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332888 -389.24528 -389.24528 -327.79236 -139.80438 -115.08719 -728.4855 -389.24528 0 332900 -389.25182 -389.25182 -17.755864 35.944772 -7.2164959 -81.995867 -389.25182 0 333000 -389.25309 -389.25309 42.675971 50.333865 49.624398 28.069649 -389.25309 0 333100 -389.25313 -389.25313 -2.94033 7.0071416 -12.547728 -3.2804033 -389.25313 0 333200 -389.25314 -389.25314 0.017487564 0.019917589 -0.024878059 0.057423161 -389.25314 0 333300 -389.25314 -389.25314 -0.060875788 -0.31403893 -0.009350001 0.14076157 -389.25314 0 333361 -389.25314 -389.25314 0.020412604 0.015171659 0.022803124 0.02326303 -389.25314 0 Loop time of 0.392249 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245275404 -389.253140143 -389.253140143 Force two-norm initial, final = 0.938189 4.39408e-05 Force max component initial, final = 0.865983 2.76581e-05 Final line search alpha, max atom move = 1 2.76581e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28803 | 0.28803 | 0.28803 | 0.0 | 73.43 Neigh | 0.048311 | 0.048311 | 0.048311 | 0.0 | 12.32 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 3.94 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.13 Other | | 0.03983 | | | 10.15 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 122 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 : 333361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333361 -389.35193 -389.35193 -251.80079 -81.390117 -104.1791 -569.83314 -389.35193 0 333400 -389.35722 -389.35722 23.002146 48.837884 27.1006 -6.9320475 -389.35722 0 333500 -389.35742 -389.35742 -1.1499011 -4.8092861 -0.011336249 1.3709192 -389.35742 0 333600 -389.35743 -389.35743 -0.62089146 0.26052106 0.045925461 -2.1691209 -389.35743 0 333700 -389.35743 -389.35743 0.0032554502 0.17328614 0.20290747 -0.36642726 -389.35743 0 333800 -389.35743 -389.35743 -0.031306738 -0.17719086 -0.090275263 0.17354591 -389.35743 0 333900 -389.35743 -389.35743 -0.01134195 -0.031210944 -0.010633285 0.0078183787 -389.35743 0 334000 -389.35743 -389.35743 -0.025176211 0.014728966 -0.11149405 0.021236447 -389.35743 0 334100 -389.35743 -389.35743 -0.0016537336 -0.012230152 -0.0022462489 0.0095151996 -389.35743 0 334200 -389.35743 -389.35743 -2.2602351e-05 0.00024604927 -8.6621463e-06 -0.00030519418 -389.35743 0 334275 -389.35743 -389.35743 1.9310915e-05 1.9577291e-05 2.0043036e-05 1.8312419e-05 -389.35743 0 Loop time of 0.726208 on 1 procs for 914 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 = -389.351927003 -389.357426991 -389.357426991 Force two-norm initial, final = 0.740299 4.76462e-08 Force max component initial, final = 0.677037 2.38059e-08 Final line search alpha, max atom move = 1 2.38059e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58425 | 0.58425 | 0.58425 | 0.0 | 80.45 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 5.13 Comm | 0.025535 | 0.025535 | 0.025535 | 0.0 | 3.52 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.15 Other | | 0.07787 | | | 10.72 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: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 334275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334275 -389.43681 -389.43681 -185.68314 -50.819942 -96.021152 -410.20834 -389.43681 0 334300 -389.43999 -389.43999 11.687028 38.814445 -15.600655 11.847292 -389.43999 0 334400 -389.44028 -389.44028 -9.0071433 -13.17684 -4.8961332 -8.9484567 -389.44028 0 334500 -389.44031 -389.44031 -0.1871878 -0.074479397 -0.22823963 -0.25884436 -389.44031 0 334600 -389.44031 -389.44031 -0.19176167 0.12028591 -0.24460538 -0.45096553 -389.44031 0 334700 -389.44031 -389.44031 -0.019387451 0.0069819868 -0.032066512 -0.033077829 -389.44031 0 334800 -389.44031 -389.44031 -2.1164871e-05 -0.0019056682 2.9048232e-05 0.0018131254 -389.44031 0 334900 -389.44031 -389.44031 -1.6980728e-07 -4.8108786e-06 -8.7470206e-07 5.1761589e-06 -389.44031 0 335000 -389.44031 -389.44031 1.3128787e-06 1.2975237e-06 1.4014728e-06 1.2396398e-06 -389.44031 0 335008 -389.44031 -389.44031 4.7453831e-08 2.9585269e-06 -1.9026207e-06 -9.1354475e-07 -389.44031 0 Loop time of 0.566498 on 1 procs for 733 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 = -389.43680834 -389.440308469 -389.440308469 Force two-norm initial, final = 0.543865 4.43625e-09 Force max component initial, final = 0.487194 3.51211e-09 Final line search alpha, max atom move = 1 3.51211e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45719 | 0.45719 | 0.45719 | 0.0 | 80.71 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 4.68 Comm | 0.020595 | 0.020595 | 0.020595 | 0.0 | 3.64 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.14 Other | | 0.06124 | | | 10.81 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: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 335008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335008 -389.49636 -389.49636 -122.87501 -8.4642026 -110.42875 -249.73208 -389.49636 0 335100 -389.49786 -389.49786 -4.5951453 -2.6890926 -0.22071668 -10.875627 -389.49786 0 335200 -389.49787 -389.49787 1.2897198 0.9437793 1.6771081 1.248272 -389.49787 0 335300 -389.49787 -389.49787 -0.10640144 -0.16070883 -0.1045667 -0.053928779 -389.49787 0 335400 -389.49787 -389.49787 -0.00020464124 0.0011789293 -0.0021561443 0.00036329128 -389.49787 0 335402 -389.49787 -389.49787 -0.0072161542 0.00094759122 -0.0059408419 -0.016655212 -389.49787 0 Loop time of 0.349431 on 1 procs for 394 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 = -389.496363136 -389.497867947 -389.497867947 Force two-norm initial, final = 0.352961 2.14778e-05 Force max component initial, final = 0.296508 1.97756e-05 Final line search alpha, max atom move = 1 1.97756e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26 | 0.26 | 0.26 | 0.0 | 74.41 Neigh | 0.03123 | 0.03123 | 0.03123 | 0.0 | 8.94 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 3.42 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.14 Other | | 0.04571 | | | 13.08 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: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 335402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335402 -389.52343 -389.52343 -52.504956 59.581056 -43.048607 -174.04732 -389.52343 0 335500 -389.52373 -389.52373 0.68145762 0.78486811 0.4161465 0.84335826 -389.52373 0 335600 -389.52373 -389.52373 0.73063123 1.2194935 1.0250773 -0.052677126 -389.52373 0 335700 -389.52373 -389.52373 0.60593517 0.71917908 0.19847981 0.90014662 -389.52373 0 335800 -389.52373 -389.52373 0.0047780773 0.014159632 0.00074221835 -0.00056761822 -389.52373 0 335857 -389.52373 -389.52373 -0.0058460962 -0.020619505 -0.00059656906 0.0036777854 -389.52373 0 Loop time of 0.361594 on 1 procs for 455 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 = -389.523432481 -389.523728442 -389.523728442 Force two-norm initial, final = 0.229443 2.52126e-05 Force max component initial, final = 0.206611 2.44717e-05 Final line search alpha, max atom move = 1 2.44717e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29818 | 0.29818 | 0.29818 | 0.0 | 82.46 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 3.12 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 3.37 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.15 Other | | 0.03931 | | | 10.87 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 32 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 : 335857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335857 -389.51508 -389.51508 69.887947 83.753081 22.399689 103.51107 -389.51508 0 335900 -389.51542 -389.51542 -1.7286486 -2.7166158 -1.6722264 -0.79710379 -389.51542 0 336000 -389.51543 -389.51543 -0.46774316 -0.7050288 -0.4320055 -0.26619518 -389.51543 0 336073 -389.51543 -389.51543 0.060314856 0.048250272 0.065522925 0.067171372 -389.51543 0 Loop time of 0.184518 on 1 procs for 216 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 = -389.515082077 -389.51542791 -389.51542791 Force two-norm initial, final = 0.175089 0.000136261 Force max component initial, final = 0.122869 7.97347e-05 Final line search alpha, max atom move = 1 7.97347e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15002 | 0.15002 | 0.15002 | 0.0 | 81.30 Neigh | 0.0090504 | 0.0090504 | 0.0090504 | 0.0 | 4.90 Comm | 0.006222 | 0.006222 | 0.006222 | 0.0 | 3.37 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.14 Other | | 0.01893 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 336073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336073 -389.47835 -389.47835 78.384052 41.727787 44.149461 149.27491 -389.47835 0 336100 -389.47921 -389.47921 -4.741131 -2.2130467 -13.10331 1.0929637 -389.47921 0 336200 -389.47923 -389.47923 -0.47775404 0.060439573 -0.83186253 -0.66183917 -389.47923 0 336300 -389.47923 -389.47923 -0.56015121 -0.82607593 -0.7526165 -0.10176121 -389.47923 0 336400 -389.47923 -389.47923 -0.02931275 0.018795854 -0.054250669 -0.052483435 -389.47923 0 336500 -389.47923 -389.47923 0.0050525659 0.0050536329 0.005819815 0.00428425 -389.47923 0 336600 -389.47923 -389.47923 1.5104595e-06 -3.5231896e-05 1.5473324e-05 2.428995e-05 -389.47923 0 336700 -389.47923 -389.47923 -1.8225834e-08 -3.7504341e-08 1.4316046e-08 -3.1489207e-08 -389.47923 0 336796 -389.47923 -389.47923 -1.0405955e-09 -1.9135498e-09 -3.2118649e-09 2.0036283e-09 -389.47923 0 Loop time of 0.568242 on 1 procs for 723 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 = -389.478350242 -389.479234634 -389.479234634 Force two-norm initial, final = 0.225486 9.11133e-12 Force max component initial, final = 0.177207 3.81321e-12 Final line search alpha, max atom move = 1 3.81321e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47335 | 0.47335 | 0.47335 | 0.0 | 83.30 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 2.54 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.14 Other | | 0.06081 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 336796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336796 -389.42135 -389.42135 129.28467 10.799303 79.474976 297.57974 -389.42135 0 336800 -389.42184 -389.42184 -111.11733 -351.51608 -254.39351 272.55759 -389.42184 0 336900 -389.42308 -389.42308 -0.19036194 -0.0089892256 -6.6711752 6.1090786 -389.42308 0 337000 -389.42309 -389.42309 0.030341772 0.055637351 0.020433879 0.014954087 -389.42309 0 337100 -389.42309 -389.42309 -3.3666181e-05 0.015204691 -0.059545829 0.04424014 -389.42309 0 337200 -389.42309 -389.42309 2.108672e-05 2.1384785e-05 2.1579688e-05 2.0295688e-05 -389.42309 0 337300 -389.42309 -389.42309 -8.5850608e-09 9.0879402e-08 -2.0812857e-07 9.1493981e-08 -389.42309 0 337375 -389.42309 -389.42309 3.9077401e-08 2.0570872e-08 6.6231945e-08 3.0429388e-08 -389.42309 0 Loop time of 0.417975 on 1 procs for 579 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 = -389.421354472 -389.423087712 -389.423087712 Force two-norm initial, final = 0.39875 9.27561e-11 Force max component initial, final = 0.353301 7.86462e-11 Final line search alpha, max atom move = 1 7.86462e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34846 | 0.34846 | 0.34846 | 0.0 | 83.37 Neigh | 0.0097809 | 0.0097809 | 0.0097809 | 0.0 | 2.34 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 3.46 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.16 Other | | 0.04452 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 337375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337375 -389.36884 -389.36884 62.779149 -8.4355376 -48.484099 245.25708 -389.36884 0 337400 -389.36967 -389.36967 4.3727876 5.4983393 7.1318345 0.48818902 -389.36967 0 337500 -389.36974 -389.36974 -2.755057 -4.9525869 -0.26173787 -3.0508464 -389.36974 0 337600 -389.36974 -389.36974 -1.0162651 -0.16293429 -2.2752892 -0.61057198 -389.36974 0 337700 -389.36974 -389.36974 -1.151881 -2.6403568 -0.71757367 -0.097712529 -389.36974 0 337800 -389.36974 -389.36974 0.28196024 0.043534348 0.51871155 0.28363483 -389.36974 0 337900 -389.36974 -389.36974 0.13910201 0.3408616 0.12333617 -0.046891739 -389.36974 0 338000 -389.36974 -389.36974 0.17910757 -0.002398298 0.14744525 0.39227575 -389.36974 0 338100 -389.36974 -389.36974 -0.00038626198 -0.13139912 0.0036045198 0.12663581 -389.36974 0 338200 -389.36974 -389.36974 0.0068199497 0.0067926273 0.0074385335 0.0062286884 -389.36974 0 338300 -389.36974 -389.36974 1.1500702e-05 1.3076826e-05 1.5682095e-05 5.7431859e-06 -389.36974 0 338352 -389.36974 -389.36974 5.1026453e-06 -1.2206728e-05 7.375968e-06 2.0138696e-05 -389.36974 0 Loop time of 0.657688 on 1 procs for 977 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 = -389.368843646 -389.3697439 -389.3697439 Force two-norm initial, final = 0.316327 2.93687e-08 Force max component initial, final = 0.291234 2.39103e-08 Final line search alpha, max atom move = 1 2.39103e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54713 | 0.54713 | 0.54713 | 0.0 | 83.19 Neigh | 0.022255 | 0.022255 | 0.022255 | 0.0 | 3.38 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 3.30 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.14 Other | | 0.06553 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 338352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338352 -389.29132 -389.29132 192.26744 10.284897 104.66015 461.85728 -389.29132 0 338400 -389.29429 -389.29429 -117.43326 -170.46604 -102.98757 -78.846164 -389.29429 0 338500 -389.29441 -389.29441 0.77735243 1.9053078 -0.1474087 0.57415814 -389.29441 0 338600 -389.29441 -389.29441 0.54431435 0.46610347 0.48000521 0.68683437 -389.29441 0 338700 -389.29441 -389.29441 0.29515745 0.36161401 0.38790727 0.13595107 -389.29441 0 338800 -389.29441 -389.29441 0.0031552034 0.031431497 -0.036716886 0.014750999 -389.29441 0 338838 -389.29441 -389.29441 0.00037315623 0.0051960935 -0.0049359105 0.00085928568 -389.29441 0 Loop time of 0.358887 on 1 procs for 486 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 = -389.291322612 -389.294414687 -389.294414687 Force two-norm initial, final = 0.598481 1.09387e-05 Force max component initial, final = 0.548495 6.17325e-06 Final line search alpha, max atom move = 1 6.17325e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29446 | 0.29446 | 0.29446 | 0.0 | 82.05 Neigh | 0.017424 | 0.017424 | 0.017424 | 0.0 | 4.85 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.24 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.03482 | | | 9.70 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 338838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338838 -389.21592 -389.21592 186.31258 3.6473319 97.252584 458.03781 -389.21592 0 338900 -389.21871 -389.21871 10.53361 10.293186 10.510042 10.797602 -389.21871 0 339000 -389.21876 -389.21876 -0.43911042 -0.42157833 -0.77438923 -0.12136371 -389.21876 0 339100 -389.21876 -389.21876 -0.063769091 -0.35004551 0.51576748 -0.35702923 -389.21876 0 339200 -389.21876 -389.21876 -0.030132548 -0.11179868 0.36443829 -0.34303726 -389.21876 0 339300 -389.21876 -389.21876 -0.032626749 0.002223587 -0.087213347 -0.012890486 -389.21876 0 339400 -389.21876 -389.21876 -7.358617e-05 0.00051452728 -0.0015421495 0.0008068637 -389.21876 0 339500 -389.21876 -389.21876 0.002125803 0.0027791385 -0.00084770959 0.00444598 -389.21876 0 339579 -389.21876 -389.21876 -0.00054349692 -0.00044967119 -0.000455605 -0.00072521456 -389.21876 0 Loop time of 0.480397 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215916194 -389.218764735 -389.218764735 Force two-norm initial, final = 0.588692 1.1518e-06 Force max component initial, final = 0.544112 8.61406e-07 Final line search alpha, max atom move = 1 8.61406e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38924 | 0.38924 | 0.38924 | 0.0 | 81.02 Neigh | 0.024216 | 0.024216 | 0.024216 | 0.0 | 5.04 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 3.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.15 Other | | 0.04898 | | | 10.20 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 81 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 : 339579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339579 -389.14737 -389.14737 174.0411 28.409575 78.598034 415.11569 -389.14737 0 339600 -389.14945 -389.14945 -75.587706 -63.479649 -89.486111 -73.797357 -389.14945 0 339700 -389.14965 -389.14965 -3.2357876 -4.1316928 2.6107507 -8.1864206 -389.14965 0 339800 -389.14965 -389.14965 -0.095530483 0.46892929 0.3263256 -1.0818463 -389.14965 0 339900 -389.14965 -389.14965 1.2819182 0.70675741 1.0161305 2.1228667 -389.14965 0 340000 -389.14965 -389.14965 0.078258125 0.070252956 0.076001725 0.088519695 -389.14965 0 340100 -389.14965 -389.14965 0.044138199 -0.10816665 0.10294713 0.13763412 -389.14965 0 340200 -389.14965 -389.14965 0.030534799 0.032628344 0.029434607 0.029541445 -389.14965 0 340300 -389.14965 -389.14965 -0.010459828 -0.017990999 0.01099021 -0.024378694 -389.14965 0 340400 -389.14965 -389.14965 -0.00026663382 0.00015675417 -0.0005186263 -0.00043802932 -389.14965 0 340466 -389.14965 -389.14965 -3.6015591e-06 1.6711258e-05 -5.3634754e-06 -2.215246e-05 -389.14965 0 Loop time of 0.584334 on 1 procs for 887 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 = -389.147370486 -389.149651455 -389.149651455 Force two-norm initial, final = 0.530794 4.22869e-08 Force max component initial, final = 0.493264 2.63207e-08 Final line search alpha, max atom move = 1 2.63207e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48489 | 0.48489 | 0.48489 | 0.0 | 82.98 Neigh | 0.021909 | 0.021909 | 0.021909 | 0.0 | 3.75 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 3.27 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.14 Other | | 0.05741 | | | 9.83 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 340466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340466 -389.09071 -389.09071 167.81939 74.600522 61.352291 367.50537 -389.09071 0 340500 -389.09236 -389.09236 13.272912 33.756618 20.122789 -14.06067 -389.09236 0 340600 -389.09249 -389.09249 -0.39364713 -0.27773362 2.178692 -3.0818998 -389.09249 0 340700 -389.09249 -389.09249 -0.0082573199 -0.033579067 0.13909264 -0.13028553 -389.09249 0 340800 -389.09249 -389.09249 0.042785442 0.039226314 0.034687373 0.054442639 -389.09249 0 340900 -389.09249 -389.09249 -0.004014743 -0.0034003748 -0.00032445753 -0.0083193967 -389.09249 0 341000 -389.09249 -389.09249 -1.356254e-06 4.6538514e-05 -2.1229008e-06 -4.8484376e-05 -389.09249 0 341100 -389.09249 -389.09249 1.3593793e-07 1.5241767e-07 1.4496032e-07 1.1043581e-07 -389.09249 0 341200 -389.09249 -389.09249 -1.3794906e-08 -3.4794591e-08 -4.5585708e-08 3.899558e-08 -389.09249 0 341237 -389.09249 -389.09249 7.0065488e-09 2.6360601e-08 2.763633e-08 -3.2977285e-08 -389.09249 0 Loop time of 0.538125 on 1 procs for 771 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 = -389.090713637 -389.092490944 -389.092490944 Force two-norm initial, final = 0.47352 6.11937e-11 Force max component initial, final = 0.436811 3.91948e-11 Final line search alpha, max atom move = 1 3.91948e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43445 | 0.43445 | 0.43445 | 0.0 | 80.73 Neigh | 0.031662 | 0.031662 | 0.031662 | 0.0 | 5.88 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.40 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.14 Other | | 0.05281 | | | 9.81 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 94 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 : 341237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341237 -389.04752 -389.04752 58.502731 -90.399572 4.9491041 260.95866 -389.04752 0 341300 -389.04835 -389.04835 1.4472665 3.7169315 3.3644833 -2.7396152 -389.04835 0 341400 -389.04836 -389.04836 0.11438515 0.53895734 -0.59572542 0.39992351 -389.04836 0 341500 -389.04836 -389.04836 0.47904282 0.61268343 0.46097742 0.3634676 -389.04836 0 341600 -389.04836 -389.04836 -0.03757903 -0.034388593 -0.045560322 -0.032788174 -389.04836 0 341700 -389.04836 -389.04836 -0.00043725207 -0.00042005486 -0.00045111308 -0.00044058826 -389.04836 0 341800 -389.04836 -389.04836 -1.5644347e-05 -5.6608658e-05 -8.6687112e-05 9.6362728e-05 -389.04836 0 341900 -389.04836 -389.04836 -5.5045597e-08 1.3228816e-07 -7.8784997e-06 7.5810748e-06 -389.04836 0 342000 -389.04836 -389.04836 -5.6586238e-11 -4.4247764e-08 6.9701788e-08 -2.5623782e-08 -389.04836 0 342100 -389.04836 -389.04836 1.863347e-09 2.1491221e-09 1.8165212e-09 1.6243978e-09 -389.04836 0 342119 -389.04836 -389.04836 -1.0498444e-09 -1.4286914e-09 -2.7782529e-09 1.0574111e-09 -389.04836 0 Loop time of 0.563726 on 1 procs for 882 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047519965 -389.048363705 -389.048363705 Force two-norm initial, final = 0.341819 4.39049e-12 Force max component initial, final = 0.31026 3.30376e-12 Final line search alpha, max atom move = 1 3.30376e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46585 | 0.46585 | 0.46585 | 0.0 | 82.64 Neigh | 0.011768 | 0.011768 | 0.011768 | 0.0 | 2.09 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.22 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.15 Other | | 0.067 | | | 11.88 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 342119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342119 -389.01483 -389.01483 104.04713 47.10196 7.0007949 258.03865 -389.01483 0 342200 -389.01556 -389.01556 -1.0608706 -1.8379582 -0.40275323 -0.94190033 -389.01556 0 342300 -389.01558 -389.01558 -1.0781985 -0.5112619 -0.98396624 -1.7393672 -389.01558 0 342400 -389.01558 -389.01558 -2.7774764 -3.406999 -1.366722 -3.5587081 -389.01558 0 342500 -389.01558 -389.01558 -0.45751558 -0.72579177 -0.33221816 -0.31453683 -389.01558 0 342600 -389.01558 -389.01558 0.03319759 0.34420428 -0.11066443 -0.13394708 -389.01558 0 342700 -389.01558 -389.01558 0.099477959 0.18072251 0.27075529 -0.15304392 -389.01558 0 342800 -389.01558 -389.01558 0.16202033 0.25531019 0.15705284 0.07369794 -389.01558 0 342900 -389.01558 -389.01558 -0.0038626876 -0.0048579718 -0.0023005078 -0.0044295831 -389.01558 0 343000 -389.01558 -389.01558 -0.00014687327 -0.00012962187 -0.000253188 -5.7809935e-05 -389.01558 0 343100 -389.01558 -389.01558 -0.00011958434 -0.00016887993 -0.00032580165 0.00013592855 -389.01558 0 343200 -389.01558 -389.01558 -1.8592032e-06 -1.3618072e-05 3.5457164e-06 4.4947461e-06 -389.01558 0 343268 -389.01558 -389.01558 7.677605e-09 5.1372023e-09 4.4122084e-09 1.3483404e-08 -389.01558 0 Loop time of 0.720075 on 1 procs for 1149 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 = -389.014834603 -389.015578773 -389.015578773 Force two-norm initial, final = 0.322973 5.2307e-11 Force max component initial, final = 0.306827 1.60315e-11 Final line search alpha, max atom move = 1 1.60315e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59549 | 0.59549 | 0.59549 | 0.0 | 82.70 Neigh | 0.021399 | 0.021399 | 0.021399 | 0.0 | 2.97 Comm | 0.027797 | 0.027797 | 0.027797 | 0.0 | 3.86 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.15 Other | | 0.07407 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 343268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343268 -388.99655 -388.99655 171.88861 227.82167 19.64609 268.19807 -388.99655 0 343300 -388.99719 -388.99719 -2.9955607 -1.0264814 -5.329985 -2.6302156 -388.99719 0 343400 -388.99729 -388.99729 1.5489688 2.3115723 0.71970042 1.6156338 -388.99729 0 343500 -388.99729 -388.99729 -0.028574581 -0.05572894 -0.032162836 0.0021680337 -388.99729 0 343600 -388.99729 -388.99729 -0.027697001 -0.032397066 -0.028843636 -0.021850302 -388.99729 0 343700 -388.99729 -388.99729 -0.0020501867 -0.0012340026 -0.0026565413 -0.0022600162 -388.99729 0 343800 -388.99729 -388.99729 5.7003407e-06 2.6280344e-05 -0.00015483813 0.00014565881 -388.99729 0 343900 -388.99729 -388.99729 -8.6882943e-07 4.4003575e-06 -2.6063102e-06 -4.4005356e-06 -388.99729 0 344000 -388.99729 -388.99729 8.5028702e-09 4.5018197e-09 9.6545212e-09 1.135227e-08 -388.99729 0 344021 -388.99729 -388.99729 -1.7297002e-11 9.0594618e-09 4.6374515e-09 -1.3748804e-08 -388.99729 0 Loop time of 0.47455 on 1 procs for 753 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996553474 -388.997293227 -388.997293227 Force two-norm initial, final = 0.425365 3.56071e-11 Force max component initial, final = 0.318968 1.63523e-11 Final line search alpha, max atom move = 1 1.63523e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39488 | 0.39488 | 0.39488 | 0.0 | 83.21 Neigh | 0.011862 | 0.011862 | 0.011862 | 0.0 | 2.50 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 3.42 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.15 Other | | 0.05076 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 40 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 : 344021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344021 -388.99237 -388.99237 59.026642 12.8442 8.5319579 155.70377 -388.99237 0 344100 -388.99253 -388.99253 -14.122682 -12.802705 -16.276095 -13.289245 -388.99253 0 344200 -388.99253 -388.99253 -0.46130222 -0.40753988 -0.31597992 -0.66038684 -388.99253 0 344300 -388.99253 -388.99253 0.030847424 0.07561839 0.12649695 -0.10957306 -388.99253 0 344400 -388.99253 -388.99253 0.012997913 0.017006146 -0.017675114 0.039662707 -388.99253 0 344500 -388.99253 -388.99253 0.00028325807 0.0023884359 -0.00105809 -0.00048057175 -388.99253 0 344600 -388.99253 -388.99253 8.6592426e-06 -3.0243176e-05 7.9989639e-05 -2.3768735e-05 -388.99253 0 344700 -388.99253 -388.99253 6.9250142e-07 1.0466353e-05 -7.3942835e-06 -9.945651e-07 -388.99253 0 344763 -388.99253 -388.99253 -4.9525743e-07 2.9355761e-07 -1.3452734e-06 -4.3405655e-07 -388.99253 0 Loop time of 0.4625 on 1 procs for 742 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992369319 -388.992534009 -388.992534009 Force two-norm initial, final = 0.187381 1.73104e-09 Force max component initial, final = 0.185232 1.60068e-09 Final line search alpha, max atom move = 1 1.60068e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38905 | 0.38905 | 0.38905 | 0.0 | 84.12 Neigh | 0.0074415 | 0.0074415 | 0.0074415 | 0.0 | 1.61 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 3.37 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.15 Other | | 0.0496 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 344763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344763 -388.99943 -388.99943 -36.742413 -157.71942 -2.2051888 49.69737 -388.99943 0 344800 -388.99954 -388.99954 -2.7469165 -2.9976262 -5.8293444 0.5862211 -388.99954 0 344900 -388.99954 -388.99954 -0.56333681 -0.090971677 -0.99389087 -0.60514789 -388.99954 0 345000 -388.99954 -388.99954 -0.45150133 -0.99721994 -0.32190425 -0.0353798 -388.99954 0 345100 -388.99954 -388.99954 -0.33452423 -0.53488624 -0.88783498 0.41914853 -388.99954 0 345200 -388.99954 -388.99954 0.0013647273 0.0048505158 -0.003636774 0.0028804402 -388.99954 0 345300 -388.99954 -388.99954 5.0215689e-05 -0.00041414721 0.00054132774 2.3466535e-05 -388.99954 0 345400 -388.99954 -388.99954 3.1182286e-06 3.4564233e-06 3.0356172e-06 2.8626453e-06 -388.99954 0 345500 -388.99954 -388.99954 -3.9124904e-07 -3.3563797e-07 -4.3188666e-07 -4.0622248e-07 -388.99954 0 345600 -388.99954 -388.99954 -8.5371927e-10 8.5295427e-09 -8.3596535e-09 -2.731047e-09 -388.99954 0 345665 -388.99954 -388.99954 -1.3943939e-08 -8.3510581e-09 -1.7537089e-08 -1.5943669e-08 -388.99954 0 Loop time of 0.551226 on 1 procs for 902 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 = -388.999429974 -388.99954309 -388.99954309 Force two-norm initial, final = 0.200471 3.2681e-11 Force max component initial, final = 0.187652 2.08636e-11 Final line search alpha, max atom move = 1 2.08636e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46894 | 0.46894 | 0.46894 | 0.0 | 85.07 Neigh | 0.0038466 | 0.0038466 | 0.0038466 | 0.0 | 0.70 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 3.34 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.16 Other | | 0.059 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 345665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345665 -389.02097 -389.02097 -39.212004 -83.051297 1.8534195 -36.438134 -389.02097 0 345700 -389.02119 -389.02119 0.44627755 -0.7096482 2.1195778 -0.071096953 -389.02119 0 345800 -389.02119 -389.02119 0.0061057328 0.041922664 -0.020212732 -0.0033927337 -389.02119 0 345900 -389.02119 -389.02119 0.0026271412 0.0041195194 0.0017280027 0.0020339014 -389.02119 0 346000 -389.02119 -389.02119 8.1789906e-06 -9.4662253e-06 7.3119923e-05 -3.9116726e-05 -389.02119 0 346100 -389.02119 -389.02119 -6.9309074e-07 -6.147024e-07 -8.5707794e-07 -6.0749186e-07 -389.02119 0 346116 -389.02119 -389.02119 -1.4651798e-07 -6.659757e-08 -9.827063e-08 -2.7468575e-07 -389.02119 0 Loop time of 0.269386 on 1 procs for 451 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020969357 -389.021188685 -389.021188685 Force two-norm initial, final = 0.122795 8.30288e-10 Force max component initial, final = 0.098809 3.26779e-10 Final line search alpha, max atom move = 1 3.26779e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23119 | 0.23119 | 0.23119 | 0.0 | 85.82 Neigh | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.22 Comm | 0.0086343 | 0.0086343 | 0.0086343 | 0.0 | 3.21 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.04 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.15 Other | | 0.02848 | | | 10.57 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 346116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346116 -389.05325 -389.05325 -43.876698 50.917137 -10.004368 -172.54286 -389.05325 0 346200 -389.05371 -389.05371 -0.053969038 1.3207279 -1.6630266 0.18039158 -389.05371 0 346300 -389.05371 -389.05371 0.1364945 0.7652079 0.40440137 -0.76012578 -389.05371 0 346400 -389.05371 -389.05371 0.06490143 -0.48567527 0.15054786 0.5298317 -389.05371 0 346500 -389.05371 -389.05371 0.022064182 0.0066589848 0.025586238 0.033947323 -389.05371 0 346600 -389.05371 -389.05371 0.016417446 0.022726992 0.043376659 -0.016851313 -389.05371 0 346693 -389.05371 -389.05371 -0.049204575 -0.053263078 -0.035775617 -0.05857503 -389.05371 0 Loop time of 0.396392 on 1 procs for 577 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 = -389.053246911 -389.053711849 -389.053711849 Force two-norm initial, final = 0.226311 0.000127869 Force max component initial, final = 0.205268 6.96908e-05 Final line search alpha, max atom move = 1 6.96908e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32565 | 0.32565 | 0.32565 | 0.0 | 82.15 Neigh | 0.014273 | 0.014273 | 0.014273 | 0.0 | 3.60 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.43 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.16 Other | | 0.04217 | | | 10.64 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 346693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346693 -389.09482 -389.09482 -123.60803 -64.797882 -52.015651 -254.01055 -389.09482 0 346700 -389.09559 -389.09559 -17.128499 -13.281537 -12.569735 -25.534226 -389.09559 0 346800 -389.09585 -389.09585 -0.039650151 0.58123856 -0.56622803 -0.13396098 -389.09585 0 346900 -389.09585 -389.09585 -0.034020829 0.14602309 -0.201646 -0.046439573 -389.09585 0 347000 -389.09585 -389.09585 0.2966433 0.46370013 0.17450363 0.25172615 -389.09585 0 347100 -389.09585 -389.09585 -0.001394938 -0.0091977067 0.0015140418 0.0034988508 -389.09585 0 347123 -389.09585 -389.09585 0.0029489182 0.0016550778 0.0020512551 0.0051404217 -389.09585 0 Loop time of 0.276846 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09482382 -389.095851919 -389.095851919 Force two-norm initial, final = 0.33555 1.29499e-05 Force max component initial, final = 0.302164 6.11488e-06 Final line search alpha, max atom move = 1 6.11488e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22319 | 0.22319 | 0.22319 | 0.0 | 80.62 Neigh | 0.01573 | 0.01573 | 0.01573 | 0.0 | 5.68 Comm | 0.0095797 | 0.0095797 | 0.0095797 | 0.0 | 3.46 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.16 Other | | 0.02783 | | | 10.05 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 45 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 : 347123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347123 -389.14765 -389.14765 -155.74675 -92.686457 -71.702852 -302.85094 -389.14765 0 347200 -389.14918 -389.14918 2.9469208 9.3599259 -1.3755615 0.8563979 -389.14918 0 347300 -389.1492 -389.1492 0.71550821 0.69012941 0.85972513 0.59667008 -389.1492 0 347400 -389.1492 -389.1492 -0.00030374442 0.0079238941 -0.0044539073 -0.0043812201 -389.1492 0 347500 -389.1492 -389.1492 1.1293554e-05 -6.0785006e-06 2.0474441e-05 1.948472e-05 -389.1492 0 347516 -389.1492 -389.1492 -1.329122e-06 0.00033639774 0.00019210356 -0.00053248866 -389.1492 0 Loop time of 0.270292 on 1 procs for 393 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 = -389.147652917 -389.149196122 -389.149196122 Force two-norm initial, final = 0.408496 8.37062e-07 Force max component initial, final = 0.360195 6.33303e-07 Final line search alpha, max atom move = 1 6.33303e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21007 | 0.21007 | 0.21007 | 0.0 | 77.72 Neigh | 0.022974 | 0.022974 | 0.022974 | 0.0 | 8.50 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 3.75 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.14 Other | | 0.02669 | | | 9.88 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 62 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 : 347516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347516 -389.20723 -389.20723 -155.4 -66.607046 -79.514115 -320.07883 -389.20723 0 347600 -389.20909 -389.20909 4.2533707 1.9905897 7.0250239 3.7444986 -389.20909 0 347700 -389.2091 -389.2091 -0.45731841 -0.12943487 -0.75764677 -0.48487358 -389.2091 0 347800 -389.2091 -389.2091 0.055137815 0.051263763 0.058945795 0.055203887 -389.2091 0 347900 -389.2091 -389.2091 -0.016807532 -0.016101559 -0.026697293 -0.0076237442 -389.2091 0 348000 -389.2091 -389.2091 -0.00056563871 0.0068972178 -0.00094379601 -0.0076503379 -389.2091 0 348089 -389.2091 -389.2091 -4.3703585e-06 4.4190304e-05 -0.00012931588 7.2014497e-05 -389.2091 0 Loop time of 0.388532 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207226414 -389.209097439 -389.209097439 Force two-norm initial, final = 0.426585 2.16496e-07 Force max component initial, final = 0.380597 1.5373e-07 Final line search alpha, max atom move = 1 1.5373e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31698 | 0.31698 | 0.31698 | 0.0 | 81.59 Neigh | 0.01694 | 0.01694 | 0.01694 | 0.0 | 4.36 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.43 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.16 Other | | 0.04058 | | | 10.44 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: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 54 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 : 348089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348089 -389.26932 -389.26932 -276.10714 -130.94131 -95.74755 -601.63257 -389.26932 0 348100 -389.27234 -389.27234 -343.75643 -431.60577 -568.63707 -31.026462 -389.27234 0 348200 -389.27364 -389.27364 -15.794092 -26.493234 -1.4947954 -19.394247 -389.27364 0 348300 -389.27369 -389.27369 -1.0122211 -0.79785399 -1.4448516 -0.79395774 -389.27369 0 348400 -389.27369 -389.27369 -0.33670827 -0.87872176 -0.66538973 0.53398668 -389.27369 0 348500 -389.27369 -389.27369 -0.097985775 -0.21296327 0.31229625 -0.3932903 -389.27369 0 348578 -389.27369 -389.27369 -0.047903449 -0.03266627 -0.020795075 -0.090249002 -389.27369 0 Loop time of 0.335822 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 = -389.269316938 -389.273690542 -389.273690542 Force two-norm initial, final = 0.762556 0.000133601 Force max component initial, final = 0.715223 0.000107306 Final line search alpha, max atom move = 1 0.000107306 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25545 | 0.25545 | 0.25545 | 0.0 | 76.07 Neigh | 0.034866 | 0.034866 | 0.034866 | 0.0 | 10.38 Comm | 0.012462 | 0.012462 | 0.012462 | 0.0 | 3.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.14 Other | | 0.03248 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 348578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348578 -389.33529 -389.33529 -230.4091 -91.203999 -85.369606 -514.65371 -389.33529 0 348600 -389.3382 -389.3382 7.3502717 -91.831112 45.650027 68.231901 -389.3382 0 348700 -389.33856 -389.33856 -37.704687 -36.612185 -37.938555 -38.563321 -389.33856 0 348800 -389.3386 -389.3386 -0.26513342 -0.19911875 -0.33347392 -0.26280758 -389.3386 0 348900 -389.3386 -389.3386 -0.35477374 -0.1326714 -0.79891778 -0.13273204 -389.3386 0 349000 -389.3386 -389.3386 0.11092708 0.044246954 0.12836274 0.16017156 -389.3386 0 349100 -389.3386 -389.3386 -0.054876641 -0.057024328 -0.049865454 -0.05774014 -389.3386 0 349200 -389.3386 -389.3386 -0.0068396881 -0.0060919781 -0.018935083 0.0045079973 -389.3386 0 349300 -389.3386 -389.3386 0.052807667 0.031782676 0.06100848 0.065631844 -389.3386 0 349342 -389.3386 -389.3386 0.0012388134 -0.0042559743 0.022011336 -0.014038921 -389.3386 0 Loop time of 0.51853 on 1 procs for 764 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335285066 -389.338599547 -389.338599547 Force two-norm initial, final = 0.652901 3.15737e-05 Force max component initial, final = 0.611526 2.61435e-05 Final line search alpha, max atom move = 1 2.61435e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 80.74 Neigh | 0.027739 | 0.027739 | 0.027739 | 0.0 | 5.35 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 3.46 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.14 Other | | 0.05331 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 349342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349342 -389.39058 -389.39058 -157.67818 -67.713625 -51.871166 -353.44974 -389.39058 0 349400 -389.39245 -389.39245 10.817189 7.3879779 7.4125241 17.651064 -389.39245 0 349500 -389.3925 -389.3925 1.0305068 1.4465918 0.93039398 0.71453468 -389.3925 0 349600 -389.3925 -389.3925 -0.16801715 -0.15596261 -0.40442379 0.056334949 -389.3925 0 349700 -389.3925 -389.3925 -0.26652165 -0.20197093 -0.28503693 -0.31255708 -389.3925 0 349800 -389.3925 -389.3925 0.044174323 0.052990513 0.03123755 0.048294905 -389.3925 0 349900 -389.3925 -389.3925 2.6066077e-05 -0.00042702591 0.00016009254 0.0003451316 -389.3925 0 350000 -389.3925 -389.3925 5.0014502e-05 7.7386045e-05 4.287316e-05 2.9784302e-05 -389.3925 0 350100 -389.3925 -389.3925 -2.7237194e-08 2.4230216e-07 -1.972371e-07 -1.2677665e-07 -389.3925 0 350156 -389.3925 -389.3925 7.2465254e-09 1.2302445e-08 1.2388497e-08 -2.951366e-09 -389.3925 0 Loop time of 0.550214 on 1 procs for 814 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 = -389.390580938 -389.392504626 -389.392504626 Force two-norm initial, final = 0.454531 2.36068e-11 Force max component initial, final = 0.419828 1.47111e-11 Final line search alpha, max atom move = 1 1.47111e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45028 | 0.45028 | 0.45028 | 0.0 | 81.84 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 4.24 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.40 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.15 Other | | 0.05693 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 350156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350156 -389.42549 -389.42549 -66.066712 -51.687764 3.342947 -149.85532 -389.42549 0 350200 -389.42616 -389.42616 5.007588 -7.4233124 19.963928 2.482148 -389.42616 0 350300 -389.42617 -389.42617 -0.12138199 -0.098569449 -0.084120371 -0.18145616 -389.42617 0 350400 -389.42617 -389.42617 -0.29319484 -0.04031483 0.030293084 -0.86956278 -389.42617 0 350500 -389.42617 -389.42617 -0.21156806 -0.28939138 0.10343121 -0.44874402 -389.42617 0 350600 -389.42617 -389.42617 -0.00020567102 -0.0012352965 0.00040177512 0.00021650832 -389.42617 0 350700 -389.42617 -389.42617 -0.00020642376 -0.00013342772 -0.00021861884 -0.00026722474 -389.42617 0 350774 -389.42617 -389.42617 -1.6183546e-05 -3.3883516e-05 -1.3763566e-05 -9.03557e-07 -389.42617 0 Loop time of 0.402198 on 1 procs for 618 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 = -389.425486427 -389.426168596 -389.426168596 Force two-norm initial, final = 0.209516 4.35771e-08 Force max component initial, final = 0.177956 4.02325e-08 Final line search alpha, max atom move = 1 4.02325e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33693 | 0.33693 | 0.33693 | 0.0 | 83.77 Neigh | 0.009275 | 0.009275 | 0.009275 | 0.0 | 2.31 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 3.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.15 Other | | 0.04206 | | | 10.46 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 350774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350774 -389.43425 -389.43425 -10.385784 -32.246021 47.411325 -46.322656 -389.43425 0 350800 -389.43432 -389.43432 8.4637704 4.3638533 9.2871184 11.740339 -389.43432 0 350900 -389.43433 -389.43433 0.20608824 0.098555365 0.64242543 -0.12271607 -389.43433 0 351000 -389.43433 -389.43433 0.11190728 0.14226106 -0.018062507 0.21152328 -389.43433 0 351100 -389.43433 -389.43433 0.00015741214 0.0050565874 -0.0040860882 -0.00049826282 -389.43433 0 351200 -389.43433 -389.43433 -1.3303357e-05 -7.6387707e-05 -1.6795001e-05 5.3272637e-05 -389.43433 0 351300 -389.43433 -389.43433 5.589677e-05 6.4928244e-05 4.417337e-05 5.8588698e-05 -389.43433 0 351320 -389.43433 -389.43433 -1.0364426e-05 -1.1510929e-05 -1.1152038e-05 -8.430311e-06 -389.43433 0 Loop time of 0.335654 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434252982 -389.434327546 -389.434327546 Force two-norm initial, final = 0.0915431 2.15209e-08 Force max component initial, final = 0.0562957 1.36677e-08 Final line search alpha, max atom move = 1 1.36677e-08 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 | 84.32 Neigh | 0.0067017 | 0.0067017 | 0.0067017 | 0.0 | 2.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 3.25 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.15 Other | | 0.03441 | | | 10.25 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 351320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351320 -389.41568 -389.41568 69.93003 57.16397 114.33858 38.287536 -389.41568 0 351400 -389.41614 -389.41614 -0.25962001 -0.22074597 -0.18430846 -0.37380561 -389.41614 0 351500 -389.41614 -389.41614 -0.46369335 -0.6044374 -0.83200763 0.045364969 -389.41614 0 351600 -389.41614 -389.41614 -0.27661938 -0.45621815 0.021894231 -0.39553422 -389.41614 0 351700 -389.41614 -389.41614 0.0031640334 0.0066378993 0.0043948243 -0.0015406236 -389.41614 0 351800 -389.41614 -389.41614 7.9752532e-05 0.00013034496 8.6133694e-05 2.277894e-05 -389.41614 0 351808 -389.41614 -389.41614 -0.0028487336 -0.0025203558 -0.0037239368 -0.0023019082 -389.41614 0 Loop time of 0.335296 on 1 procs for 488 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 = -389.4156818 -389.416136055 -389.416136055 Force two-norm initial, final = 0.181043 6.00703e-06 Force max component initial, final = 0.135758 4.42134e-06 Final line search alpha, max atom move = 1 4.42134e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28175 | 0.28175 | 0.28175 | 0.0 | 84.03 Neigh | 0.0054774 | 0.0054774 | 0.0054774 | 0.0 | 1.63 Comm | 0.011176 | 0.011176 | 0.011176 | 0.0 | 3.33 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.18 Other | | 0.03621 | | | 10.80 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 351808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351808 -389.36583 -389.36583 147.10764 86.246422 86.098197 268.9783 -389.36583 0 351900 -389.36775 -389.36775 1.6183214 4.1995617 -1.9828455 2.638248 -389.36775 0 352000 -389.36775 -389.36775 1.0886029 2.173641 0.85326636 0.23890142 -389.36775 0 352100 -389.36776 -389.36776 0.94919441 0.085275247 0.62542918 2.1368788 -389.36776 0 352200 -389.36776 -389.36776 -0.11072913 -1.3509056 1.417077 -0.39835886 -389.36776 0 352258 -389.36776 -389.36776 -0.012406845 -0.0040103059 -0.011622773 -0.021587455 -389.36776 0 Loop time of 0.269407 on 1 procs for 450 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 = -389.365828845 -389.367758138 -389.367758138 Force two-norm initial, final = 0.392476 6.28066e-05 Force max component initial, final = 0.319396 2.56344e-05 Final line search alpha, max atom move = 1 2.56344e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21933 | 0.21933 | 0.21933 | 0.0 | 81.41 Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 5.38 Comm | 0.0091779 | 0.0091779 | 0.0091779 | 0.0 | 3.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.15 Other | | 0.02593 | | | 9.62 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 42 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 : 352258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352258 -389.28736 -389.28736 264.54633 157.30495 124.84107 511.49297 -389.28736 0 352300 -389.29149 -389.29149 70.624005 61.045714 106.52933 44.296971 -389.29149 0 352400 -389.29158 -389.29158 -5.415301 -4.6156961 -6.1743909 -5.455816 -389.29158 0 352500 -389.29158 -389.29158 0.089013662 -0.4360692 0.62004124 0.083068949 -389.29158 0 352600 -389.29158 -389.29158 -0.018517727 -0.067510654 -0.006220284 0.018177757 -389.29158 0 352680 -389.29158 -389.29158 3.6417649e-06 2.7922513e-05 -7.6134029e-05 5.913681e-05 -389.29158 0 Loop time of 0.288771 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287360167 -389.291576884 -389.291576884 Force two-norm initial, final = 0.700776 3.07074e-07 Force max component initial, final = 0.607476 9.0441e-08 Final line search alpha, max atom move = 1 9.0441e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22349 | 0.22349 | 0.22349 | 0.0 | 77.39 Neigh | 0.026446 | 0.026446 | 0.026446 | 0.0 | 9.16 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 3.56 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.13 Other | | 0.0281 | | | 9.73 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352680 -389.18809 -389.18809 297.64554 163.93984 67.170926 661.82587 -389.18809 0 352700 -389.1937 -389.1937 141.48603 120.81716 111.04176 192.59917 -389.1937 0 352800 -389.19413 -389.19413 5.4111137 6.1257369 5.1595995 4.9480047 -389.19413 0 352900 -389.19414 -389.19414 -0.71961645 -1.0447667 -0.57719706 -0.53688558 -389.19414 0 353000 -389.19414 -389.19414 0.037810754 -0.11470579 -0.23272736 0.46086541 -389.19414 0 353100 -389.19414 -389.19414 0.0010138887 -0.018189241 0.0040257757 0.017205131 -389.19414 0 353200 -389.19414 -389.19414 -0.012892214 -0.015260831 0.012543366 -0.035959179 -389.19414 0 353221 -389.19414 -389.19414 -0.022745705 -0.0023194188 -0.03736152 -0.028556176 -389.19414 0 Loop time of 0.316996 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 = -389.188094723 -389.194141428 -389.194141428 Force two-norm initial, final = 0.866693 6.83982e-05 Force max component initial, final = 0.786262 4.44034e-05 Final line search alpha, max atom move = 1 4.44034e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25558 | 0.25558 | 0.25558 | 0.0 | 80.63 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 6.19 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 3.48 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.14 Other | | 0.03023 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 353221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353221 -389.07723 -389.07723 324.08925 127.93596 87.194028 757.13775 -389.07723 0 353300 -389.08466 -389.08466 67.635773 71.756149 104.64462 26.506554 -389.08466 0 353400 -389.08476 -389.08476 -1.1165142 -9.1143336 4.107055 1.6577359 -389.08476 0 353500 -389.08477 -389.08477 -0.28599444 -0.59197031 -0.46366344 0.19765043 -389.08477 0 353600 -389.08477 -389.08477 1.3106501 1.2525894 1.2423041 1.4370569 -389.08477 0 353700 -389.08477 -389.08477 0.00069083709 -0.002852892 0.018772182 -0.013846779 -389.08477 0 353800 -389.08477 -389.08477 0.0048286857 0.0061548104 0.0051178413 0.0032134055 -389.08477 0 353900 -389.08477 -389.08477 5.1082198e-05 5.1199801e-05 8.2794681e-05 1.9252111e-05 -389.08477 0 354000 -389.08477 -389.08477 2.7079613e-08 -5.7640871e-08 9.5627198e-08 4.3252513e-08 -389.08477 0 354100 -389.08477 -389.08477 9.5737613e-10 -2.2012161e-09 -1.6974272e-09 6.7707717e-09 -389.08477 0 354103 -389.08477 -389.08477 2.9665016e-08 2.6802245e-08 3.197261e-08 3.0220193e-08 -389.08477 0 Loop time of 0.528586 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077228985 -389.084766827 -389.084766827 Force two-norm initial, final = 0.971308 6.174e-11 Force max component initial, final = 0.899825 3.80165e-11 Final line search alpha, max atom move = 1 3.80165e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42372 | 0.42372 | 0.42372 | 0.0 | 80.16 Neigh | 0.03517 | 0.03517 | 0.03517 | 0.0 | 6.65 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 3.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.14 Other | | 0.05036 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354103 -388.96734 -388.96734 311.08262 120.21994 40.44582 772.58209 -388.96734 0 354200 -388.97516 -388.97516 1.0469926 4.1045393 -1.0206585 0.05709704 -388.97516 0 354300 -388.97533 -388.97533 -2.1823102 -2.613426 2.4133943 -6.3468989 -388.97533 0 354400 -388.97533 -388.97533 0.78015783 -0.91947409 2.6420141 0.61793347 -388.97533 0 354500 -388.97533 -388.97533 -1.2419094 -0.55616398 -2.2516169 -0.91794723 -388.97533 0 354600 -388.97533 -388.97533 0.00099319076 -0.0028874268 0.0060816102 -0.00021461116 -388.97533 0 354700 -388.97533 -388.97533 -3.7400039e-05 -0.00011511267 6.966338e-05 -6.6750831e-05 -388.97533 0 354800 -388.97533 -388.97533 -9.8744639e-06 -1.7200445e-05 -8.365221e-07 -1.1586424e-05 -388.97533 0 354900 -388.97533 -388.97533 -7.544824e-08 -1.9565516e-07 4.2789573e-07 -4.5858529e-07 -388.97533 0 355000 -388.97533 -388.97533 -2.1134111e-08 -2.5295074e-08 -2.0261682e-08 -1.7845578e-08 -388.97533 0 355100 -388.97533 -388.97533 9.2655976e-10 -2.142017e-10 1.1485213e-09 1.8453596e-09 -388.97533 0 355119 -388.97533 -388.97533 8.5608021e-10 8.0532066e-10 -1.2819179e-09 3.0448379e-09 -388.97533 0 Loop time of 0.626511 on 1 procs for 1016 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96734284 -388.975327823 -388.975327823 Force two-norm initial, final = 0.978811 5.85511e-12 Force max component initial, final = 0.918622 3.61975e-12 Final line search alpha, max atom move = 1 3.61975e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5193 | 0.5193 | 0.5193 | 0.0 | 82.89 Neigh | 0.020739 | 0.020739 | 0.020739 | 0.0 | 3.31 Comm | 0.021317 | 0.021317 | 0.021317 | 0.0 | 3.40 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.16 Other | | 0.06395 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 69 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 : 355119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355119 -388.86994 -388.86994 382.69437 252.28342 83.691482 812.10821 -388.86994 0 355200 -388.87907 -388.87907 -29.149197 -16.059659 -61.133929 -10.254001 -388.87907 0 355300 -388.87972 -388.87972 -10.359393 -8.4330983 -27.0388 4.3937193 -388.87972 0 355400 -388.87974 -388.87974 5.8542247 6.2074386 6.3511273 5.0041084 -388.87974 0 355500 -388.87974 -388.87974 -0.031482599 0.18445459 -0.51003925 0.23113686 -388.87974 0 355600 -388.87974 -388.87974 -0.0018774239 -0.002352919 -0.0050044778 0.001725125 -388.87974 0 355700 -388.87974 -388.87974 0.0011313939 0.0007353005 -6.5086783e-05 0.002723968 -388.87974 0 355800 -388.87974 -388.87974 3.3596514e-05 3.2899106e-05 3.2236208e-05 3.565423e-05 -388.87974 0 355900 -388.87974 -388.87974 1.0125065e-07 1.6118207e-07 -4.4585483e-09 1.4702842e-07 -388.87974 0 356000 -388.87974 -388.87974 -1.1851803e-08 -5.8679333e-09 -1.4227751e-08 -1.5459726e-08 -388.87974 0 356100 -388.87974 -388.87974 2.1895841e-08 2.1062027e-08 3.3243127e-08 1.138237e-08 -388.87974 0 356148 -388.87974 -388.87974 2.2394012e-09 1.7322562e-09 2.5062182e-09 2.4797293e-09 -388.87974 0 Loop time of 0.647908 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869941908 -388.879744534 -388.879744534 Force two-norm initial, final = 1.05808 5.30496e-12 Force max component initial, final = 0.966193 2.98495e-12 Final line search alpha, max atom move = 1 2.98495e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52681 | 0.52681 | 0.52681 | 0.0 | 81.31 Neigh | 0.033617 | 0.033617 | 0.033617 | 0.0 | 5.19 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 3.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.14 Other | | 0.06429 | | | 9.92 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 111 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 : 356148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356148 -388.79835 -388.79835 327.81694 206.91422 72.903423 703.63318 -388.79835 0 356200 -388.80495 -388.80495 9.9136662 9.1212739 11.481794 9.1379304 -388.80495 0 356300 -388.80534 -388.80534 -2.2378225 -2.7901252 -2.329486 -1.5938564 -388.80534 0 356400 -388.80535 -388.80535 3.625761 4.241478 4.5718807 2.0639241 -388.80535 0 356500 -388.80535 -388.80535 -0.0016874212 0.013964261 -0.0014115582 -0.017614966 -388.80535 0 356600 -388.80535 -388.80535 -0.012478447 -0.017131337 -0.01686051 -0.0034434926 -388.80535 0 356700 -388.80535 -388.80535 -6.3258415e-05 -0.00025324464 1.1605187e-05 5.1864214e-05 -388.80535 0 356738 -388.80535 -388.80535 -1.2825513e-05 -2.030595e-05 -4.5157137e-05 2.6986547e-05 -388.80535 0 Loop time of 0.37951 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.798350024 -388.805351224 -388.805351224 Force two-norm initial, final = 0.911099 9.38658e-08 Force max component initial, final = 0.837921 5.38189e-08 Final line search alpha, max atom move = 1 5.38189e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29555 | 0.29555 | 0.29555 | 0.0 | 77.88 Neigh | 0.03371 | 0.03371 | 0.03371 | 0.0 | 8.88 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 3.59 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.14 Other | | 0.036 | | | 9.49 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 112 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 : 356738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356738 -388.73996 -388.73996 225.79606 158.32242 42.483276 476.58248 -388.73996 0 356800 -388.74423 -388.74423 13.150454 14.674701 13.895385 10.881275 -388.74423 0 356900 -388.74451 -388.74451 -0.52366258 -0.52097614 -0.45412477 -0.59588684 -388.74451 0 357000 -388.74451 -388.74451 0.049628792 0.15312029 0.13788667 -0.14212058 -388.74451 0 357100 -388.74451 -388.74451 -0.10875376 -0.19128158 -0.23206777 0.097088067 -388.74451 0 357200 -388.74451 -388.74451 -0.025208435 -0.071141542 -0.052642716 0.048158953 -388.74451 0 357300 -388.74451 -388.74451 -0.0018485255 0.0068045962 -0.0065077702 -0.0058424024 -388.74451 0 357400 -388.74451 -388.74451 0.0084959196 0.0079650022 0.0090263475 0.0084964092 -388.74451 0 357500 -388.74451 -388.74451 0.0028317758 0.0036303132 0.0019716772 0.0028933369 -388.74451 0 357600 -388.74451 -388.74451 1.4885468e-07 7.7491917e-06 -3.0378895e-06 -4.2647382e-06 -388.74451 0 357700 -388.74451 -388.74451 7.2990388e-08 6.3962306e-08 8.589949e-08 6.9109368e-08 -388.74451 0 357800 -388.74451 -388.74451 -5.3759219e-09 -6.0443079e-08 2.073025e-08 2.3585064e-08 -388.74451 0 357900 -388.74451 -388.74451 4.9985962e-10 2.2960594e-09 1.044534e-09 -1.8410145e-09 -388.74451 0 357906 -388.74451 -388.74451 4.3442832e-09 3.627679e-09 4.2302584e-09 5.1749122e-09 -388.74451 0 Loop time of 0.712037 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739960735 -388.744510023 -388.744510023 Force two-norm initial, final = 0.630551 9.45737e-12 Force max component initial, final = 0.567917 6.16611e-12 Final line search alpha, max atom move = 1 6.16611e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 81.86 Neigh | 0.031562 | 0.031562 | 0.031562 | 0.0 | 4.43 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 3.43 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.15 Other | | 0.0719 | | | 10.10 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357906 -388.69417 -388.69417 205.75461 184.90485 46.990441 385.36854 -388.69417 0 358000 -388.69792 -388.69792 0.70775831 2.4748759 1.0681682 -1.4197692 -388.69792 0 358100 -388.698 -388.698 0.72117478 0.6939745 0.79529878 0.67425107 -388.698 0 358200 -388.698 -388.698 -0.027912972 -0.030522717 -0.021755507 -0.031460693 -388.698 0 358300 -388.698 -388.698 -0.00030688998 4.7207945e-05 -0.00024843057 -0.00071944732 -388.698 0 358400 -388.698 -388.698 -5.3123933e-06 -6.2304568e-06 -5.6064133e-06 -4.1003097e-06 -388.698 0 358500 -388.698 -388.698 -6.821232e-07 -8.5894741e-07 -6.7347632e-07 -5.1394587e-07 -388.698 0 358600 -388.698 -388.698 -1.0454117e-08 -2.8145729e-08 2.2647089e-09 -5.4813322e-09 -388.698 0 358601 -388.698 -388.698 1.42926e-08 2.9947477e-09 2.0618531e-08 1.9264521e-08 -388.698 0 Loop time of 0.471665 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69417124 -388.698003053 -388.698003053 Force two-norm initial, final = 0.536827 3.74109e-11 Force max component initial, final = 0.459468 2.46012e-11 Final line search alpha, max atom move = 1 2.46012e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37104 | 0.37104 | 0.37104 | 0.0 | 78.67 Neigh | 0.035457 | 0.035457 | 0.035457 | 0.0 | 7.52 Comm | 0.01689 | 0.01689 | 0.01689 | 0.0 | 3.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.14 Other | | 0.04748 | | | 10.07 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358601 -388.66465 -388.66465 211.19029 294.17288 43.620842 295.77713 -388.66465 0 358700 -388.66783 -388.66783 -16.145746 -11.983086 -18.078812 -18.375341 -388.66783 0 358800 -388.66793 -388.66793 4.4669322 8.0961808 5.9880508 -0.68343515 -388.66793 0 358900 -388.66793 -388.66793 -0.89974327 -2.1257394 0.47512045 -1.0486109 -388.66793 0 359000 -388.66793 -388.66793 -0.19217247 -0.1336743 -0.18058044 -0.26226267 -388.66793 0 359100 -388.66793 -388.66793 0.0006628307 -0.015134994 0.00043878342 0.016684702 -388.66793 0 359178 -388.66793 -388.66793 1.8864962e-05 -0.0007189052 0.0011122709 -0.00033677084 -388.66793 0 Loop time of 0.402747 on 1 procs for 577 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 = -388.66464657 -388.667933589 -388.667933589 Force two-norm initial, final = 0.515834 1.6401e-06 Force max component initial, final = 0.352851 1.32809e-06 Final line search alpha, max atom move = 1 1.32809e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31247 | 0.31247 | 0.31247 | 0.0 | 77.59 Neigh | 0.034101 | 0.034101 | 0.034101 | 0.0 | 8.47 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.68 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.15 Other | | 0.04065 | | | 10.09 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 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 : 359178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359178 -388.65272 -388.65272 199.12921 340.65952 37.326308 219.40181 -388.65272 0 359200 -388.65413 -388.65413 -69.574721 -76.585673 -118.22903 -13.909458 -388.65413 0 359300 -388.65478 -388.65478 7.7662424 -6.9120236 15.36432 14.84643 -388.65478 0 359400 -388.65482 -388.65482 -0.54986262 -1.2021427 -0.28721219 -0.16023299 -388.65482 0 359500 -388.65482 -388.65482 -0.28068008 0.32257489 -0.86793984 -0.29667528 -388.65482 0 359600 -388.65482 -388.65482 -0.044091758 -0.018339324 -0.0040197966 -0.10991615 -388.65482 0 359700 -388.65482 -388.65482 -0.13346489 -0.15189911 -0.15078804 -0.097707521 -388.65482 0 359800 -388.65482 -388.65482 -0.14169741 -0.1025558 -0.17118961 -0.15134682 -388.65482 0 359900 -388.65482 -388.65482 -0.003700296 -0.012231982 0.022855723 -0.021724629 -388.65482 0 360000 -388.65482 -388.65482 -2.2040407e-05 -0.00011525424 -4.8110961e-05 9.7243978e-05 -388.65482 0 360100 -388.65482 -388.65482 -8.0261619e-05 -7.7613961e-05 -9.0826721e-05 -7.2344174e-05 -388.65482 0 360200 -388.65482 -388.65482 -2.7099298e-07 5.7171523e-06 -3.3214256e-07 -6.1979887e-06 -388.65482 0 360300 -388.65482 -388.65482 1.3712545e-08 6.623276e-08 -4.9151096e-08 2.405597e-08 -388.65482 0 360400 -388.65482 -388.65482 -2.9296532e-10 1.8923441e-09 7.506064e-10 -3.5218465e-09 -388.65482 0 360434 -388.65482 -388.65482 -5.3730111e-09 -7.7798496e-09 1.7102291e-09 -1.0049413e-08 -388.65482 0 Loop time of 0.750713 on 1 procs for 1256 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 = -388.65272494 -388.654818681 -388.654818681 Force two-norm initial, final = 0.493827 1.54757e-11 Force max component initial, final = 0.406662 1.19971e-11 Final line search alpha, max atom move = 1 1.19971e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62748 | 0.62748 | 0.62748 | 0.0 | 83.58 Neigh | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.39 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 3.40 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.05 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.14 Other | | 0.07829 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 360434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360434 -388.65002 -388.65002 77.249016 56.640057 18.668566 156.43842 -388.65002 0 360500 -388.65044 -388.65044 -11.023841 1.5312739 -22.399972 -12.202824 -388.65044 0 360600 -388.65049 -388.65049 1.9268465 4.2127364 1.2994498 0.26835319 -388.65049 0 360700 -388.65049 -388.65049 0.40850814 1.2620698 0.47689207 -0.51343749 -388.65049 0 360800 -388.65049 -388.65049 -0.033730943 -0.13141535 0.074619564 -0.044397046 -388.65049 0 360900 -388.65049 -388.65049 0.0021952422 -0.052447596 -0.027330588 0.086363911 -388.65049 0 361000 -388.65049 -388.65049 -0.081036746 -0.12949441 -0.097303702 -0.016312122 -388.65049 0 361100 -388.65049 -388.65049 0.00083011786 -0.0022534332 0.00056199443 0.0041817924 -388.65049 0 361104 -388.65049 -388.65049 -0.015685686 -0.01865755 -0.008086403 -0.020313104 -388.65049 0 Loop time of 0.403895 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650015402 -388.650489268 -388.650489268 Force two-norm initial, final = 0.202956 3.75606e-05 Force max component initial, final = 0.186849 2.426e-05 Final line search alpha, max atom move = 1 2.426e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33374 | 0.33374 | 0.33374 | 0.0 | 82.63 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 3.45 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 3.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.15 Other | | 0.0417 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 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 : 361104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361104 -388.65121 -388.65121 -5.5013455 -25.934293 -26.603776 36.034033 -388.65121 0 361200 -388.65123 -388.65123 0.010276593 -0.21477444 0.114749 0.13085522 -388.65123 0 361300 -388.65123 -388.65123 0.40081495 0.27941216 0.43512445 0.48790825 -388.65123 0 361400 -388.65123 -388.65123 -0.012779629 -0.012848217 -0.012629303 -0.012861367 -388.65123 0 361500 -388.65123 -388.65123 0.02996147 0.031579269 0.028762861 0.02954228 -388.65123 0 361600 -388.65123 -388.65123 -9.782374e-05 4.9967173e-05 -0.00013319874 -0.00021023966 -388.65123 0 361644 -388.65123 -388.65123 1.9959368e-05 -1.3455065e-05 -5.885029e-06 7.9218198e-05 -388.65123 0 Loop time of 0.311123 on 1 procs for 540 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 = -388.651206458 -388.651225136 -388.651225136 Force two-norm initial, final = 0.0634692 1.40665e-07 Force max component initial, final = 0.0430489 9.4634e-08 Final line search alpha, max atom move = 1 9.4634e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26392 | 0.26392 | 0.26392 | 0.0 | 84.83 Neigh | 0.0028188 | 0.0028188 | 0.0028188 | 0.0 | 0.91 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 3.34 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.15 Other | | 0.03344 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 361644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361644 -388.65712 -388.65712 -142.65189 -195.02179 -60.661579 -172.27228 -388.65712 0 361700 -388.65892 -388.65892 10.113885 9.1789089 3.424657 17.73809 -388.65892 0 361800 -388.65945 -388.65945 -1.7125983 -3.73818 5.0067035 -6.4063182 -388.65945 0 361900 -388.65946 -388.65946 0.68475846 -0.9539516 2.4063171 0.60190987 -388.65946 0 362000 -388.65947 -388.65947 0.46247764 0.47850942 0.48636156 0.42256194 -388.65947 0 362100 -388.65947 -388.65947 -0.35602386 -0.34992937 -0.32449807 -0.39364413 -388.65947 0 362200 -388.65947 -388.65947 -0.1161129 -0.016980577 -0.093388798 -0.23796934 -388.65947 0 362300 -388.65947 -388.65947 -0.20652217 -0.20756816 -0.23282104 -0.1791773 -388.65947 0 362400 -388.65947 -388.65947 -0.0002467414 -0.0036258914 0.0058209662 -0.002935299 -388.65947 0 362500 -388.65947 -388.65947 0.017192219 0.019786922 0.015682295 0.016107441 -388.65947 0 362600 -388.65947 -388.65947 -0.0015161606 -0.0019838228 -0.00054827938 -0.0020163796 -388.65947 0 362700 -388.65947 -388.65947 -4.6685157e-07 0.00054992704 -0.00028527044 -0.00026605716 -388.65947 0 362800 -388.65947 -388.65947 -1.6222381e-08 -8.0369423e-08 2.6912589e-08 4.7896903e-09 -388.65947 0 362900 -388.65947 -388.65947 1.4258684e-08 8.3404184e-09 1.4209254e-08 2.0226378e-08 -388.65947 0 362951 -388.65947 -388.65947 3.5330596e-09 5.3209006e-09 -4.9176181e-11 5.3274545e-09 -388.65947 0 Loop time of 0.771858 on 1 procs for 1307 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657122437 -388.659466293 -388.659466293 Force two-norm initial, final = 0.326131 1.49913e-11 Force max component initial, final = 0.232985 6.3654e-12 Final line search alpha, max atom move = 1 6.3654e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63316 | 0.63316 | 0.63316 | 0.0 | 82.03 Neigh | 0.032701 | 0.032701 | 0.032701 | 0.0 | 4.24 Comm | 0.026788 | 0.026788 | 0.026788 | 0.0 | 3.47 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.15 Other | | 0.07783 | | | 10.08 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: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 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 : 362951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362951 -388.6823 -388.6823 -226.8862 -322.89468 -65.095138 -292.66878 -388.6823 0 363000 -388.68581 -388.68581 -42.198761 -45.418045 -51.611677 -29.566561 -388.68581 0 363100 -388.68631 -388.68631 0.82654317 6.3495803 -3.5680024 -0.30194848 -388.68631 0 363200 -388.68633 -388.68633 -0.72188678 -1.7657921 -0.19815028 -0.20171795 -388.68633 0 363300 -388.68633 -388.68633 0.080728183 0.069982794 0.035222449 0.13697931 -388.68633 0 363400 -388.68633 -388.68633 0.055196285 0.043951709 0.074439902 0.047197244 -388.68633 0 363500 -388.68633 -388.68633 7.4954643e-06 0.00037688419 -9.8958842e-06 -0.00034450191 -388.68633 0 363600 -388.68633 -388.68633 7.801392e-07 -5.119621e-06 1.6011101e-05 -8.551062e-06 -388.68633 0 363700 -388.68633 -388.68633 5.2313128e-07 1.5038474e-06 -1.2600484e-07 1.9155128e-07 -388.68633 0 363800 -388.68633 -388.68633 -7.4265086e-09 -6.51264e-09 -7.7459914e-10 -1.4992287e-08 -388.68633 0 363900 -388.68633 -388.68633 -4.2739473e-08 -6.0942336e-08 -1.9578986e-08 -4.7697096e-08 -388.68633 0 363946 -388.68633 -388.68633 -2.4340783e-08 -1.512686e-08 -3.6501854e-08 -2.1393634e-08 -388.68633 0 Loop time of 0.622983 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 = -388.682302675 -388.686333177 -388.686333177 Force two-norm initial, final = 0.538278 5.84207e-11 Force max component initial, final = 0.385449 4.35278e-11 Final line search alpha, max atom move = 1 4.35278e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50082 | 0.50082 | 0.50082 | 0.0 | 80.39 Neigh | 0.03603 | 0.03603 | 0.03603 | 0.0 | 5.78 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 3.53 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.15 Other | | 0.06305 | | | 10.12 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 114 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 : 363946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363946 -388.7273 -388.7273 -198.35798 -195.82606 -61.735908 -337.51197 -388.7273 0 364000 -388.73086 -388.73086 -17.243909 12.191056 12.01227 -75.935052 -388.73086 0 364100 -388.73117 -388.73117 -0.44910631 -0.90516626 -0.45966592 0.017513255 -388.73117 0 364200 -388.73118 -388.73118 0.42814524 -0.5490045 1.4077169 0.42572336 -388.73118 0 364300 -388.73118 -388.73118 0.0027881725 0.0064503955 -0.0045195958 0.0064337176 -388.73118 0 364400 -388.73118 -388.73118 0.00049518121 0.0004766026 0.00068065685 0.00032828419 -388.73118 0 364500 -388.73118 -388.73118 1.5586204e-06 2.6806937e-06 1.6136907e-05 -1.414174e-05 -388.73118 0 364516 -388.73118 -388.73118 1.5760903e-05 1.2773072e-05 1.5799109e-05 1.871053e-05 -388.73118 0 Loop time of 0.393736 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727302349 -388.731177181 -388.731177181 Force two-norm initial, final = 0.491587 5.79738e-08 Force max component initial, final = 0.402584 2.23195e-08 Final line search alpha, max atom move = 1 2.23195e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29532 | 0.29532 | 0.29532 | 0.0 | 75.00 Neigh | 0.045245 | 0.045245 | 0.045245 | 0.0 | 11.49 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.76 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.03775 | | | 9.59 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 138 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364516 -388.78692 -388.78692 -192.20522 -134.31796 -53.484583 -388.81312 -388.78692 0 364600 -388.79092 -388.79092 6.084007 7.1737951 5.6272149 5.4510111 -388.79092 0 364700 -388.79101 -388.79101 0.86593324 1.5874225 0.75802222 0.25235495 -388.79101 0 364800 -388.79101 -388.79101 -0.058208743 -0.025618104 0.057705774 -0.2067139 -388.79101 0 364900 -388.79101 -388.79101 0.043883052 0.20034644 -0.080975391 0.012278108 -388.79101 0 364991 -388.79101 -388.79101 -0.0025225512 0.0016682308 0.0043693425 -0.013605227 -388.79101 0 Loop time of 0.298558 on 1 procs for 475 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 = -388.786923278 -388.791012942 -388.791012942 Force two-norm initial, final = 0.521662 1.78487e-05 Force max component initial, final = 0.46351 1.62202e-05 Final line search alpha, max atom move = 1 1.62202e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22931 | 0.22931 | 0.22931 | 0.0 | 76.80 Neigh | 0.029543 | 0.029543 | 0.029543 | 0.0 | 9.90 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 3.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.14 Other | | 0.02802 | | | 9.39 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 88 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 : 364991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364991 -388.85945 -388.85945 -207.53143 -127.85893 -44.167878 -450.56748 -388.85945 0 365000 -388.86267 -388.86267 49.609623 -48.017596 -103.17972 300.02618 -388.86267 0 365100 -388.8642 -388.8642 -29.571411 -3.1982135 -54.799483 -30.716536 -388.8642 0 365200 -388.86422 -388.86422 -0.28498445 -0.23877984 -0.3256196 -0.2905539 -388.86422 0 365300 -388.86422 -388.86422 -0.71349551 -1.2444552 -0.42771383 -0.46831752 -388.86422 0 365400 -388.86422 -388.86422 0.76063293 0.7765613 0.68767958 0.81765792 -388.86422 0 365494 -388.86422 -388.86422 0.0023767053 -0.037383997 0.018452286 0.026061827 -388.86422 0 Loop time of 0.312687 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859449135 -388.864218073 -388.864218073 Force two-norm initial, final = 0.593228 7.56058e-05 Force max component initial, final = 0.536859 4.45231e-05 Final line search alpha, max atom move = 1 4.45231e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2479 | 0.2479 | 0.2479 | 0.0 | 79.28 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 7.31 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 3.56 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.0303 | | | 9.69 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 365494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365494 -388.94623 -388.94623 -298.81389 -281.87813 -72.482246 -542.08129 -388.94623 0 365500 -388.95041 -388.95041 -145.87467 -139.07128 -167.38427 -131.16845 -388.95041 0 365600 -388.95236 -388.95236 -4.2499193 -21.56566 12.067616 -3.2517143 -388.95236 0 365700 -388.95241 -388.95241 -0.028555544 0.45501509 -1.0925075 0.55182574 -388.95241 0 365800 -388.95241 -388.95241 -0.19508463 -0.2379083 -0.25879855 -0.088547027 -388.95241 0 365900 -388.95241 -388.95241 0.018084412 -0.0077551488 -0.05646119 0.11846957 -388.95241 0 366000 -388.95241 -388.95241 -0.013422817 -0.10853703 0.040820649 0.027447928 -388.95241 0 366100 -388.95241 -388.95241 -0.0035551244 -0.08793877 0.063268766 0.014004631 -388.95241 0 366139 -388.95241 -388.95241 0.0096603878 -0.00010619284 0.024622254 0.0044651025 -388.95241 0 Loop time of 0.402809 on 1 procs for 645 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 = -388.946227852 -388.952413079 -388.952413079 Force two-norm initial, final = 0.769268 3.87411e-05 Force max component initial, final = 0.645577 2.93028e-05 Final line search alpha, max atom move = 1 2.93028e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32122 | 0.32122 | 0.32122 | 0.0 | 79.74 Neigh | 0.026166 | 0.026166 | 0.026166 | 0.0 | 6.50 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 3.59 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.15 Other | | 0.04025 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 366139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366139 -389.04803 -389.04803 -390.35966 -260.05072 -80.971526 -830.05672 -389.04803 0 366200 -389.05776 -389.05776 13.549185 11.414694 16.69031 12.542552 -389.05776 0 366300 -389.05835 -389.05835 8.672641 5.3203519 12.423211 8.2743602 -389.05835 0 366400 -389.05836 -389.05836 0.44111875 0.84017931 -0.044011508 0.52718845 -389.05836 0 366500 -389.05836 -389.05836 -3.4666861 -3.1921153 -2.7754723 -4.4324706 -389.05836 0 366600 -389.05836 -389.05836 0.15677282 0.18058077 0.018281253 0.27145645 -389.05836 0 366700 -389.05836 -389.05836 0.1299577 0.072227623 0.15498369 0.1626618 -389.05836 0 366800 -389.05836 -389.05836 0.097403942 0.074968974 0.17528249 0.041960365 -389.05836 0 366900 -389.05836 -389.05836 0.00014690673 0.00020458505 0.00099216331 -0.00075602815 -389.05836 0 367000 -389.05836 -389.05836 1.4705611e-05 1.8978167e-05 4.6844581e-06 2.0454206e-05 -389.05836 0 367032 -389.05836 -389.05836 7.2993753e-05 7.1576789e-05 0.00031999943 -0.00017259496 -389.05836 0 Loop time of 0.537437 on 1 procs for 893 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 = -389.048031226 -389.058361159 -389.058361159 Force two-norm initial, final = 1.07408 4.4244e-07 Force max component initial, final = 0.987946 3.80466e-07 Final line search alpha, max atom move = 1 3.80466e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44398 | 0.44398 | 0.44398 | 0.0 | 82.61 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.48 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 3.43 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.15 Other | | 0.05533 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 367032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367032 -389.16547 -389.16547 -364.26318 -180.34395 -110.89341 -801.55216 -389.16547 0 367100 -389.17411 -389.17411 5.4135534 -28.689983 44.04565 0.88499312 -389.17411 0 367200 -389.17424 -389.17424 0.098450962 0.31120299 -0.93371543 0.91786533 -389.17424 0 367300 -389.17425 -389.17425 -1.8403579 -3.8635681 0.39072006 -2.0482256 -389.17425 0 367400 -389.17425 -389.17425 0.22440077 2.8604819 -1.817695 -0.36958462 -389.17425 0 367500 -389.17425 -389.17425 -0.061036918 0.053681132 -0.090936678 -0.14585521 -389.17425 0 367600 -389.17425 -389.17425 -0.054705189 -0.10253614 -0.13469619 0.073116758 -389.17425 0 367700 -389.17425 -389.17425 -0.012246264 -0.0077537715 -0.010954723 -0.018030298 -389.17425 0 367800 -389.17425 -389.17425 0.0071446326 0.011377945 0.002930746 0.0071252073 -389.17425 0 367900 -389.17425 -389.17425 5.0991465e-05 0.00010094097 5.0368581e-05 1.6648445e-06 -389.17425 0 368000 -389.17425 -389.17425 7.5379229e-08 -4.5393486e-07 6.4188386e-07 3.8188686e-08 -389.17425 0 368100 -389.17425 -389.17425 1.0181047e-07 8.0041013e-08 2.3307787e-07 -7.6874742e-09 -389.17425 0 368160 -389.17425 -389.17425 -5.2463149e-09 -5.7803542e-09 -8.5789331e-09 -1.3796574e-09 -389.17425 0 Loop time of 0.676018 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165469262 -389.174253341 -389.174253341 Force two-norm initial, final = 1.02694 2.25897e-11 Force max component initial, final = 0.953253 1.01955e-11 Final line search alpha, max atom move = 1 1.01955e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 81.87 Neigh | 0.028108 | 0.028108 | 0.028108 | 0.0 | 4.16 Comm | 0.023751 | 0.023751 | 0.023751 | 0.0 | 3.51 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.14 Other | | 0.0695 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368160 -389.27831 -389.27831 -305.39775 -143.89502 -82.697094 -689.60112 -389.27831 0 368200 -389.28488 -389.28488 -1.586709 -2.5697494 -3.6114016 1.4210241 -389.28488 0 368300 -389.28513 -389.28513 -0.79417655 -2.5538737 -0.42343056 0.5947746 -389.28513 0 368400 -389.28514 -389.28514 1.0716195 0.093622938 0.96075039 2.1604853 -389.28514 0 368500 -389.28514 -389.28514 0.43363344 1.5874152 -0.054452903 -0.23206198 -389.28514 0 368600 -389.28514 -389.28514 -0.0036890257 0.0042964569 -0.0071502817 -0.0082132521 -389.28514 0 368700 -389.28514 -389.28514 -0.00016181947 -0.00023198431 5.8572182e-06 -0.00025933132 -389.28514 0 368800 -389.28514 -389.28514 -9.8742896e-06 -1.0742708e-05 -9.4307219e-06 -9.4494392e-06 -389.28514 0 368900 -389.28514 -389.28514 1.6104382e-07 -4.4446501e-07 -9.3333967e-07 1.8609361e-06 -389.28514 0 369000 -389.28514 -389.28514 -3.4312505e-08 -2.1866177e-08 -7.1253845e-08 -9.8174949e-09 -389.28514 0 369058 -389.28514 -389.28514 -1.0964317e-08 -7.3047838e-09 -1.3643947e-08 -1.1944221e-08 -389.28514 0 Loop time of 0.530002 on 1 procs for 898 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 = -389.278309828 -389.285139723 -389.285139723 Force two-norm initial, final = 0.887497 3.13901e-11 Force max component initial, final = 0.819629 1.62086e-11 Final line search alpha, max atom move = 1 1.62086e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43051 | 0.43051 | 0.43051 | 0.0 | 81.23 Neigh | 0.026762 | 0.026762 | 0.026762 | 0.0 | 5.05 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 3.48 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.15 Other | | 0.05335 | | | 10.07 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 369058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369058 -389.37475 -389.37475 -244.55981 -99.768711 -106.29144 -527.61927 -389.37475 0 369100 -389.37933 -389.37933 -0.46105337 -7.6902816 -4.831834 11.138955 -389.37933 0 369200 -389.37953 -389.37953 -0.365693 2.5246674 -0.64365454 -2.9780918 -389.37953 0 369300 -389.37954 -389.37954 0.0072799564 -1.4443541 1.2849267 0.18126722 -389.37954 0 369400 -389.37954 -389.37954 -0.1578714 -0.83617943 0.93790523 -0.57534001 -389.37954 0 369500 -389.37954 -389.37954 0.024519755 0.031005537 0.01430184 0.02825189 -389.37954 0 369600 -389.37954 -389.37954 0.0014327622 0.0054926927 -0.0028128207 0.0016184145 -389.37954 0 369700 -389.37954 -389.37954 0.0038331718 0.0060357458 0.0012322471 0.0042315225 -389.37954 0 369800 -389.37954 -389.37954 -7.4236459e-06 0.00013558009 0.00019948359 -0.00035733462 -389.37954 0 369900 -389.37954 -389.37954 -3.8612964e-08 3.4116754e-08 -1.4018563e-07 -9.7700197e-09 -389.37954 0 370000 -389.37954 -389.37954 5.4770455e-09 7.2576299e-09 3.9030813e-09 5.2704253e-09 -389.37954 0 370002 -389.37954 -389.37954 4.4962246e-09 -6.499041e-09 1.1240692e-08 8.7470226e-09 -389.37954 0 Loop time of 0.56758 on 1 procs for 944 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374747255 -389.37953648 -389.37953648 Force two-norm initial, final = 0.692913 1.96941e-11 Force max component initial, final = 0.626835 1.33502e-11 Final line search alpha, max atom move = 1 1.33502e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45529 | 0.45529 | 0.45529 | 0.0 | 80.22 Neigh | 0.034858 | 0.034858 | 0.034858 | 0.0 | 6.14 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 3.53 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.16 Other | | 0.05631 | | | 9.92 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 112 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 : 370002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370002 -389.44767 -389.44767 -157.80214 -27.477498 -100.74624 -345.1827 -389.44767 0 370100 -389.45033 -389.45033 8.5235431 31.546446 0.731133 -6.7069493 -389.45033 0 370200 -389.45034 -389.45034 -2.2778212 -2.2762552 -3.3696011 -1.1876073 -389.45034 0 370300 -389.45034 -389.45034 0.42566821 0.54944755 -0.01170813 0.7392652 -389.45034 0 370400 -389.45034 -389.45034 -0.19298297 -0.1746296 -0.20863556 -0.19568374 -389.45034 0 370500 -389.45034 -389.45034 -0.03546347 -0.042214588 -0.014397246 -0.049778575 -389.45034 0 370600 -389.45034 -389.45034 -0.0018900977 0.00062857036 -0.0022773087 -0.0040215546 -389.45034 0 370700 -389.45034 -389.45034 -0.00013609776 -0.00019257982 0.0002652863 -0.00048099975 -389.45034 0 370800 -389.45034 -389.45034 1.8475495e-08 1.968948e-07 -7.7093655e-08 -6.437466e-08 -389.45034 0 370900 -389.45034 -389.45034 7.238613e-09 -1.48807e-08 -7.3348113e-09 4.393135e-08 -389.45034 0 370952 -389.45034 -389.45034 2.933532e-09 1.1477554e-09 1.4313361e-09 6.2215044e-09 -389.45034 0 Loop time of 0.572904 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4476732 -389.450335497 -389.450335497 Force two-norm initial, final = 0.46486 9.90597e-12 Force max component initial, final = 0.409943 7.38944e-12 Final line search alpha, max atom move = 1 7.38944e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48258 | 0.48258 | 0.48258 | 0.0 | 84.23 Neigh | 0.009558 | 0.009558 | 0.009558 | 0.0 | 1.67 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 3.34 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.16 Other | | 0.0606 | | | 10.58 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 370952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370952 -389.49193 -389.49193 -131.43379 -31.96625 -145.94133 -216.39379 -389.49193 0 371000 -389.49301 -389.49301 0.083788603 -1.3316919 1.3786705 0.20438724 -389.49301 0 371100 -389.49303 -389.49303 0.43606347 0.25857741 0.53164802 0.51796498 -389.49303 0 371200 -389.49303 -389.49303 0.48722948 -0.18318337 0.60094284 1.043929 -389.49303 0 371300 -389.49303 -389.49303 0.16082962 0.12742534 0.34281543 0.012248096 -389.49303 0 371400 -389.49303 -389.49303 -0.083961538 -0.021305978 -0.054492296 -0.17608634 -389.49303 0 371500 -389.49303 -389.49303 -0.0021202416 -0.0032929005 -0.0053726561 0.0023048316 -389.49303 0 371600 -389.49303 -389.49303 -0.0019004833 -0.0022552953 -0.0038271752 0.00038102048 -389.49303 0 371700 -389.49303 -389.49303 -0.00048412728 -0.00049343758 -0.00051565905 -0.0004432852 -389.49303 0 371711 -389.49303 -389.49303 0.00028328466 0.00029706622 0.00027802679 0.00027476097 -389.49303 0 Loop time of 0.433467 on 1 procs for 759 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 = -389.491932463 -389.493027016 -389.493027016 Force two-norm initial, final = 0.33336 6.69733e-07 Force max component initial, final = 0.256927 3.52604e-07 Final line search alpha, max atom move = 1 3.52604e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36079 | 0.36079 | 0.36079 | 0.0 | 83.23 Neigh | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.97 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.42 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.15 Other | | 0.04417 | | | 10.19 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: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 371711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371711 -389.50341 -389.50341 -18.028882 62.071149 -59.010674 -57.147121 -389.50341 0 371800 -389.50343 -389.50343 1.7346119 1.2342045 1.8996047 2.0700267 -389.50343 0 371900 -389.50343 -389.50343 -0.015131945 0.0034703749 -0.0075861949 -0.041280014 -389.50343 0 372000 -389.50343 -389.50343 4.88445e-06 -0.0005005828 0.00023814006 0.0002770961 -389.50343 0 372071 -389.50343 -389.50343 1.5762495e-05 -0.00026125957 4.0024567e-05 0.00026852248 -389.50343 0 Loop time of 0.225762 on 1 procs for 360 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 = -389.503405499 -389.503427909 -389.503427909 Force two-norm initial, final = 0.122473 4.53979e-07 Force max component initial, final = 0.073685 3.18777e-07 Final line search alpha, max atom move = 1 3.18777e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19035 | 0.19035 | 0.19035 | 0.0 | 84.32 Neigh | 0.003051 | 0.003051 | 0.003051 | 0.0 | 1.35 Comm | 0.0075428 | 0.0075428 | 0.0075428 | 0.0 | 3.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.15 Other | | 0.0244 | | | 10.81 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 372071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372071 -389.48065 -389.48065 41.117884 71.823594 -19.302133 70.832191 -389.48065 0 372100 -389.4812 -389.4812 -15.000379 -16.004585 -8.7842923 -20.212259 -389.4812 0 372200 -389.4812 -389.4812 -0.41469133 -0.13534526 0.77908397 -1.8878127 -389.4812 0 372300 -389.4812 -389.4812 0.17334074 -0.0011741895 0.16831657 0.35287985 -389.4812 0 372400 -389.4812 -389.4812 -0.062678272 -0.060829511 -0.058638432 -0.068566873 -389.4812 0 372500 -389.4812 -389.4812 0.00083417552 -0.0016977234 0.0047563639 -0.000556114 -389.4812 0 372556 -389.4812 -389.4812 0.00011030143 -0.00038794035 0.00064002599 7.8818632e-05 -389.4812 0 Loop time of 0.289517 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480650179 -389.481204092 -389.481204092 Force two-norm initial, final = 0.156381 1.02832e-06 Force max component initial, final = 0.08526 7.59829e-07 Final line search alpha, max atom move = 1 7.59829e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24023 | 0.24023 | 0.24023 | 0.0 | 82.98 Neigh | 0.0087605 | 0.0087605 | 0.0087605 | 0.0 | 3.03 Comm | 0.0099485 | 0.0099485 | 0.0099485 | 0.0 | 3.44 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.15 Other | | 0.03004 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 372556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372556 -389.4315 -389.4315 114.16828 52.880188 45.396632 244.22801 -389.4315 0 372600 -389.43298 -389.43298 -14.231913 -21.604371 -8.6182878 -12.47308 -389.43298 0 372700 -389.433 -389.433 0.32912616 -0.44532644 1.11519 0.31751489 -389.433 0 372800 -389.433 -389.433 -0.039974608 0.0012117539 -0.10626088 -0.0148747 -389.433 0 372900 -389.433 -389.433 -0.22475594 -0.48308382 0.032190525 -0.22337452 -389.433 0 372933 -389.433 -389.433 0.00096319528 -0.01761398 -0.024361 0.044864566 -389.433 0 Loop time of 0.232061 on 1 procs for 377 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431502907 -389.433003346 -389.433003346 Force two-norm initial, final = 0.338054 6.43925e-05 Force max component initial, final = 0.289934 5.32588e-05 Final line search alpha, max atom move = 1 5.32588e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18822 | 0.18822 | 0.18822 | 0.0 | 81.11 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 5.04 Comm | 0.0081153 | 0.0081153 | 0.0081153 | 0.0 | 3.50 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.04 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.16 Other | | 0.02358 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 372933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372933 -389.36404 -389.36404 162.15857 22.194183 84.052043 380.22949 -389.36404 0 373000 -389.36644 -389.36644 -1.4650613 -2.8539085 3.719249 -5.2605246 -389.36644 0 373100 -389.36648 -389.36648 1.4571143 3.2151898 1.247595 -0.091441989 -389.36648 0 373200 -389.36648 -389.36648 -0.57206645 -1.2878295 -0.25001644 -0.17835343 -389.36648 0 373300 -389.36648 -389.36648 0.003970689 0.01014723 -0.0047518185 0.0065166559 -389.36648 0 373400 -389.36648 -389.36648 -1.2900255e-06 -2.6597758e-05 3.3703844e-05 -1.0976162e-05 -389.36648 0 373500 -389.36648 -389.36648 -6.5916778e-06 -1.3910279e-05 -3.8388984e-06 -2.0258561e-06 -389.36648 0 373600 -389.36648 -389.36648 -1.5163715e-09 4.8026597e-09 -4.1924838e-09 -5.1592906e-09 -389.36648 0 373700 -389.36648 -389.36648 -1.5296819e-10 9.0506602e-10 -1.9669876e-09 6.0301704e-10 -389.36648 0 373777 -389.36648 -389.36648 -7.9003216e-10 5.5489873e-10 -8.7014365e-10 -2.0548515e-09 -389.36648 0 Loop time of 0.547317 on 1 procs for 844 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 = -389.364042486 -389.366481731 -389.366481731 Force two-norm initial, final = 0.499634 3.649e-12 Force max component initial, final = 0.451458 2.43957e-12 Final line search alpha, max atom move = 1 2.43957e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44177 | 0.44177 | 0.44177 | 0.0 | 80.71 Neigh | 0.029887 | 0.029887 | 0.029887 | 0.0 | 5.46 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 3.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.15 Other | | 0.05556 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 77 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 : 373777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373777 -389.31012 -389.31012 104.41154 -3.3425298 20.583635 295.99352 -389.31012 0 373800 -389.31119 -389.31119 -12.811887 -0.31040411 3.3824778 -41.507736 -389.31119 0 373900 -389.31131 -389.31131 -0.39331787 -0.57947934 -0.12824126 -0.47223299 -389.31131 0 374000 -389.31131 -389.31131 0.24184103 0.10784072 0.084509686 0.53317267 -389.31131 0 374100 -389.31131 -389.31131 0.020809256 0.038060375 -0.01521328 0.039580673 -389.31131 0 374200 -389.31131 -389.31131 3.1860665e-05 -0.00011478526 0.00030791268 -9.7545421e-05 -389.31131 0 374300 -389.31131 -389.31131 2.4535004e-06 5.9320561e-05 -7.2447139e-05 2.0487079e-05 -389.31131 0 374400 -389.31131 -389.31131 3.7626739e-08 1.7469452e-07 -2.0729349e-06 2.0111206e-06 -389.31131 0 374500 -389.31131 -389.31131 4.5762548e-10 -5.0811361e-09 -1.5656918e-09 8.0197044e-09 -389.31131 0 374530 -389.31131 -389.31131 -9.2346786e-08 -1.0139585e-07 -1.2449081e-07 -5.1153704e-08 -389.31131 0 Loop time of 0.470331 on 1 procs for 753 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 = -389.310118213 -389.311313546 -389.311313546 Force two-norm initial, final = 0.373729 2.00669e-10 Force max component initial, final = 0.351522 1.47872e-10 Final line search alpha, max atom move = 1 1.47872e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38445 | 0.38445 | 0.38445 | 0.0 | 81.74 Neigh | 0.020569 | 0.020569 | 0.020569 | 0.0 | 4.37 Comm | 0.015976 | 0.015976 | 0.015976 | 0.0 | 3.40 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.14 Other | | 0.04855 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 69 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 : 374530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374530 -389.22483 -389.22483 220.10191 32.61535 104.65036 523.04002 -389.22483 0 374600 -389.22856 -389.22856 -41.786535 -42.018821 -36.861607 -46.479178 -389.22856 0 374700 -389.22862 -389.22862 1.8329744 -1.1232811 5.6388951 0.98330927 -389.22862 0 374800 -389.22862 -389.22862 0.11422904 0.1127203 0.1153719 0.11459492 -389.22862 0 374900 -389.22862 -389.22862 -0.04933463 -0.053057243 -0.054296604 -0.040650042 -389.22862 0 375000 -389.22862 -389.22862 0.00045304007 0.00094668564 0.00036252338 4.9911206e-05 -389.22862 0 375100 -389.22862 -389.22862 -4.7268376e-06 -4.8275492e-06 -5.4303669e-06 -3.9225966e-06 -389.22862 0 375200 -389.22862 -389.22862 -1.3919907e-08 1.1551567e-07 2.2789135e-08 -1.8006452e-07 -389.22862 0 375233 -389.22862 -389.22862 4.8047515e-10 2.1497837e-09 6.4917026e-10 -1.3575285e-09 -389.22862 0 Loop time of 0.470464 on 1 procs for 703 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 = -389.224825318 -389.228619819 -389.228619819 Force two-norm initial, final = 0.673818 7.02037e-12 Force max component initial, final = 0.62126 2.55459e-12 Final line search alpha, max atom move = 1 2.55459e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37702 | 0.37702 | 0.37702 | 0.0 | 80.14 Neigh | 0.027941 | 0.027941 | 0.027941 | 0.0 | 5.94 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 3.48 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.15 Other | | 0.0483 | | | 10.27 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 95 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 : 375233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375233 -389.14422 -389.14422 226.4065 58.698965 103.35116 517.16939 -389.14422 0 375300 -389.1477 -389.1477 -5.4347294 -56.942541 84.709091 -44.070738 -389.1477 0 375400 -389.14777 -389.14777 -2.1475657 2.6508328 -2.8501729 -6.2433569 -389.14777 0 375500 -389.14777 -389.14777 -0.022411842 -0.042069946 0.12390086 -0.14906644 -389.14777 0 375600 -389.14777 -389.14777 0.01148451 0.051975876 -0.0045375994 -0.012984746 -389.14777 0 375700 -389.14777 -389.14777 0.0038219528 0.010811469 0.01278376 -0.01212937 -389.14777 0 375727 -389.14777 -389.14777 -0.016005793 -0.002962064 0.00082329643 -0.045878611 -389.14777 0 Loop time of 0.361756 on 1 procs for 494 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 = -389.144219589 -389.147773559 -389.147773559 Force two-norm initial, final = 0.665786 8.02988e-05 Force max component initial, final = 0.614487 5.45078e-05 Final line search alpha, max atom move = 1 5.45078e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28231 | 0.28231 | 0.28231 | 0.0 | 78.04 Neigh | 0.028394 | 0.028394 | 0.028394 | 0.0 | 7.85 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 3.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.14 Other | | 0.03734 | | | 10.32 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 375727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375727 -389.07292 -389.07292 221.11661 98.80348 89.113876 475.43246 -389.07292 0 375800 -389.0758 -389.0758 13.141268 -4.0157854 11.273228 32.166362 -389.0758 0 375900 -389.07592 -389.07592 1.2981888 3.0655563 4.7862677 -3.9572576 -389.07592 0 376000 -389.07592 -389.07592 1.3490188 1.662139 1.0425466 1.3423708 -389.07592 0 376100 -389.07592 -389.07592 0.14853319 0.20025037 0.26297382 -0.017624633 -389.07592 0 376200 -389.07592 -389.07592 0.030087741 -0.040695119 0.10129065 0.029667695 -389.07592 0 376300 -389.07592 -389.07592 -0.18971109 -0.24152897 -0.140854 -0.18675028 -389.07592 0 376400 -389.07592 -389.07592 -0.0723461 -0.077721954 -0.08736315 -0.051953197 -389.07592 0 376500 -389.07592 -389.07592 0.12009402 0.11098792 0.13224171 0.11705243 -389.07592 0 376600 -389.07592 -389.07592 -1.9173863e-06 2.6370423e-05 -7.0585201e-06 -2.5064062e-05 -389.07592 0 376700 -389.07592 -389.07592 6.1933473e-07 -2.2715991e-07 -1.139984e-08 2.096564e-06 -389.07592 0 376800 -389.07592 -389.07592 -6.319463e-07 -8.2485014e-07 -4.9341723e-07 -5.7757155e-07 -389.07592 0 376900 -389.07592 -389.07592 8.2249335e-09 8.9392121e-09 9.8867161e-09 5.8488722e-09 -389.07592 0 376936 -389.07592 -389.07592 -1.4993579e-09 1.321802e-08 -2.5165223e-08 7.4491297e-09 -389.07592 0 Loop time of 0.815353 on 1 procs for 1209 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072918602 -389.075918131 -389.075918131 Force two-norm initial, final = 0.616409 3.57552e-11 Force max component initial, final = 0.565094 2.99246e-11 Final line search alpha, max atom move = 1 2.99246e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6754 | 0.6754 | 0.6754 | 0.0 | 82.84 Neigh | 0.023851 | 0.023851 | 0.023851 | 0.0 | 2.93 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 3.38 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.15 Other | | 0.08708 | | | 10.68 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 376936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376936 -389.01585 -389.01585 191.04453 88.888114 65.352139 418.89332 -389.01585 0 377000 -389.01804 -389.01804 -10.988297 4.9041858 -25.712614 -12.156462 -389.01804 0 377100 -389.0181 -389.0181 -7.576173 -13.791581 -4.0664903 -4.870448 -389.0181 0 377200 -389.0181 -389.0181 0.031310476 0.029327561 0.11477493 -0.050171066 -389.0181 0 377300 -389.0181 -389.0181 -0.10492443 -0.10888897 -0.11311157 -0.092772765 -389.0181 0 377394 -389.0181 -389.0181 -0.0017427982 -0.0037432597 -0.00072933411 -0.00075580075 -389.0181 0 Loop time of 0.304251 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015849209 -389.018100572 -389.018100572 Force two-norm initial, final = 0.537681 4.76309e-06 Force max component initial, final = 0.498075 4.45222e-06 Final line search alpha, max atom move = 1 4.45222e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24 | 0.24 | 0.24 | 0.0 | 78.88 Neigh | 0.022263 | 0.022263 | 0.022263 | 0.0 | 7.32 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.14 Other | | 0.03043 | | | 10.00 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377394 -388.97108 -388.97108 78.568643 -62.847555 6.2309601 292.32252 -388.97108 0 377400 -388.97172 -388.97172 226.80802 153.7692 194.64697 332.0079 -388.97172 0 377500 -388.97219 -388.97219 0.23006412 -1.0447044 -1.2645604 2.9994571 -388.97219 0 377600 -388.9722 -388.9722 -0.6952254 -0.77644968 -0.43412324 -0.87510328 -388.9722 0 377700 -388.9722 -388.9722 -0.36715574 -0.2817754 -1.0317302 0.21203837 -388.9722 0 377800 -388.9722 -388.9722 -0.034016406 0.62536527 -0.0095216278 -0.71789286 -388.9722 0 377900 -388.9722 -388.9722 0.00026709916 -0.0057720777 0.013207216 -0.0066338409 -388.9722 0 377928 -388.9722 -388.9722 0.0026600128 0.0036851253 0.0012451836 0.0030497295 -388.9722 0 Loop time of 0.387851 on 1 procs for 534 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 = -388.971083088 -388.97219626 -388.97219626 Force two-norm initial, final = 0.370215 6.27834e-06 Force max component initial, final = 0.347696 4.38444e-06 Final line search alpha, max atom move = 1 4.38444e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29935 | 0.29935 | 0.29935 | 0.0 | 77.18 Neigh | 0.034497 | 0.034497 | 0.034497 | 0.0 | 8.89 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.63 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.14 Other | | 0.0393 | | | 10.13 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: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377928 -388.93859 -388.93859 128.79821 88.083696 8.910572 289.40036 -388.93859 0 378000 -388.93957 -388.93957 6.817814 6.5902716 7.0854361 6.7777342 -388.93957 0 378100 -388.93962 -388.93962 -2.0454753 -5.5875351 6.7200311 -7.268922 -388.93962 0 378200 -388.93962 -388.93962 0.0027866267 -0.12758236 0.014962306 0.12097994 -388.93962 0 378300 -388.93962 -388.93962 0.011729206 -0.033035723 0.12088948 -0.052666142 -388.93962 0 378400 -388.93962 -388.93962 -7.4615126e-06 2.8425831e-06 7.1514923e-05 -9.6742044e-05 -388.93962 0 378500 -388.93962 -388.93962 2.2350316e-06 -2.5183632e-06 3.7703188e-06 5.4531393e-06 -388.93962 0 378600 -388.93962 -388.93962 1.917219e-06 1.010154e-06 2.2696788e-06 2.471824e-06 -388.93962 0 378611 -388.93962 -388.93962 2.0079075e-07 2.3649871e-07 1.7771362e-07 1.8815992e-07 -388.93962 0 Loop time of 0.478348 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 = -388.938587544 -388.9396237 -388.9396237 Force two-norm initial, final = 0.371193 5.30636e-10 Force max component initial, final = 0.344286 2.81407e-10 Final line search alpha, max atom move = 1 2.81407e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37885 | 0.37885 | 0.37885 | 0.0 | 79.20 Neigh | 0.031647 | 0.031647 | 0.031647 | 0.0 | 6.62 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 3.56 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.14 Other | | 0.05002 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 86 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 : 378611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378611 -388.92302 -388.92302 189.99237 250.60992 23.469785 295.8974 -388.92302 0 378700 -388.92404 -388.92404 -0.31564915 5.135488 5.980327 -12.062762 -388.92404 0 378800 -388.92406 -388.92406 -0.073558367 0.010979063 0.02992713 -0.26158129 -388.92406 0 378900 -388.92406 -388.92406 0.019107723 0.14195457 -0.012829299 -0.071802107 -388.92406 0 379000 -388.92406 -388.92406 -0.00033771911 -0.0002259443 0.0017222923 -0.0025095053 -388.92406 0 379011 -388.92406 -388.92406 -0.062897286 -0.093199155 -0.050608983 -0.044883721 -388.92406 0 Loop time of 0.274153 on 1 procs for 400 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 = -388.923020184 -388.924059251 -388.924059251 Force two-norm initial, final = 0.468603 0.000137327 Force max component initial, final = 0.352111 0.000110922 Final line search alpha, max atom move = 1 0.000110922 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20554 | 0.20554 | 0.20554 | 0.0 | 74.97 Neigh | 0.031406 | 0.031406 | 0.031406 | 0.0 | 11.46 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 3.79 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.14 Other | | 0.02633 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379011 -388.92252 -388.92252 69.586803 25.179431 16.894144 166.68683 -388.92252 0 379100 -388.92267 -388.92267 -2.5156565 -2.2396214 -0.87322341 -4.4341248 -388.92267 0 379200 -388.92268 -388.92268 -0.59587965 -0.58798734 -0.71958324 -0.48006836 -388.92268 0 379300 -388.92268 -388.92268 0.12662424 0.14549817 0.14524847 0.089126087 -388.92268 0 379400 -388.92268 -388.92268 0.00012965186 -0.0023692012 0.0034591276 -0.00070097084 -388.92268 0 379500 -388.92268 -388.92268 -7.0542331e-07 -2.1304011e-06 -1.0889709e-06 1.103102e-06 -388.92268 0 379600 -388.92268 -388.92268 8.9324308e-08 2.3147162e-07 -2.7755923e-08 6.4257227e-08 -388.92268 0 379652 -388.92268 -388.92268 -1.1874743e-08 -8.4604553e-09 -1.7189222e-08 -9.9745514e-09 -388.92268 0 Loop time of 0.378774 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 = -388.922516466 -388.922677969 -388.922677969 Force two-norm initial, final = 0.202835 3.55125e-11 Force max component initial, final = 0.198428 2.04659e-11 Final line search alpha, max atom move = 1 2.04659e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31946 | 0.31946 | 0.31946 | 0.0 | 84.34 Neigh | 0.0064447 | 0.0064447 | 0.0064447 | 0.0 | 1.70 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 3.35 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.14 Other | | 0.03954 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 379652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379652 -388.93224 -388.93224 -135.84746 -186.53183 -32.080942 -188.92962 -388.93224 0 379700 -388.93264 -388.93264 2.1851473 2.3949442 2.298726 1.8617718 -388.93264 0 379800 -388.93267 -388.93267 -1.1547928 -1.4322496 -1.2432643 -0.78886441 -388.93267 0 379900 -388.93268 -388.93268 -1.1313477 -0.83656126 -1.2095365 -1.3479453 -388.93268 0 380000 -388.93268 -388.93268 -0.39232564 -0.1155616 -0.87462278 -0.18679255 -388.93268 0 380100 -388.93268 -388.93268 0.0051797554 0.017480822 -0.08053899 0.078597434 -388.93268 0 380200 -388.93268 -388.93268 -0.00014198283 -0.037214304 0.0023341927 0.034454163 -388.93268 0 380300 -388.93268 -388.93268 0.011599222 0.010720659 0.011236343 0.012840663 -388.93268 0 380400 -388.93268 -388.93268 -1.9217944e-05 0.00031817994 0.00011249617 -0.00048832995 -388.93268 0 380500 -388.93268 -388.93268 -1.7648787e-05 3.3124955e-05 -2.142509e-05 -6.4646226e-05 -388.93268 0 380600 -388.93268 -388.93268 -4.1431244e-08 -3.4779271e-08 -2.5675085e-08 -6.3839377e-08 -388.93268 0 380700 -388.93268 -388.93268 -2.4347729e-09 -2.2336779e-09 -3.2451131e-09 -1.8255277e-09 -388.93268 0 380800 -388.93268 -388.93268 -7.0400242e-09 2.9690591e-09 -2.7645604e-08 3.5564719e-09 -388.93268 0 380854 -388.93268 -388.93268 4.8766694e-09 5.0098071e-09 2.3297551e-09 7.2904459e-09 -388.93268 0 Loop time of 0.755063 on 1 procs for 1202 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 = -388.932241958 -388.932676211 -388.932676211 Force two-norm initial, final = 0.323545 1.09959e-11 Force max component initial, final = 0.224933 8.67898e-12 Final line search alpha, max atom move = 1 8.67898e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62579 | 0.62579 | 0.62579 | 0.0 | 82.88 Neigh | 0.023027 | 0.023027 | 0.023027 | 0.0 | 3.05 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.39 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.15 Other | | 0.07929 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 380854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380854 -388.95689 -388.95689 -121.66837 -128.07567 -20.12457 -216.80486 -388.95689 0 380900 -388.9575 -388.9575 0.46180338 3.0770727 2.202139 -3.8938016 -388.9575 0 381000 -388.95753 -388.95753 0.36290044 0.85664901 -0.03350187 0.26555419 -388.95753 0 381098 -388.95753 -388.95753 -0.082811774 -0.073819351 -0.091618438 -0.082997535 -388.95753 0 Loop time of 0.170556 on 1 procs for 244 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 = -388.956889224 -388.95752615 -388.95752615 Force two-norm initial, final = 0.310494 0.000197105 Force max component initial, final = 0.258065 0.000109023 Final line search alpha, max atom move = 1 0.000109023 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13256 | 0.13256 | 0.13256 | 0.0 | 77.72 Neigh | 0.014521 | 0.014521 | 0.014521 | 0.0 | 8.51 Comm | 0.0062606 | 0.0062606 | 0.0062606 | 0.0 | 3.67 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.02 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.13 Other | | 0.01696 | | | 9.94 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 381098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381098 -388.99354 -388.99354 -67.551672 20.203821 -14.354252 -208.50458 -388.99354 0 381100 -388.99358 -388.99358 -30.314266 -46.833062 -41.367061 -2.7426748 -388.99358 0 381200 -388.9942 -388.9942 19.960189 17.012099 29.992616 12.875853 -388.9942 0 381300 -388.99421 -388.99421 -0.18300361 -0.19324434 -0.06939972 -0.28636678 -388.99421 0 381400 -388.99421 -388.99421 -0.23356455 -0.24058572 -0.32782673 -0.1322812 -388.99421 0 381500 -388.99421 -388.99421 0.0054867285 -0.010479241 -0.012689215 0.039628641 -388.99421 0 381548 -388.99421 -388.99421 0.066063433 0.081337107 0.13230083 -0.015447635 -388.99421 0 Loop time of 0.269366 on 1 procs for 450 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 = -388.993540601 -388.994205513 -388.994205513 Force two-norm initial, final = 0.263686 0.000188002 Force max component initial, final = 0.248137 0.000157424 Final line search alpha, max atom move = 1 0.000157424 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22129 | 0.22129 | 0.22129 | 0.0 | 82.15 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 4.22 Comm | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 3.41 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.14 Other | | 0.02704 | | | 10.04 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 381548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381548 -389.03861 -389.03861 -122.22318 -37.857831 -48.644841 -280.16688 -389.03861 0 381600 -389.03984 -389.03984 0.048206364 -0.32865303 -0.30189331 0.77516543 -389.03984 0 381700 -389.03987 -389.03987 -0.88681249 -0.024682314 -0.18969328 -2.4460619 -389.03987 0 381800 -389.03987 -389.03987 -1.1967152 -1.4757587 -2.0657204 -0.048666611 -389.03987 0 381900 -389.03987 -389.03987 -0.27914329 0.39077318 -0.7012029 -0.52700013 -389.03987 0 382000 -389.03987 -389.03987 -0.21875687 -0.21104983 -0.23473328 -0.2104875 -389.03987 0 382065 -389.03987 -389.03987 0.0024956219 -0.040680911 0.027076811 0.021090966 -389.03987 0 Loop time of 0.343526 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038608495 -389.039870019 -389.039870019 Force two-norm initial, final = 0.360575 6.3789e-05 Force max component initial, final = 0.333381 4.83986e-05 Final line search alpha, max atom move = 1 4.83986e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27155 | 0.27155 | 0.27155 | 0.0 | 79.05 Neigh | 0.024764 | 0.024764 | 0.024764 | 0.0 | 7.21 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 3.59 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.14 Other | | 0.03431 | | | 9.99 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 382065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382065 -389.09504 -389.09504 -200.42254 -157.69917 -83.334493 -360.23397 -389.09504 0 382100 -389.09707 -389.09707 -4.7336362 3.0758382 -12.494617 -4.7821301 -389.09707 0 382200 -389.09717 -389.09717 -2.0906318 0.71174207 -5.3653581 -1.6182793 -389.09717 0 382300 -389.09717 -389.09717 0.19995384 -0.19347799 0.54947209 0.24386741 -389.09717 0 382400 -389.09717 -389.09717 0.0031940553 0.040884902 -0.039439165 0.0081364281 -389.09717 0 382500 -389.09717 -389.09717 6.7649385e-06 -9.7670756e-05 0.00014525033 -2.7284757e-05 -389.09717 0 382600 -389.09717 -389.09717 1.6670819e-07 2.339742e-07 8.6221448e-07 -5.9606411e-07 -389.09717 0 382673 -389.09717 -389.09717 2.1784624e-08 2.2002722e-08 2.3187227e-08 2.0163925e-08 -389.09717 0 Loop time of 0.394335 on 1 procs for 608 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 = -389.095039393 -389.097169916 -389.097169916 Force two-norm initial, final = 0.502008 5.67541e-11 Force max component initial, final = 0.428569 2.7576e-11 Final line search alpha, max atom move = 1 2.7576e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32011 | 0.32011 | 0.32011 | 0.0 | 81.18 Neigh | 0.019615 | 0.019615 | 0.019615 | 0.0 | 4.97 Comm | 0.013502 | 0.013502 | 0.013502 | 0.0 | 3.42 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.14 Other | | 0.04044 | | | 10.25 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 382673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382673 -389.16026 -389.16026 -194.29753 -119.09644 -85.489506 -378.30666 -389.16026 0 382700 -389.16262 -389.16262 -2.9608011 -28.715825 7.0634743 12.769948 -389.16262 0 382800 -389.16276 -389.16276 0.35250895 -0.98927803 1.3648543 0.68195063 -389.16276 0 382900 -389.16276 -389.16276 0.15659477 0.8520047 0.2288198 -0.61104018 -389.16276 0 383000 -389.16276 -389.16276 -0.012469795 -0.010972655 -0.012157463 -0.014279266 -389.16276 0 383100 -389.16276 -389.16276 -0.00010042504 0.00041538488 0.0016624635 -0.0023791235 -389.16276 0 383180 -389.16276 -389.16276 -6.3946441e-06 -3.8423391e-05 -7.6514037e-06 2.6890862e-05 -389.16276 0 Loop time of 0.345186 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.160257677 -389.162757439 -389.162757439 Force two-norm initial, final = 0.511117 7.12649e-08 Force max component initial, final = 0.449934 4.56869e-08 Final line search alpha, max atom move = 1 4.56869e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27275 | 0.27275 | 0.27275 | 0.0 | 79.02 Neigh | 0.024742 | 0.024742 | 0.024742 | 0.0 | 7.17 Comm | 0.01237 | 0.01237 | 0.01237 | 0.0 | 3.58 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.14 Other | | 0.03475 | | | 10.07 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 383180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383180 -389.22969 -389.22969 -304.59234 -155.02911 -96.678248 -662.06967 -389.22969 0 383200 -389.23411 -389.23411 280.50535 256.68846 323.93765 260.88994 -389.23411 0 383300 -389.23495 -389.23495 5.1588075 11.53301 -4.2279196 8.171332 -389.23495 0 383400 -389.23499 -389.23499 0.64528242 0.49131902 0.77204656 0.67248169 -389.23499 0 383500 -389.23499 -389.23499 0.24158422 0.36604728 0.24400001 0.11470537 -389.23499 0 383600 -389.23499 -389.23499 0.0017761908 0.0074111103 -0.0085394008 0.006456863 -389.23499 0 383699 -389.23499 -389.23499 4.393645e-05 0.00014200903 -0.00017583451 0.00016563484 -389.23499 0 Loop time of 0.340617 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 = -389.229685342 -389.234992712 -389.234992712 Force two-norm initial, final = 0.841017 7.07584e-07 Force max component initial, final = 0.787194 2.08925e-07 Final line search alpha, max atom move = 1 2.08925e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26316 | 0.26316 | 0.26316 | 0.0 | 77.26 Neigh | 0.031591 | 0.031591 | 0.031591 | 0.0 | 9.27 Comm | 0.012434 | 0.012434 | 0.012434 | 0.0 | 3.65 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.14 Other | | 0.03287 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 383699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383699 -389.305 -389.305 -250.4289 -98.190304 -77.105627 -575.99076 -389.305 0 383700 -389.30516 -389.30516 128.55713 217.43333 228.69009 -60.452037 -389.30516 0 383800 -389.30911 -389.30911 -8.9484354 -12.288561 -5.8065702 -8.7501753 -389.30911 0 383900 -389.30914 -389.30914 1.1823993 1.0416802 2.6040773 -0.098559614 -389.30914 0 384000 -389.30914 -389.30914 0.071434427 0.85187063 0.13355818 -0.77112552 -389.30914 0 384100 -389.30914 -389.30914 -0.060016577 0.38443697 -0.43777922 -0.12670748 -389.30914 0 384200 -389.30914 -389.30914 0.061020497 0.098896712 0.024089333 0.060075445 -389.30914 0 384300 -389.30914 -389.30914 0.01592514 0.027258813 0.0082874853 0.012229121 -389.30914 0 384400 -389.30914 -389.30914 0.0017204668 -0.00584728 0.0024243223 0.0085843581 -389.30914 0 384500 -389.30914 -389.30914 0.00064576611 0.00069025705 0.00072432438 0.00052271691 -389.30914 0 384600 -389.30914 -389.30914 7.8042163e-07 8.427383e-07 7.3354795e-07 7.6497864e-07 -389.30914 0 384686 -389.30914 -389.30914 -9.2153944e-10 -5.5358024e-10 -6.5295808e-09 4.3185427e-09 -389.30914 0 Loop time of 0.648866 on 1 procs for 987 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 = -389.305002657 -389.309141746 -389.309141746 Force two-norm initial, final = 0.727245 1.60968e-11 Force max component initial, final = 0.684478 7.75581e-12 Final line search alpha, max atom move = 1 7.75581e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52753 | 0.52753 | 0.52753 | 0.0 | 81.30 Neigh | 0.030761 | 0.030761 | 0.030761 | 0.0 | 4.74 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 3.55 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.15 Other | | 0.06635 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 96 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 : 384686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384686 -389.37114 -389.37114 -171.95609 -63.816211 -34.942225 -417.10985 -389.37114 0 384700 -389.37331 -389.37331 34.485187 29.922275 31.91534 41.617947 -389.37331 0 384800 -389.37372 -389.37372 -13.535487 -21.060175 -7.0585773 -12.487707 -389.37372 0 384900 -389.37372 -389.37372 0.020858961 -0.25144 0.058550744 0.25546614 -389.37372 0 385000 -389.37372 -389.37372 0.13611349 0.32123268 0.14976902 -0.062661218 -389.37372 0 385100 -389.37372 -389.37372 -0.0079427547 -0.17803644 -0.050000317 0.20420849 -389.37372 0 385200 -389.37372 -389.37372 0.04419121 0.048745844 0.04525071 0.038577077 -389.37372 0 385300 -389.37372 -389.37372 -0.0091582663 0.011672676 -0.0055195654 -0.033627909 -389.37372 0 385375 -389.37372 -389.37372 -0.0061294425 0.0074651654 -0.0034579283 -0.022395565 -389.37372 0 Loop time of 0.462094 on 1 procs for 689 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371144193 -389.373722578 -389.373722578 Force two-norm initial, final = 0.529473 4.44141e-05 Force max component initial, final = 0.495475 2.66067e-05 Final line search alpha, max atom move = 1 2.66067e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37933 | 0.37933 | 0.37933 | 0.0 | 82.09 Neigh | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.85 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 3.42 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.15 Other | | 0.04838 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 385375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385375 -389.41788 -389.41788 -88.720392 -58.185522 17.259403 -225.23506 -389.41788 0 385400 -389.419 -389.419 13.807372 14.258903 13.971756 13.191459 -389.419 0 385500 -389.41908 -389.41908 -0.14359387 -0.29095905 1.1999524 -1.3397749 -389.41908 0 385600 -389.41908 -389.41908 0.30706742 0.31982929 0.19863779 0.40273518 -389.41908 0 385700 -389.41908 -389.41908 0.11561815 0.1755501 0.11427226 0.057032085 -389.41908 0 385755 -389.41908 -389.41908 0.042519139 0.039502861 0.053581054 0.0344735 -389.41908 0 Loop time of 0.260777 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417878126 -389.419078569 -389.419078569 Force two-norm initial, final = 0.302049 0.000133845 Force max component initial, final = 0.267481 6.36183e-05 Final line search alpha, max atom move = 1 6.36183e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21019 | 0.21019 | 0.21019 | 0.0 | 80.60 Neigh | 0.014727 | 0.014727 | 0.014727 | 0.0 | 5.65 Comm | 0.009053 | 0.009053 | 0.009053 | 0.0 | 3.47 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.14 Other | | 0.02639 | | | 10.12 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 385755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385755 -389.43837 -389.43837 13.759602 -8.0187386 80.322135 -31.024592 -389.43837 0 385800 -389.43858 -389.43858 -0.080207513 -5.5146657 4.3841994 0.88984376 -389.43858 0 385900 -389.43859 -389.43859 -0.53171824 -0.57333429 -0.72921847 -0.29260196 -389.43859 0 386000 -389.43859 -389.43859 -0.35318821 -0.3464109 -0.2640788 -0.44907494 -389.43859 0 386100 -389.43859 -389.43859 -0.71263245 -0.66395955 -0.65258459 -0.82135322 -389.43859 0 386200 -389.43859 -389.43859 0.074606081 0.18193544 -0.0041317531 0.046014559 -389.43859 0 386300 -389.43859 -389.43859 0.042359324 0.048222956 -0.033558804 0.11241382 -389.43859 0 386400 -389.43859 -389.43859 0.06133257 0.10903147 0.064945587 0.010020654 -389.43859 0 386500 -389.43859 -389.43859 0.041308209 0.042532916 0.051704377 0.029687333 -389.43859 0 386600 -389.43859 -389.43859 -4.7247316e-06 2.7830455e-05 -3.9272124e-06 -3.8077438e-05 -389.43859 0 386700 -389.43859 -389.43859 -2.8806368e-06 -3.4449699e-06 -7.1110344e-06 1.9140938e-06 -389.43859 0 386800 -389.43859 -389.43859 2.3555855e-08 -6.6534563e-07 -3.4339453e-07 1.0794077e-06 -389.43859 0 386900 -389.43859 -389.43859 6.7336978e-09 -4.7954723e-08 1.252495e-08 5.5630866e-08 -389.43859 0 386982 -389.43859 -389.43859 4.1239075e-09 9.170333e-09 -8.3259245e-09 1.1527314e-08 -389.43859 0 Loop time of 0.837123 on 1 procs for 1227 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 = -389.438367176 -389.438588811 -389.438588811 Force two-norm initial, final = 0.1156 2.75214e-11 Force max component initial, final = 0.0953735 1.36884e-11 Final line search alpha, max atom move = 1 1.36884e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70137 | 0.70137 | 0.70137 | 0.0 | 83.78 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 2.02 Comm | 0.027762 | 0.027762 | 0.027762 | 0.0 | 3.32 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.03 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.14 Other | | 0.08967 | | | 10.71 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386982 -389.43153 -389.43153 47.202416 45.281938 96.531425 -0.20611542 -389.43153 0 387000 -389.43173 -389.43173 0.2597647 -0.099920356 1.1849598 -0.30574537 -389.43173 0 387100 -389.43173 -389.43173 -0.00012143339 -0.00016226419 -0.00022550889 2.3472907e-05 -389.43173 0 387200 -389.43173 -389.43173 -4.2022897e-05 -2.9706553e-05 -4.4172668e-05 -5.2189469e-05 -389.43173 0 387300 -389.43173 -389.43173 -5.1664499e-08 -5.7078946e-08 -5.301413e-08 -4.4900419e-08 -389.43173 0 387400 -389.43173 -389.43173 1.5867808e-09 -1.4506612e-09 5.1282684e-09 1.0827351e-09 -389.43173 0 387456 -389.43173 -389.43173 -9.7663077e-11 5.5013604e-10 2.2853598e-10 -1.0716613e-09 -389.43173 0 Loop time of 0.319457 on 1 procs for 474 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 = -389.431533542 -389.431733406 -389.431733406 Force two-norm initial, final = 0.139502 2.77341e-12 Force max component initial, final = 0.114616 1.27258e-12 Final line search alpha, max atom move = 1 1.27258e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26819 | 0.26819 | 0.26819 | 0.0 | 83.95 Neigh | 0.005471 | 0.005471 | 0.005471 | 0.0 | 1.71 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 3.30 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.15 Other | | 0.03468 | | | 10.86 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 387456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387456 -389.39105 -389.39105 118.84126 82.939311 69.128465 204.45599 -389.39105 0 387500 -389.39247 -389.39247 -4.0377779 -1.6724905 -6.8108593 -3.6299839 -389.39247 0 387600 -389.39248 -389.39248 -2.5438362 -2.0174663 -0.55212581 -5.0619165 -389.39248 0 387700 -389.39248 -389.39248 -2.6075974 -2.777485 -0.79511239 -4.2501948 -389.39248 0 387800 -389.39248 -389.39248 -1.4988197 -2.3907565 -1.6450609 -0.46064161 -389.39248 0 387900 -389.39249 -389.39249 -0.21822459 -0.2075006 -0.24765546 -0.19951771 -389.39249 0 388000 -389.39249 -389.39249 -0.12549871 0.012359968 -0.20040316 -0.18845294 -389.39249 0 388100 -389.39249 -389.39249 -0.092066667 -0.019264898 -0.12711478 -0.12982032 -389.39249 0 388200 -389.39249 -389.39249 0.0024750578 0.003737961 0.0030178534 0.00066935901 -389.39249 0 388241 -389.39249 -389.39249 -0.00089431222 -0.0016639951 -0.00069029858 -0.00032864299 -389.39249 0 Loop time of 0.512452 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39105171 -389.392485282 -389.392485282 Force two-norm initial, final = 0.315356 2.39966e-06 Force max component initial, final = 0.242773 1.97618e-06 Final line search alpha, max atom move = 1 1.97618e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42614 | 0.42614 | 0.42614 | 0.0 | 83.16 Neigh | 0.014002 | 0.014002 | 0.014002 | 0.0 | 2.73 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 3.32 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.15 Other | | 0.05437 | | | 10.61 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 388241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388241 -389.31979 -389.31979 229.78932 171.261 65.373966 452.733 -389.31979 0 388300 -389.32327 -389.32327 -4.105008 7.3802374 -8.2781138 -11.417148 -389.32327 0 388400 -389.3233 -389.3233 -0.74335289 0.12735338 -1.3409673 -1.0164448 -389.3233 0 388500 -389.3233 -389.3233 -0.77269808 -0.96228798 -1.478682 0.12287574 -389.3233 0 388600 -389.3233 -389.3233 -0.20629084 -0.37144751 -0.69365738 0.44623238 -389.3233 0 388700 -389.3233 -389.3233 -0.51589571 -0.8334695 -0.086835798 -0.62738182 -389.3233 0 388800 -389.3233 -389.3233 -0.16376222 -0.30201954 -0.070819667 -0.11844744 -389.3233 0 388900 -389.3233 -389.3233 -0.063700804 0.033696862 -0.061977097 -0.16282218 -389.3233 0 389000 -389.3233 -389.3233 -3.2955279e-05 -0.00057172303 0.00020820755 0.00026464965 -389.3233 0 389100 -389.3233 -389.3233 -0.00020589689 -0.0010675934 0.0005903551 -0.00014045239 -389.3233 0 389200 -389.3233 -389.3233 1.4100575e-05 1.4262363e-05 1.8307994e-05 9.7313686e-06 -389.3233 0 389252 -389.3233 -389.3233 1.4597976e-06 -1.7121218e-06 7.872484e-06 -1.7809694e-06 -389.3233 0 Loop time of 0.645678 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319788238 -389.323302779 -389.323302779 Force two-norm initial, final = 0.626319 9.83956e-09 Force max component initial, final = 0.537652 9.3516e-09 Final line search alpha, max atom move = 1 9.3516e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54342 | 0.54342 | 0.54342 | 0.0 | 84.16 Neigh | 0.012713 | 0.012713 | 0.012713 | 0.0 | 1.97 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 3.27 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.15 Other | | 0.06726 | | | 10.42 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 389252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389252 -389.22533 -389.22533 284.33718 154.76479 85.29812 612.94864 -389.22533 0 389300 -389.23056 -389.23056 -13.233815 -55.159187 -3.1443061 18.602047 -389.23056 0 389400 -389.23071 -389.23071 -0.19370652 -0.20827594 -0.33635072 -0.036492891 -389.23071 0 389500 -389.23071 -389.23071 0.025649419 0.03105041 -0.13760191 0.18349976 -389.23071 0 389600 -389.23071 -389.23071 0.00052367314 0.0065028818 -0.02841835 0.023486487 -389.23071 0 389700 -389.23071 -389.23071 -6.3182895e-05 -0.0011185039 0.00015449482 0.0007744604 -389.23071 0 389800 -389.23071 -389.23071 -1.6406205e-06 8.3491979e-08 -1.740604e-06 -3.2647494e-06 -389.23071 0 389900 -389.23071 -389.23071 9.0928998e-10 7.2359262e-08 -7.0301883e-08 6.7049079e-10 -389.23071 0 389992 -389.23071 -389.23071 -3.6258659e-09 -4.3811756e-09 4.2219179e-11 -6.5386414e-09 -389.23071 0 Loop time of 0.497399 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22532641 -389.230713387 -389.230713387 Force two-norm initial, final = 0.809395 1.48514e-11 Force max component initial, final = 0.728104 7.76642e-12 Final line search alpha, max atom move = 1 7.76642e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 81.26 Neigh | 0.023479 | 0.023479 | 0.023479 | 0.0 | 4.72 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 3.45 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.14 Other | | 0.05177 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 389992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389992 -389.11925 -389.11925 247.86859 43.908329 22.12043 677.577 -389.11925 0 390000 -389.12382 -389.12382 -14.793763 -1.7427794 1.8615402 -44.500049 -389.12382 0 390100 -389.12542 -389.12542 0.12486959 6.9084428 -7.839793 1.3059589 -389.12542 0 390200 -389.12544 -389.12544 -0.031630858 0.28546873 -0.22357964 -0.15678167 -389.12544 0 390300 -389.12544 -389.12544 -0.073054148 0.17787101 -0.13550453 -0.26152893 -389.12544 0 390355 -389.12544 -389.12544 0.017229859 0.013379782 0.019138661 0.019171135 -389.12544 0 Loop time of 0.250122 on 1 procs for 363 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119247672 -389.125436136 -389.125436136 Force two-norm initial, final = 0.858667 4.46832e-05 Force max component initial, final = 0.805151 2.27759e-05 Final line search alpha, max atom move = 1 2.27759e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18828 | 0.18828 | 0.18828 | 0.0 | 75.27 Neigh | 0.028524 | 0.028524 | 0.028524 | 0.0 | 11.40 Comm | 0.0092814 | 0.0092814 | 0.0092814 | 0.0 | 3.71 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.14 Other | | 0.02363 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 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 : 390355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390355 -389.01197 -389.01197 287.1058 81.797232 51.818178 727.70198 -389.01197 0 390400 -389.01846 -389.01846 -33.044893 -2.2798116 -97.422202 0.56733454 -389.01846 0 390500 -389.01879 -389.01879 1.8506339 9.6789011 -4.206978 0.079978549 -389.01879 0 390600 -389.0188 -389.0188 -0.2535184 -0.34638446 0.10539757 -0.51956832 -389.0188 0 390700 -389.0188 -389.0188 -0.84267053 -0.93902716 -0.0013330664 -1.5876514 -389.0188 0 390800 -389.0188 -389.0188 -0.0256365 -0.14566194 0.016402467 0.052349969 -389.0188 0 390900 -389.0188 -389.0188 -0.057187054 -0.073602252 -0.032719324 -0.065239586 -389.0188 0 390935 -389.0188 -389.0188 0.0014538559 -0.00033032123 0.0035428929 0.0011489959 -389.0188 0 Loop time of 0.396823 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 = -389.011965449 -389.018802234 -389.018802234 Force two-norm initial, final = 0.920115 7.07252e-06 Force max component initial, final = 0.865028 4.21382e-06 Final line search alpha, max atom move = 1 4.21382e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31291 | 0.31291 | 0.31291 | 0.0 | 78.85 Neigh | 0.029169 | 0.029169 | 0.029169 | 0.0 | 7.35 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 3.56 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.14 Other | | 0.0399 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 390935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390935 -388.91377 -388.91377 367.14952 216.41386 105.97537 779.05934 -388.91377 0 391000 -388.92137 -388.92137 29.64061 -28.645515 67.786198 49.781147 -388.92137 0 391100 -388.92185 -388.92185 -8.6149453 -7.6264745 -9.8432121 -8.3751494 -388.92185 0 391200 -388.92186 -388.92186 0.69089121 1.2627332 -1.6248215 2.4347619 -388.92186 0 391300 -388.92186 -388.92186 -0.16634593 -0.16694726 -0.17387656 -0.15821397 -388.92186 0 391400 -388.92186 -388.92186 -0.00045096938 -0.00033876163 0.0023172497 -0.0033313962 -388.92186 0 391500 -388.92186 -388.92186 -4.6708352e-06 2.9604469e-05 1.0559015e-05 -5.4175989e-05 -388.92186 0 391532 -388.92186 -388.92186 -3.9655121e-05 -3.3823239e-05 -4.589435e-05 -3.9247775e-05 -388.92186 0 Loop time of 0.444763 on 1 procs for 597 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 = -388.913769921 -388.921857121 -388.921857121 Force two-norm initial, final = 1.01186 1.34259e-07 Force max component initial, final = 0.926523 5.46277e-08 Final line search alpha, max atom move = 1 5.46277e-08 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35583 | 0.35583 | 0.35583 | 0.0 | 80.01 Neigh | 0.02879 | 0.02879 | 0.02879 | 0.0 | 6.47 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 3.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.14 Other | | 0.04424 | | | 9.95 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 391532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391532 -388.8369 -388.8369 396.13355 280.0707 133.82133 774.5086 -388.8369 0 391600 -388.84559 -388.84559 31.958128 52.372416 53.904614 -10.402645 -388.84559 0 391700 -388.84594 -388.84594 -8.2804196 -8.8542846 -9.8061776 -6.1807966 -388.84594 0 391800 -388.84596 -388.84596 0.050486675 0.03323929 -0.011118423 0.12933916 -388.84596 0 391900 -388.84597 -388.84597 -0.0028304131 -0.0024793 -0.0020623515 -0.0039495879 -388.84597 0 391945 -388.84597 -388.84597 0.0023732607 0.010031368 -0.010450465 0.0075388787 -388.84597 0 Loop time of 0.326184 on 1 procs for 413 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 = -388.836896839 -388.845965845 -388.845965845 Force two-norm initial, final = 1.02751 2.04631e-05 Force max component initial, final = 0.921778 1.24512e-05 Final line search alpha, max atom move = 1 1.24512e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23586 | 0.23586 | 0.23586 | 0.0 | 72.31 Neigh | 0.04632 | 0.04632 | 0.04632 | 0.0 | 14.20 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 3.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.13 Other | | 0.03073 | | | 9.42 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391945 -388.78186 -388.78186 218.36484 136.69743 59.453668 458.94342 -388.78186 0 392000 -388.78553 -388.78553 55.323166 60.686906 31.204451 74.078141 -388.78553 0 392100 -388.78567 -388.78567 0.093029739 0.83208913 -0.50379944 -0.049200473 -388.78567 0 392200 -388.78568 -388.78568 -1.2261881 -1.1760918 -1.9288215 -0.5736511 -388.78568 0 392300 -388.78568 -388.78568 0.00051504947 0.00093665257 0.00014841996 0.00046007588 -388.78568 0 392400 -388.78568 -388.78568 9.4686157e-05 0.00017415282 0.00015279371 -4.2888065e-05 -388.78568 0 392500 -388.78568 -388.78568 9.6630211e-06 -6.9641814e-06 -4.2787685e-05 7.874093e-05 -388.78568 0 392600 -388.78568 -388.78568 1.0498686e-07 8.4285698e-07 2.5208494e-07 -7.7998133e-07 -388.78568 0 392700 -388.78568 -388.78568 2.2351775e-08 2.1829179e-08 2.207472e-08 2.3151424e-08 -388.78568 0 392800 -388.78568 -388.78568 -8.8722942e-09 -8.6651469e-09 -3.4385508e-09 -1.4513185e-08 -388.78568 0 392841 -388.78568 -388.78568 4.9982081e-09 1.956196e-09 5.1075099e-09 7.9309184e-09 -388.78568 0 Loop time of 0.571842 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781860088 -388.785679746 -388.785679746 Force two-norm initial, final = 0.604321 1.48056e-11 Force max component initial, final = 0.546713 9.44695e-12 Final line search alpha, max atom move = 1 9.44695e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45868 | 0.45868 | 0.45868 | 0.0 | 80.21 Neigh | 0.035937 | 0.035937 | 0.035937 | 0.0 | 6.28 Comm | 0.019858 | 0.019858 | 0.019858 | 0.0 | 3.47 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.14 Other | | 0.05638 | | | 9.86 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 115 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 : 392841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392841 -388.73452 -388.73452 195.95841 155.30359 62.106761 370.46489 -388.73452 0 392900 -388.73729 -388.73729 -16.2187 -37.902924 36.099584 -46.852759 -388.73729 0 393000 -388.73751 -388.73751 -0.47739607 1.3134893 1.0140374 -3.759715 -388.73751 0 393100 -388.73752 -388.73752 0.018537074 0.091921593 -0.0041115345 -0.032198838 -388.73752 0 393200 -388.73752 -388.73752 0.085058491 0.084950693 0.096177421 0.074047359 -388.73752 0 393300 -388.73752 -388.73752 -0.0016249644 -0.034804501 -0.022405289 0.052334897 -388.73752 0 393400 -388.73752 -388.73752 -0.0041355684 -0.020363641 0.007295304 0.0006616322 -388.73752 0 393500 -388.73752 -388.73752 0.0020045488 0.063382432 -0.038843856 -0.018524929 -388.73752 0 393600 -388.73752 -388.73752 0.00020381979 0.00014203519 0.00017254806 0.00029687612 -388.73752 0 393700 -388.73752 -388.73752 -3.1555172e-07 -2.9784042e-07 -3.4244442e-07 -3.0637032e-07 -388.73752 0 393800 -388.73752 -388.73752 4.7877373e-09 -7.7768239e-10 2.5317003e-08 -1.0176109e-08 -388.73752 0 393900 -388.73752 -388.73752 -1.6839928e-09 3.1760523e-09 -1.4102382e-08 5.8743514e-09 -388.73752 0 393902 -388.73752 -388.73752 1.2835935e-10 9.2972241e-10 6.413147e-10 -1.1859591e-09 -388.73752 0 Loop time of 0.707915 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734518765 -388.737516541 -388.737516541 Force two-norm initial, final = 0.508426 3.23036e-12 Force max component initial, final = 0.441513 1.41335e-12 Final line search alpha, max atom move = 1 1.41335e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57052 | 0.57052 | 0.57052 | 0.0 | 80.59 Neigh | 0.038731 | 0.038731 | 0.038731 | 0.0 | 5.47 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 3.50 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.15 Other | | 0.07266 | | | 10.26 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393902 -388.7017 -388.7017 217.7224 272.07099 69.372808 311.72341 -388.7017 0 394000 -388.70429 -388.70429 7.7518617 12.194081 -0.69088605 11.75239 -388.70429 0 394100 -388.70438 -388.70438 4.402118 6.4953557 3.3492523 3.361746 -388.70438 0 394200 -388.70438 -388.70438 -0.2065283 -0.14450775 -0.30186567 -0.17321149 -388.70438 0 394300 -388.70438 -388.70438 0.091918766 0.86938089 -0.43887106 -0.15475353 -388.70438 0 394400 -388.70438 -388.70438 -0.00084768035 -0.00044778027 0.00011960552 -0.0022148663 -388.70438 0 394420 -388.70438 -388.70438 -0.0005236989 0.011158559 -0.010836314 -0.0018933414 -388.70438 0 Loop time of 0.364125 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.701700851 -388.704380167 -388.704380167 Force two-norm initial, final = 0.516811 1.88016e-05 Force max component initial, final = 0.371674 1.33087e-05 Final line search alpha, max atom move = 1 1.33087e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28294 | 0.28294 | 0.28294 | 0.0 | 77.70 Neigh | 0.031707 | 0.031707 | 0.031707 | 0.0 | 8.71 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 3.58 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.13 Other | | 0.03586 | | | 9.85 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 394420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394420 -388.6864 -388.6864 202.17424 352.60152 50.170783 203.75042 -388.6864 0 394500 -388.68805 -388.68805 -0.62245646 18.408756 -0.24240361 -20.033722 -388.68805 0 394600 -388.68811 -388.68811 -1.814171 -3.7182283 -1.6778999 -0.046385016 -388.68811 0 394700 -388.68811 -388.68811 -1.2560869 -2.2592201 -0.7817212 -0.7273195 -388.68811 0 394800 -388.68811 -388.68811 -0.0010598833 -0.00038906706 -0.0030575872 0.00026700427 -388.68811 0 394900 -388.68811 -388.68811 0.0094084265 -0.018624823 0.031436578 0.015413524 -388.68811 0 394961 -388.68811 -388.68811 0.001244625 0.0011644259 0.0015605037 0.0010089453 -388.68811 0 Loop time of 0.339869 on 1 procs for 541 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 = -388.686396993 -388.688112873 -388.688112873 Force two-norm initial, final = 0.497417 2.71015e-06 Force max component initial, final = 0.420643 1.86302e-06 Final line search alpha, max atom move = 1 1.86302e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27249 | 0.27249 | 0.27249 | 0.0 | 80.18 Neigh | 0.020746 | 0.020746 | 0.020746 | 0.0 | 6.10 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 3.60 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.14 Other | | 0.03384 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 394961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394961 -388.68239 -388.68239 20.12384 34.490374 5.9913744 19.889773 -388.68239 0 395000 -388.68245 -388.68245 -2.2656651 -2.746244 -2.0837201 -1.9670313 -388.68245 0 395100 -388.68246 -388.68246 -0.13343481 -0.15973414 -0.1255099 -0.11506039 -388.68246 0 395200 -388.68246 -388.68246 -0.28224045 -0.33074164 -0.62083399 0.10485428 -388.68246 0 395300 -388.68246 -388.68246 -0.2486058 -0.20160374 -0.11727832 -0.42693534 -388.68246 0 395400 -388.68246 -388.68246 0.0030645992 0.0036467751 0.0016172855 0.003929737 -388.68246 0 395500 -388.68246 -388.68246 0.005232746 0.0053960089 0.0053137576 0.0049884715 -388.68246 0 395598 -388.68246 -388.68246 -2.5143324e-05 -2.6680802e-05 -2.5716883e-05 -2.3032287e-05 -388.68246 0 Loop time of 0.365536 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682388397 -388.682458129 -388.682458129 Force two-norm initial, final = 0.0517164 5.94748e-08 Force max component initial, final = 0.0411683 3.1849e-08 Final line search alpha, max atom move = 1 3.1849e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30939 | 0.30939 | 0.30939 | 0.0 | 84.64 Neigh | 0.0046318 | 0.0046318 | 0.0046318 | 0.0 | 1.27 Comm | 0.012199 | 0.012199 | 0.012199 | 0.0 | 3.34 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.15 Other | | 0.03867 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 395598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395598 -388.68433 -388.68433 -51.897123 -27.354014 -46.513062 -81.824293 -388.68433 0 395600 -388.68433 -388.68433 -5.005731 -10.717929 -6.7890705 2.4898062 -388.68433 0 395700 -388.68451 -388.68451 -0.20307955 -0.40842227 -0.14444595 -0.056370417 -388.68451 0 395800 -388.68451 -388.68451 -0.34649618 -0.37009669 -0.24850949 -0.42088236 -388.68451 0 395900 -388.68451 -388.68451 -0.2094778 -0.16526904 -0.31330982 -0.14985453 -388.68451 0 396000 -388.68451 -388.68451 -0.031445996 -0.22618079 0.076919703 0.054923098 -388.68451 0 396100 -388.68451 -388.68451 -0.086596875 -0.066819453 -0.085104095 -0.10786708 -388.68451 0 396200 -388.68451 -388.68451 -0.0047294743 -0.04057969 -0.010308379 0.036699646 -388.68451 0 396236 -388.68451 -388.68451 -0.0019089811 -0.0047100318 -0.0021584745 0.0011415629 -388.68451 0 Loop time of 0.381967 on 1 procs for 638 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 = -388.684327087 -388.684513384 -388.684513384 Force two-norm initial, final = 0.118755 1.46768e-05 Force max component initial, final = 0.0976762 5.62128e-06 Final line search alpha, max atom move = 1 5.62128e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31467 | 0.31467 | 0.31467 | 0.0 | 82.38 Neigh | 0.014928 | 0.014928 | 0.014928 | 0.0 | 3.91 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.14 Other | | 0.03863 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 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 : 396236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396236 -388.69573 -388.69573 -212.01043 -293.3937 -90.703477 -251.93412 -388.69573 0 396300 -388.69781 -388.69781 -17.150656 -11.224254 -8.4052315 -31.822481 -388.69781 0 396400 -388.69796 -388.69796 0.62878112 1.2459847 0.64958066 -0.009222007 -388.69796 0 396500 -388.69796 -388.69796 -0.3005536 -0.6860178 -0.15466803 -0.060974972 -388.69796 0 396600 -388.69796 -388.69796 -0.086148364 -0.10839394 0.13531447 -0.28536562 -388.69796 0 396700 -388.69796 -388.69796 0.0055385079 -0.020191967 -0.020090974 0.056898464 -388.69796 0 396800 -388.69796 -388.69796 -0.00036128583 -0.0010508677 0.0018268199 -0.0018598097 -388.69796 0 396900 -388.69796 -388.69796 -8.6156163e-06 -8.9031301e-06 -1.1827826e-05 -5.1158928e-06 -388.69796 0 397000 -388.69796 -388.69796 1.4389477e-06 2.555217e-06 4.1248181e-06 -2.3631919e-06 -388.69796 0 397100 -388.69796 -388.69796 6.3793535e-06 7.9191215e-06 1.0107855e-05 1.1110838e-06 -388.69796 0 397200 -388.69796 -388.69796 4.4266348e-06 4.3074116e-06 3.9353208e-06 5.0371719e-06 -388.69796 0 397300 -388.69796 -388.69796 4.7861665e-07 9.1793582e-06 1.830825e-06 -9.5743332e-06 -388.69796 0 397400 -388.69796 -388.69796 1.0050756e-07 6.7332949e-08 1.0088315e-07 1.3330657e-07 -388.69796 0 397500 -388.69796 -388.69796 3.6628221e-08 3.1048436e-08 4.2267415e-08 3.6568814e-08 -388.69796 0 397600 -388.69796 -388.69796 1.4060201e-08 3.1451728e-08 4.0950168e-08 -3.0221292e-08 -388.69796 0 397700 -388.69796 -388.69796 3.066878e-09 -1.1237294e-08 1.4220299e-08 6.2176291e-09 -388.69796 0 397798 -388.69796 -388.69796 -6.8622675e-09 -3.4265816e-09 -9.9237919e-09 -7.2364289e-09 -388.69796 0 Loop time of 0.93662 on 1 procs for 1562 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6957273 -388.697959963 -388.697959963 Force two-norm initial, final = 0.481146 1.55728e-11 Force max component initial, final = 0.350168 1.18345e-11 Final line search alpha, max atom move = 1 1.18345e-11 Iterations, force evaluations = 1562 3123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77495 | 0.77495 | 0.77495 | 0.0 | 82.74 Neigh | 0.031263 | 0.031263 | 0.031263 | 0.0 | 3.34 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 3.39 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.15 Other | | 0.09695 | | | 10.35 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 102 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 : 397798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397798 -388.72674 -388.72674 -242.08648 -291.05919 -98.983249 -336.21701 -388.72674 0 397800 -388.72684 -388.72684 -30.654143 -13.17268 -98.777449 19.987699 -388.72684 0 397900 -388.72978 -388.72978 -2.7896981 4.452062 -8.8337973 -3.9873591 -388.72978 0 398000 -388.72981 -388.72981 -1.441149 2.5548529 -6.7949167 -0.083383149 -388.72981 0 398100 -388.72981 -388.72981 -0.91818238 -1.2541847 -2.0252225 0.52486006 -388.72981 0 398200 -388.72981 -388.72981 -0.47630999 -0.69883575 -0.50179115 -0.22830307 -388.72981 0 398300 -388.72981 -388.72981 -0.31929252 -0.33557556 -0.1865528 -0.43574919 -388.72981 0 398400 -388.72981 -388.72981 -0.19631115 -0.25497988 -0.16425655 -0.16969702 -388.72981 0 398500 -388.72981 -388.72981 -0.074453715 -0.070096761 -0.014901164 -0.13836322 -388.72981 0 398600 -388.72981 -388.72981 -0.0060991598 0.025854151 -0.034657215 -0.009494415 -388.72981 0 398700 -388.72981 -388.72981 -0.012894906 0.028814028 -0.0040148892 -0.063483856 -388.72981 0 398767 -388.72981 -388.72981 0.0078170664 0.0085549107 0.01127943 0.0036168591 -388.72981 0 Loop time of 0.606293 on 1 procs for 969 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726738498 -388.729813536 -388.729813536 Force two-norm initial, final = 0.556951 2.28466e-05 Force max component initial, final = 0.40103 1.34438e-05 Final line search alpha, max atom move = 1 1.34438e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50446 | 0.50446 | 0.50446 | 0.0 | 83.20 Neigh | 0.016758 | 0.016758 | 0.016758 | 0.0 | 2.76 Comm | 0.020317 | 0.020317 | 0.020317 | 0.0 | 3.35 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.15 Other | | 0.0637 | | | 10.51 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 398767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398767 -388.77456 -388.77456 -206.16633 -162.07046 -85.683034 -370.74549 -388.77456 0 398800 -388.77736 -388.77736 -159.61979 -299.17867 -45.26641 -134.4143 -388.77736 0 398900 -388.77765 -388.77765 0.80187709 1.2743118 -1.7288961 2.8602155 -388.77765 0 399000 -388.77767 -388.77767 -0.0053263774 -0.033493302 -0.0075792134 0.025093384 -388.77767 0 399100 -388.77767 -388.77767 -0.00061060653 -0.0034337241 -0.00012642974 0.0017283342 -388.77767 0 399200 -388.77767 -388.77767 6.1492301e-06 -4.7042144e-05 -6.6557705e-06 7.2145605e-05 -388.77767 0 399300 -388.77767 -388.77767 1.8339514e-05 1.5286832e-05 2.1707282e-05 1.8024428e-05 -388.77767 0 399400 -388.77767 -388.77767 3.6756007e-07 3.4565492e-07 4.1943949e-07 3.3758579e-07 -388.77767 0 399500 -388.77767 -388.77767 -1.5514912e-08 -1.4407224e-09 -2.0727113e-08 -2.4376901e-08 -388.77767 0 399505 -388.77767 -388.77767 7.5782808e-09 2.8478931e-09 6.70837e-09 1.3178579e-08 -388.77767 0 Loop time of 0.471815 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774557644 -388.7776695 -388.7776695 Force two-norm initial, final = 0.514034 1.85381e-11 Force max component initial, final = 0.44196 1.57106e-11 Final line search alpha, max atom move = 1 1.57106e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38883 | 0.38883 | 0.38883 | 0.0 | 82.41 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.65 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 3.44 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.14 Other | | 0.04868 | | | 10.32 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 399505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399505 -388.83456 -388.83456 -202.09855 -119.69867 -74.0892 -412.50778 -388.83456 0 399600 -388.83806 -388.83806 -8.0136594 -8.0446381 -15.483176 -0.51316447 -388.83806 0 399700 -388.83812 -388.83812 0.6584589 0.47942341 0.89950389 0.5964494 -388.83812 0 399800 -388.83812 -388.83812 0.37451168 0.4619649 0.27632269 0.38524743 -388.83812 0 399900 -388.83812 -388.83812 0.0089211594 0.0030316671 0.018797031 0.0049347796 -388.83812 0 400000 -388.83812 -388.83812 0.00029030957 -0.0015597763 0.0011515427 0.0012791622 -388.83812 0 400100 -388.83812 -388.83812 1.3016681e-05 1.2599365e-05 -5.8226878e-05 8.4677556e-05 -388.83812 0 400200 -388.83812 -388.83812 9.3320705e-08 8.6121054e-08 1.2408642e-07 6.9754637e-08 -388.83812 0 400300 -388.83812 -388.83812 -9.9984727e-09 -1.3936859e-08 -1.031174e-08 -5.7468189e-09 -388.83812 0 400398 -388.83812 -388.83812 3.5753316e-08 2.1652897e-08 4.8462135e-08 3.7144917e-08 -388.83812 0 Loop time of 0.618952 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 = -388.834560498 -388.838116117 -388.838116117 Force two-norm initial, final = 0.546017 7.79538e-11 Force max component initial, final = 0.491523 5.77162e-11 Final line search alpha, max atom move = 1 5.77162e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49605 | 0.49605 | 0.49605 | 0.0 | 80.14 Neigh | 0.035893 | 0.035893 | 0.035893 | 0.0 | 5.80 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 3.52 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.14 Other | | 0.0642 | | | 10.37 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400398 -388.90571 -388.90571 -252.87568 -184.97382 -84.698565 -488.95466 -388.90571 0 400400 -388.90592 -388.90592 -52.253512 -83.765248 -123.77582 50.780537 -388.90592 0 400500 -388.91044 -388.91044 -5.9081774 -7.1109906 -7.2637728 -3.3497688 -388.91044 0 400600 -388.91047 -388.91047 -0.9439355 -3.1365611 0.54141513 -0.23666053 -388.91047 0 400700 -388.91047 -388.91047 -0.53413364 -0.16491613 -0.74117491 -0.69630988 -388.91047 0 400800 -388.91047 -388.91047 -0.072279026 0.057067112 -0.36620851 0.092304317 -388.91047 0 400900 -388.91047 -388.91047 -0.01889048 -0.023257564 -0.016289778 -0.0171241 -388.91047 0 401000 -388.91047 -388.91047 -0.029308632 -0.042880002 -0.019924038 -0.025121857 -388.91047 0 401100 -388.91047 -388.91047 -0.0026748481 -0.0023068148 -0.0027374711 -0.0029802585 -388.91047 0 401200 -388.91047 -388.91047 2.2796694e-06 3.9731735e-06 1.6888684e-05 -1.402285e-05 -388.91047 0 401252 -388.91047 -388.91047 -1.512243e-07 4.9473014e-06 2.7613952e-06 -8.1623695e-06 -388.91047 0 Loop time of 0.562001 on 1 procs for 854 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90571461 -388.910472568 -388.910472568 Force two-norm initial, final = 0.662736 1.21257e-08 Force max component initial, final = 0.582367 9.72142e-09 Final line search alpha, max atom move = 1 9.72142e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44724 | 0.44724 | 0.44724 | 0.0 | 79.58 Neigh | 0.037504 | 0.037504 | 0.037504 | 0.0 | 6.67 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 3.54 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.14 Other | | 0.05642 | | | 10.04 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 117 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 : 401252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401252 -388.99237 -388.99237 -297.00169 -256.03064 -90.236132 -544.73831 -388.99237 0 401300 -388.99777 -388.99777 -9.7952466 -28.443005 1.6261839 -2.5689188 -388.99777 0 401400 -388.99802 -388.99802 -29.594192 -32.949485 -30.187522 -25.64557 -388.99802 0 401500 -388.99803 -388.99803 0.051843061 0.18728801 0.23277549 -0.26453431 -388.99803 0 401600 -388.99803 -388.99803 0.52971836 0.88787812 0.35831899 0.34295796 -388.99803 0 401700 -388.99803 -388.99803 -0.011745459 0.0040153169 -0.024542315 -0.014709378 -388.99803 0 401800 -388.99803 -388.99803 -0.099024666 -0.13304024 -0.058748714 -0.10528505 -388.99803 0 401900 -388.99803 -388.99803 -0.028904055 -0.034011291 -0.029654058 -0.023046815 -388.99803 0 402000 -388.99803 -388.99803 0.0018346558 -0.0017511112 -0.0063500156 0.013605094 -388.99803 0 402069 -388.99803 -388.99803 -0.0011226115 -0.0010177495 -0.00044872709 -0.0019013578 -388.99803 0 Loop time of 0.502422 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 = -388.992374018 -388.998031954 -388.998031954 Force two-norm initial, final = 0.761067 2.7232e-06 Force max component initial, final = 0.64848 2.26337e-06 Final line search alpha, max atom move = 1 2.26337e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40921 | 0.40921 | 0.40921 | 0.0 | 81.45 Neigh | 0.023954 | 0.023954 | 0.023954 | 0.0 | 4.77 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 3.46 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.14 Other | | 0.05106 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 402069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402069 -389.0925 -389.0925 -344.23163 -184.21022 -42.696889 -805.78777 -389.0925 0 402100 -389.10015 -389.10015 -7.5037081 -33.485248 0.0099345484 10.964189 -389.10015 0 402200 -389.10121 -389.10121 -9.2773512 -11.593063 -13.655481 -2.5835097 -389.10121 0 402300 -389.1013 -389.1013 -2.0057431 -3.5231929 -0.86338376 -1.6306526 -389.1013 0 402400 -389.10131 -389.10131 -0.76858779 3.0701862 -6.9476743 1.5717247 -389.10131 0 402500 -389.10131 -389.10131 -0.43896634 -0.6929822 -0.54322429 -0.080692535 -389.10131 0 402600 -389.10131 -389.10131 -0.063846488 -0.062697758 -0.07051175 -0.058329956 -389.10131 0 402700 -389.10131 -389.10131 -0.0021407955 -0.0081784194 0.001236421 0.00051961188 -389.10131 0 402800 -389.10131 -389.10131 -9.2881476e-05 -0.00030362169 0.00029951142 -0.00027453416 -389.10131 0 402900 -389.10131 -389.10131 -1.3591125e-05 -1.3799238e-05 -1.3233357e-05 -1.3740781e-05 -389.10131 0 402930 -389.10131 -389.10131 -4.9420173e-09 -2.0171861e-07 -4.5678713e-07 6.4367969e-07 -389.10131 0 Loop time of 0.549075 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092498054 -389.101312844 -389.101312844 Force two-norm initial, final = 1.01796 1.1422e-09 Force max component initial, final = 0.958689 7.66016e-10 Final line search alpha, max atom move = 1 7.66016e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 79.45 Neigh | 0.03766 | 0.03766 | 0.03766 | 0.0 | 6.86 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 3.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.14 Other | | 0.05464 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402930 -389.20431 -389.20431 -290.68841 -94.238527 -42.76136 -735.06534 -389.20431 0 403000 -389.21139 -389.21139 -0.4759392 0.086910552 2.3337426 -3.8484707 -389.21139 0 403100 -389.21153 -389.21153 -0.064072419 -0.00072178752 -0.18809858 -0.0033968907 -389.21153 0 403200 -389.21153 -389.21153 0.70330108 0.88478107 0.93522356 0.2898986 -389.21153 0 403300 -389.21153 -389.21153 4.7570973e-05 -0.00096791226 0.00064952155 0.00046110363 -389.21153 0 403400 -389.21153 -389.21153 -2.8420343e-05 -3.436119e-05 -2.2475527e-05 -2.8424311e-05 -389.21153 0 403500 -389.21153 -389.21153 -2.973912e-06 7.1984373e-06 -2.5902105e-07 -1.5861152e-05 -389.21153 0 403600 -389.21153 -389.21153 8.3303316e-09 2.3813418e-08 -1.2671603e-08 1.384918e-08 -389.21153 0 403613 -389.21153 -389.21153 7.9430863e-09 -3.1581382e-08 -1.0857565e-07 1.639863e-07 -389.21153 0 Loop time of 0.473209 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20431293 -389.211528372 -389.211528372 Force two-norm initial, final = 0.921745 2.5147e-10 Force max component initial, final = 0.873946 1.95027e-10 Final line search alpha, max atom move = 1 1.95027e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36956 | 0.36956 | 0.36956 | 0.0 | 78.10 Neigh | 0.036486 | 0.036486 | 0.036486 | 0.0 | 7.71 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.14 Other | | 0.04847 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403613 -389.30914 -389.30914 -299.66438 -147.24976 -102.48492 -649.25846 -389.30914 0 403700 -389.31513 -389.31513 -1.1072716 -1.7662437 -1.6221689 0.066597794 -389.31513 0 403800 -389.31518 -389.31518 0.40613206 0.34895652 -0.77643225 1.6458719 -389.31518 0 403900 -389.31518 -389.31518 -0.012389379 0.094153869 -0.002946498 -0.12837551 -389.31518 0 404000 -389.31518 -389.31518 0.005141369 0.011849956 -0.0013775783 0.004951729 -389.31518 0 404100 -389.31518 -389.31518 3.036955e-05 -2.8920502e-05 -2.8471475e-05 0.00014850063 -389.31518 0 404176 -389.31518 -389.31518 5.9673084e-06 4.0960734e-06 3.1298746e-06 1.0675977e-05 -389.31518 0 Loop time of 0.385997 on 1 procs for 563 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309141669 -389.315179246 -389.315179246 Force two-norm initial, final = 0.842974 5.27587e-08 Force max component initial, final = 0.771569 1.44897e-08 Final line search alpha, max atom move = 1 1.44897e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30008 | 0.30008 | 0.30008 | 0.0 | 77.74 Neigh | 0.032337 | 0.032337 | 0.032337 | 0.0 | 8.38 Comm | 0.013915 | 0.013915 | 0.013915 | 0.0 | 3.60 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.14 Other | | 0.03903 | | | 10.11 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 94 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 : 404176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404176 -389.39579 -389.39579 -221.43568 -114.83693 -75.63285 -473.83727 -389.39579 0 404200 -389.39942 -389.39942 110.95841 94.020608 84.155354 154.69928 -389.39942 0 404300 -389.3997 -389.3997 0.53852206 0.63857915 0.41802712 0.55895991 -389.3997 0 404400 -389.39971 -389.39971 0.22147675 0.18936434 0.26954281 0.2055231 -389.39971 0 404500 -389.39971 -389.39971 0.030299205 0.14537777 0.1345927 -0.18907285 -389.39971 0 404600 -389.39971 -389.39971 0.019844379 0.011819436 0.044043989 0.0036697116 -389.39971 0 404700 -389.39971 -389.39971 0.049138528 0.010435599 0.1022994 0.034680587 -389.39971 0 404800 -389.39971 -389.39971 0.044241586 0.022651102 0.049552901 0.060520755 -389.39971 0 404900 -389.39971 -389.39971 0.010978669 0.011172818 0.01289416 0.0088690296 -389.39971 0 405000 -389.39971 -389.39971 0.00012401405 0.00066779226 -0.00021151459 -8.4235507e-05 -389.39971 0 405006 -389.39971 -389.39971 3.4895395e-05 -0.00028640952 0.00043386364 -4.2767932e-05 -389.39971 0 Loop time of 0.591925 on 1 procs for 830 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 = -389.395786654 -389.399708055 -389.399708055 Force two-norm initial, final = 0.625842 8.6753e-07 Force max component initial, final = 0.562874 5.15217e-07 Final line search alpha, max atom move = 1 5.15217e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47681 | 0.47681 | 0.47681 | 0.0 | 80.55 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 5.16 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 3.49 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.15 Other | | 0.06288 | | | 10.62 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 405006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405006 -389.45599 -389.45599 -117.34364 -29.024967 -55.009032 -267.99691 -389.45599 0 405100 -389.45785 -389.45785 -3.3740444 -8.6889224 -1.2533839 -0.1798268 -389.45785 0 405200 -389.45786 -389.45786 -3.815225 -4.6536586 -3.0154905 -3.7765259 -389.45786 0 405300 -389.45786 -389.45786 0.2757292 0.12812069 0.37545209 0.32361481 -389.45786 0 405400 -389.45786 -389.45786 0.040329706 0.028888035 0.042076277 0.050024805 -389.45786 0 405412 -389.45786 -389.45786 0.017281608 0.01884537 0.017079003 0.01592045 -389.45786 0 Loop time of 0.262571 on 1 procs for 406 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 = -389.455990065 -389.457858703 -389.457858703 Force two-norm initial, final = 0.360645 4.32978e-05 Force max component initial, final = 0.318258 2.23724e-05 Final line search alpha, max atom move = 1 2.23724e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20754 | 0.20754 | 0.20754 | 0.0 | 79.04 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 7.28 Comm | 0.0093935 | 0.0093935 | 0.0093935 | 0.0 | 3.58 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.15 Other | | 0.02605 | | | 9.92 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 405412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405412 -389.48467 -389.48467 -83.404039 8.7957988 -115.87446 -143.13346 -389.48467 0 405500 -389.48516 -389.48516 -0.15585723 -0.063107832 -0.8376665 0.43320264 -389.48516 0 405600 -389.48516 -389.48516 -0.001771301 -0.058771866 0.21529025 -0.16183229 -389.48516 0 405700 -389.48516 -389.48516 -0.016225194 -0.015135507 -0.012890742 -0.020649334 -389.48516 0 405800 -389.48516 -389.48516 -0.032991447 -0.039816305 -0.033988708 -0.02516933 -389.48516 0 405900 -389.48516 -389.48516 2.3055962e-06 1.5706725e-06 -5.6889877e-06 1.1035104e-05 -389.48516 0 405910 -389.48516 -389.48516 -0.00022280578 -0.00022877684 -0.00021248342 -0.00022715709 -389.48516 0 Loop time of 0.306073 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 = -389.484669664 -389.485158353 -389.485158353 Force two-norm initial, final = 0.232554 4.74604e-07 Force max component initial, final = 0.169943 2.71564e-07 Final line search alpha, max atom move = 1 2.71564e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25511 | 0.25511 | 0.25511 | 0.0 | 83.35 Neigh | 0.008007 | 0.008007 | 0.008007 | 0.0 | 2.62 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 3.36 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.16 Other | | 0.0321 | | | 10.49 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: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 405910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405910 -389.47955 -389.47955 -19.694826 53.964536 -92.721659 -20.327355 -389.47955 0 406000 -389.47969 -389.47969 -0.0052340085 -0.011030232 -0.0099874717 0.0053156785 -389.47969 0 406100 -389.47969 -389.47969 0.0010660109 -0.0017625776 0.017561499 -0.012600889 -389.47969 0 406200 -389.47969 -389.47969 -1.0861001e-05 -7.7306398e-05 2.2028266e-05 2.2695131e-05 -389.47969 0 406300 -389.47969 -389.47969 -8.3003707e-08 2.8806189e-06 -3.8561605e-07 -2.744014e-06 -389.47969 0 406400 -389.47969 -389.47969 7.224234e-09 -2.8574359e-09 -3.0668859e-08 5.5198997e-08 -389.47969 0 406452 -389.47969 -389.47969 5.1421825e-09 -1.9101565e-09 2.1893047e-08 -4.5563427e-09 -389.47969 0 Loop time of 0.347424 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479546436 -389.479689386 -389.479689386 Force two-norm initial, final = 0.138893 2.83828e-11 Force max component initial, final = 0.110077 2.59927e-11 Final line search alpha, max atom move = 1 2.59927e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29707 | 0.29707 | 0.29707 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 3.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.15 Other | | 0.03831 | | | 11.03 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor 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 : 406452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406452 -389.44279 -389.44279 66.686104 76.188706 -29.211225 153.08083 -389.44279 0 406500 -389.44383 -389.44383 -2.8038587 -3.0325138 -3.2477927 -2.1312696 -389.44383 0 406600 -389.44384 -389.44384 -1.4412861 -1.1938443 -0.63549179 -2.4945223 -389.44384 0 406700 -389.44384 -389.44384 -1.1614355 -1.1459852 -1.679481 -0.65884028 -389.44384 0 406800 -389.44384 -389.44384 -0.49435724 -0.28927506 -0.90450586 -0.2892908 -389.44384 0 406900 -389.44384 -389.44384 -0.013036216 -0.014912875 -0.011846674 -0.012349098 -389.44384 0 407000 -389.44384 -389.44384 -6.7231616e-05 -0.00014060201 2.139066e-05 -8.2483495e-05 -389.44384 0 407068 -389.44384 -389.44384 -1.1240818e-06 -7.7979104e-06 1.7035384e-05 -1.2609719e-05 -389.44384 0 Loop time of 0.39099 on 1 procs for 616 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 = -389.442791052 -389.443838318 -389.443838318 Force two-norm initial, final = 0.24457 4.05703e-08 Force max component initial, final = 0.181729 2.02264e-08 Final line search alpha, max atom move = 1 2.02264e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32039 | 0.32039 | 0.32039 | 0.0 | 81.94 Neigh | 0.015708 | 0.015708 | 0.015708 | 0.0 | 4.02 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.44 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.14 Other | | 0.04082 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 407068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407068 -389.3817 -389.3817 138.5423 52.86107 35.936826 326.829 -389.3817 0 407100 -389.38381 -389.38381 -7.9464035 -0.34537842 -13.476481 -10.017351 -389.38381 0 407200 -389.38387 -389.38387 0.10199781 -1.0638438 0.4393515 0.93048579 -389.38387 0 407300 -389.38387 -389.38387 1.424651 0.6519498 1.7363521 1.8856513 -389.38387 0 407400 -389.38387 -389.38387 -0.0058307824 0.71497005 -1.0315466 0.29908421 -389.38387 0 407500 -389.38387 -389.38387 -0.11995671 -0.14293259 -0.096063287 -0.12087424 -389.38387 0 407600 -389.38387 -389.38387 -0.0034123887 0.0059976929 0.0048823133 -0.021117172 -389.38387 0 407700 -389.38387 -389.38387 -5.7536989e-05 -2.6076138e-05 -4.7714767e-05 -9.8820063e-05 -389.38387 0 407788 -389.38387 -389.38387 3.7585555e-08 1.3953236e-07 5.6041959e-08 -8.2817655e-08 -389.38387 0 Loop time of 0.464059 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381700963 -389.383871845 -389.383871845 Force two-norm initial, final = 0.435304 2.52083e-08 Force max component initial, final = 0.38803 7.31197e-09 Final line search alpha, max atom move = 1 7.31197e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37794 | 0.37794 | 0.37794 | 0.0 | 81.44 Neigh | 0.020316 | 0.020316 | 0.020316 | 0.0 | 4.38 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.48 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.14 Other | | 0.04883 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 407788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407788 -389.30463 -389.30463 188.40042 31.907648 81.485351 451.80827 -389.30463 0 407800 -389.30735 -389.30735 -17.360712 -12.337613 8.620601 -48.365124 -389.30735 0 407900 -389.30779 -389.30779 -5.1015318 24.836976 -29.033123 -11.108448 -389.30779 0 408000 -389.3078 -389.3078 -0.49531966 0.03203945 -1.5037629 -0.014235533 -389.3078 0 408100 -389.3078 -389.3078 -0.073243573 -0.048055486 -0.089914231 -0.081761002 -389.3078 0 408200 -389.3078 -389.3078 0.0063552237 0.0060850826 0.0063205641 0.0066600246 -389.3078 0 408300 -389.3078 -389.3078 1.0733319e-05 7.472387e-05 -7.389863e-06 -3.5134048e-05 -389.3078 0 408400 -389.3078 -389.3078 -2.682549e-07 3.3039921e-05 -1.8978963e-05 -1.4865723e-05 -389.3078 0 408500 -389.3078 -389.3078 1.1400774e-07 6.5686803e-08 7.0211811e-08 2.0612462e-07 -389.3078 0 408600 -389.3078 -389.3078 7.845468e-09 2.1006223e-08 -6.4596701e-09 8.9898509e-09 -389.3078 0 408644 -389.3078 -389.3078 2.372907e-09 -3.4367719e-09 8.7837698e-09 1.771723e-09 -389.3078 0 Loop time of 0.540679 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304626061 -389.307801026 -389.307801026 Force two-norm initial, final = 0.586595 1.47027e-11 Force max component initial, final = 0.536516 1.04332e-11 Final line search alpha, max atom move = 1 1.04332e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44669 | 0.44669 | 0.44669 | 0.0 | 82.62 Neigh | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.15 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.42 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.17 Other | | 0.0574 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 54 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 : 408644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408644 -389.2511 -389.2511 145.38587 2.4588745 94.849976 338.84877 -389.2511 0 408700 -389.25255 -389.25255 -3.9289964 -0.11268477 -3.5973214 -8.0769831 -389.25255 0 408800 -389.25259 -389.25259 -1.2827115 0.43010756 -2.1751699 -2.1030723 -389.25259 0 408900 -389.25259 -389.25259 0.44332541 0.049234382 0.22661639 1.0541255 -389.25259 0 409000 -389.25259 -389.25259 -0.0075746971 0.13567556 0.16788802 -0.32628767 -389.25259 0 409023 -389.25259 -389.25259 -0.018831516 -0.038657195 -0.0085346567 -0.0093026972 -389.25259 0 Loop time of 0.243687 on 1 procs for 379 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25109783 -389.252594415 -389.252594415 Force two-norm initial, final = 0.439942 9.13689e-05 Force max component initial, final = 0.402485 4.5933e-05 Final line search alpha, max atom move = 1 4.5933e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19186 | 0.19186 | 0.19186 | 0.0 | 78.73 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 7.62 Comm | 0.0087707 | 0.0087707 | 0.0087707 | 0.0 | 3.60 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.14 Other | | 0.02409 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 55 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 : 409023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409023 -389.15921 -389.15921 235.02031 51.809842 89.849369 563.40172 -389.15921 0 409100 -389.16351 -389.16351 -54.937219 -56.118498 -54.878221 -53.814936 -389.16351 0 409200 -389.16355 -389.16355 2.5949135 0.48576203 3.0544779 4.2445005 -389.16355 0 409300 -389.16355 -389.16355 1.3498064 2.7572888 0.79400407 0.49812639 -389.16355 0 409400 -389.16355 -389.16355 -0.40390775 -0.32441909 -0.47400172 -0.41330245 -389.16355 0 409500 -389.16355 -389.16355 -0.2427394 -0.13809894 -0.1139607 -0.47615857 -389.16355 0 409600 -389.16355 -389.16355 -0.098941631 -0.069361463 -0.11954205 -0.10792138 -389.16355 0 409700 -389.16355 -389.16355 -0.033408833 -0.055255023 -0.072911255 0.027939778 -389.16355 0 409755 -389.16355 -389.16355 0.071744192 0.066423423 0.059514307 0.089294847 -389.16355 0 Loop time of 0.472862 on 1 procs for 732 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 = -389.159209346 -389.163550087 -389.163550087 Force two-norm initial, final = 0.721995 0.000151042 Force max component initial, final = 0.669355 0.000106077 Final line search alpha, max atom move = 1 0.000106077 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38401 | 0.38401 | 0.38401 | 0.0 | 81.21 Neigh | 0.023477 | 0.023477 | 0.023477 | 0.0 | 4.96 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 3.45 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.14 Other | | 0.04826 | | | 10.21 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 70 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 : 409755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409755 -389.07423 -389.07423 266.90497 120.37803 106.53101 573.80588 -389.07423 0 409800 -389.07841 -389.07841 -48.759657 -13.608247 -20.739562 -111.93116 -389.07841 0 409900 -389.07864 -389.07864 -2.4550137 -3.5244898 -3.0070603 -0.83349116 -389.07864 0 410000 -389.07864 -389.07864 -1.9598443 -2.3370952 -2.4624391 -1.0799985 -389.07864 0 410100 -389.07864 -389.07864 0.088437125 0.32716344 0.76538896 -0.82724103 -389.07864 0 410200 -389.07864 -389.07864 -0.0024112668 0.0073801387 0.0032978538 -0.017911793 -389.07864 0 410261 -389.07864 -389.07864 -0.0086527092 -0.0074332159 -0.0044010067 -0.014123905 -389.07864 0 Loop time of 0.329817 on 1 procs for 506 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074234678 -389.078641918 -389.078641918 Force two-norm initial, final = 0.745429 2.70298e-05 Force max component initial, final = 0.681961 1.67853e-05 Final line search alpha, max atom move = 1 1.67853e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25421 | 0.25421 | 0.25421 | 0.0 | 77.08 Neigh | 0.031622 | 0.031622 | 0.031622 | 0.0 | 9.59 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 3.67 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.14 Other | | 0.03136 | | | 9.51 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 98 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 : 410261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410261 -389.00185 -389.00185 273.04204 174.12094 101.28051 543.72466 -389.00185 0 410300 -389.00552 -389.00552 7.1517677 -84.176757 86.840447 18.791613 -389.00552 0 410400 -389.00585 -389.00585 0.37601405 1.9022694 -1.0609219 0.2866947 -389.00585 0 410500 -389.00587 -389.00587 -0.066248375 -0.084443903 -0.0084410645 -0.10586016 -389.00587 0 410600 -389.00587 -389.00587 -0.22117515 -0.20257887 -0.24109239 -0.21985419 -389.00587 0 410700 -389.00587 -389.00587 -0.28237033 -0.48249703 -0.084831166 -0.27978281 -389.00587 0 410800 -389.00587 -389.00587 -0.00093274566 -0.0018647283 -0.00052849398 -0.00040501467 -389.00587 0 410900 -389.00587 -389.00587 -2.0584973e-06 -1.4548436e-05 1.3492593e-05 -5.1196491e-06 -389.00587 0 411000 -389.00587 -389.00587 1.1174809e-06 2.4345152e-07 1.7358987e-06 1.3730926e-06 -389.00587 0 411093 -389.00587 -389.00587 -4.5558275e-08 -4.7290962e-08 -4.4287887e-08 -4.5095975e-08 -389.00587 0 Loop time of 0.526917 on 1 procs for 832 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001850299 -389.005869158 -389.005869158 Force two-norm initial, final = 0.719796 9.46258e-11 Force max component initial, final = 0.646494 5.62527e-11 Final line search alpha, max atom move = 1 5.62527e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42925 | 0.42925 | 0.42925 | 0.0 | 81.46 Neigh | 0.02529 | 0.02529 | 0.02529 | 0.0 | 4.80 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 3.45 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.14 Other | | 0.05332 | | | 10.12 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411093 -388.94546 -388.94546 176.52093 42.238915 53.189215 434.13466 -388.94546 0 411100 -388.94701 -388.94701 -22.812921 -27.132212 -28.094153 -13.212397 -388.94701 0 411200 -388.94802 -388.94802 -1.6493264 -1.2857965 -1.5683369 -2.0938458 -388.94802 0 411300 -388.94806 -388.94806 1.0315601 1.1646808 0.95861331 0.97138612 -388.94806 0 411400 -388.94806 -388.94806 0.21097751 0.30621835 0.25877251 0.067941664 -388.94806 0 411500 -388.94806 -388.94806 -0.04296937 -0.052411806 -0.027703231 -0.048793073 -388.94806 0 411600 -388.94806 -388.94806 -0.018939183 0.00012955945 -0.022867716 -0.034079392 -388.94806 0 411700 -388.94806 -388.94806 -0.0094350153 -0.013574946 -0.019462709 0.0047326091 -388.94806 0 411800 -388.94806 -388.94806 -0.00012000474 -0.00098279411 -0.0007463872 0.0013691671 -388.94806 0 Loop time of 0.449661 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945457745 -388.948057156 -388.948057156 Force two-norm initial, final = 0.545315 3.78685e-06 Force max component initial, final = 0.51645 1.62853e-06 Final line search alpha, max atom move = 1 1.62853e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35581 | 0.35581 | 0.35581 | 0.0 | 79.13 Neigh | 0.033254 | 0.033254 | 0.033254 | 0.0 | 7.40 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 3.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.14 Other | | 0.04394 | | | 9.77 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: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 411800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411800 -388.90043 -388.90043 117.90914 -1.3260652 20.279878 334.77362 -388.90043 0 411900 -388.90204 -388.90204 8.0101951 4.9194846 11.432516 7.678585 -388.90204 0 412000 -388.90208 -388.90208 1.1029984 1.1763462 0.94251617 1.1901328 -388.90208 0 412100 -388.90209 -388.90209 -0.43875421 -0.53625133 -0.86863586 0.088624557 -388.90209 0 412200 -388.90209 -388.90209 -1.1995552 -1.3246866 -0.86715587 -1.406823 -388.90209 0 412300 -388.90209 -388.90209 -0.14512721 -0.10652584 -0.17519746 -0.15365833 -388.90209 0 412400 -388.90209 -388.90209 -0.10980858 -0.19071556 0.04271575 -0.18142594 -388.90209 0 412500 -388.90209 -388.90209 -0.012360737 -0.023583948 0.0043775812 -0.017875844 -388.90209 0 412600 -388.90209 -388.90209 0.00012773096 0.00016149806 0.0004543197 -0.00023262487 -388.90209 0 412617 -388.90209 -388.90209 -2.349981e-05 9.2612122e-05 -0.0003291121 0.00016600055 -388.90209 0 Loop time of 0.531948 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 = -388.900428165 -388.902085648 -388.902085648 Force two-norm initial, final = 0.414861 8.95156e-07 Force max component initial, final = 0.3984 3.91831e-07 Final line search alpha, max atom move = 1 3.91831e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42164 | 0.42164 | 0.42164 | 0.0 | 79.26 Neigh | 0.037971 | 0.037971 | 0.037971 | 0.0 | 7.14 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 3.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.14 Other | | 0.05272 | | | 9.91 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 112 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 : 412617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412617 -388.87015 -388.87015 164.89177 146.64161 22.830568 325.20312 -388.87015 0 412700 -388.87175 -388.87175 -14.991902 -18.683122 -11.788853 -14.503732 -388.87175 0 412800 -388.87185 -388.87185 -9.3469469 -8.4583136 -10.954376 -8.6281514 -388.87185 0 412900 -388.87185 -388.87185 1.3794105 1.9428985 0.44242448 1.7529085 -388.87185 0 413000 -388.87185 -388.87185 -0.070395271 -0.10482315 -0.14269756 0.036334895 -388.87185 0 413100 -388.87185 -388.87185 -0.10182878 -0.054401303 -0.10890885 -0.14217619 -388.87185 0 413200 -388.87185 -388.87185 -0.051778418 -0.04834876 -0.046956892 -0.060029601 -388.87185 0 413300 -388.87185 -388.87185 -0.022401967 -0.072002306 -0.060636862 0.065433265 -388.87185 0 413400 -388.87185 -388.87185 0.017105454 0.018447435 0.016230368 0.016638559 -388.87185 0 413500 -388.87185 -388.87185 0.0036981075 0.0044925125 0.0032545351 0.0033472749 -388.87185 0 413600 -388.87185 -388.87185 0.00011774622 -5.1012574e-05 0.00026233076 0.00014192048 -388.87185 0 413700 -388.87185 -388.87185 -7.6337224e-06 -1.130769e-05 -1.0529491e-05 -1.0639867e-06 -388.87185 0 413800 -388.87185 -388.87185 -3.715568e-08 -3.8131976e-08 -2.8395061e-08 -4.4940004e-08 -388.87185 0 413863 -388.87185 -388.87185 -1.8697823e-10 -2.9568432e-09 6.2738042e-10 1.7685281e-09 -388.87185 0 Loop time of 0.836564 on 1 procs for 1246 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870153792 -388.871849619 -388.871849619 Force two-norm initial, final = 0.436501 6.14907e-12 Force max component initial, final = 0.387137 3.52128e-12 Final line search alpha, max atom move = 1 3.52128e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68231 | 0.68231 | 0.68231 | 0.0 | 81.56 Neigh | 0.034218 | 0.034218 | 0.034218 | 0.0 | 4.09 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 3.51 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.16 Other | | 0.08912 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 97 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 : 413863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413863 -388.85945 -388.85945 115.15128 221.3154 -1.043307 125.18174 -388.85945 0 413900 -388.85982 -388.85982 3.3138528 13.311129 -3.5617546 0.19218414 -388.85982 0 414000 -388.85984 -388.85984 4.1618823 5.6282358 2.8703861 3.987025 -388.85984 0 414100 -388.85984 -388.85984 -0.22587183 -0.35411591 -0.11962265 -0.20387693 -388.85984 0 414200 -388.85984 -388.85984 -0.089686336 -0.087802901 -0.087216759 -0.094039348 -388.85984 0 414300 -388.85984 -388.85984 -0.0015586875 0.06733577 -0.15758663 0.085574793 -388.85984 0 414366 -388.85984 -388.85984 -0.0005030679 0.00083772268 0.0058247833 -0.0081717097 -388.85984 0 Loop time of 0.315311 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859453935 -388.859841074 -388.859841074 Force two-norm initial, final = 0.308253 1.20629e-05 Force max component initial, final = 0.263591 9.73378e-06 Final line search alpha, max atom move = 1 9.73378e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26647 | 0.26647 | 0.26647 | 0.0 | 84.51 Neigh | 0.0031748 | 0.0031748 | 0.0031748 | 0.0 | 1.01 Comm | 0.010618 | 0.010618 | 0.010618 | 0.0 | 3.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.15 Other | | 0.03447 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 414366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414366 -388.85919 -388.85919 -27.588064 2.3511024 -18.745865 -66.36943 -388.85919 0 414400 -388.85921 -388.85921 -5.379928 -4.0665113 -5.7592323 -6.3140405 -388.85921 0 414500 -388.85921 -388.85921 -1.9536264 -2.1224688 -2.9535195 -0.78489102 -388.85921 0 414600 -388.85921 -388.85921 -0.99401462 -0.87098893 -2.0699793 -0.041075656 -388.85921 0 414700 -388.85921 -388.85921 -1.0588599 -0.45066054 -1.5127939 -1.2131254 -388.85921 0 414800 -388.85921 -388.85921 -0.012245655 -0.01374324 -0.0026011347 -0.020392591 -388.85921 0 414900 -388.85921 -388.85921 0.00023779485 0.0001556981 0.0002652374 0.00029244904 -388.85921 0 414934 -388.85921 -388.85921 1.8070181e-06 2.3365231e-06 -1.7763863e-05 2.0848394e-05 -388.85921 0 Loop time of 0.34331 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859187246 -388.859213802 -388.859213802 Force two-norm initial, final = 0.0825447 4.33439e-08 Force max component initial, final = 0.0790633 2.48366e-08 Final line search alpha, max atom move = 1 2.48366e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28976 | 0.28976 | 0.28976 | 0.0 | 84.40 Neigh | 0.0048125 | 0.0048125 | 0.0048125 | 0.0 | 1.40 Comm | 0.011508 | 0.011508 | 0.011508 | 0.0 | 3.35 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.15 Other | | 0.0366 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414934 -388.86939 -388.86939 -147.12422 -190.84349 -36.934603 -213.59457 -388.86939 0 415000 -388.86994 -388.86994 5.3490218 7.760582 5.158544 3.1279396 -388.86994 0 415100 -388.86996 -388.86996 -0.17069564 -0.059870554 -0.45330852 0.0010921633 -388.86996 0 415200 -388.86996 -388.86996 0.065187328 0.24504603 -0.01854915 -0.030934899 -388.86996 0 415300 -388.86996 -388.86996 -0.032829457 -0.018512787 -0.028976752 -0.050998834 -388.86996 0 415400 -388.86996 -388.86996 0.00035163302 0.00010141238 0.000169641 0.00078384567 -388.86996 0 415500 -388.86996 -388.86996 -4.6892002e-07 -3.423606e-07 -2.462779e-07 -8.1812155e-07 -388.86996 0 415600 -388.86996 -388.86996 -2.2478023e-07 -4.963915e-07 -3.4959303e-07 1.7164384e-07 -388.86996 0 415698 -388.86996 -388.86996 -1.1756081e-08 -1.1390314e-08 -1.4656081e-08 -9.2218479e-09 -388.86996 0 Loop time of 0.489989 on 1 procs for 764 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 = -388.869388222 -388.869963623 -388.869963623 Force two-norm initial, final = 0.349319 2.82041e-11 Force max component initial, final = 0.254434 1.74519e-11 Final line search alpha, max atom move = 1 1.74519e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40046 | 0.40046 | 0.40046 | 0.0 | 81.73 Neigh | 0.020459 | 0.020459 | 0.020459 | 0.0 | 4.18 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 3.49 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.15 Other | | 0.05107 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 415698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415698 -388.89616 -388.89616 -149.17425 -163.19789 -30.647656 -253.6772 -388.89616 0 415700 -388.89621 -388.89621 -23.449185 -23.595755 -57.25872 10.506919 -388.89621 0 415800 -388.89708 -388.89708 0.0057517799 0.029641036 -0.83091175 0.81852606 -388.89708 0 415900 -388.89709 -388.89709 0.016589432 -0.13262025 0.09259642 0.08979213 -388.89709 0 416000 -388.89709 -388.89709 0.018369296 0.022143695 0.01658272 0.016381474 -388.89709 0 416100 -388.89709 -388.89709 0.00076959246 0.0017154834 0.0010396491 -0.00044635503 -388.89709 0 416200 -388.89709 -388.89709 -6.3641188e-08 -1.4768181e-07 1.6520202e-07 -2.0844377e-07 -388.89709 0 416252 -388.89709 -388.89709 5.779496e-07 5.676199e-07 6.1000017e-07 5.5622874e-07 -388.89709 0 Loop time of 0.364926 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896160925 -388.897085864 -388.897085864 Force two-norm initial, final = 0.371439 1.2521e-09 Force max component initial, final = 0.302102 7.26184e-10 Final line search alpha, max atom move = 1 7.26184e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29282 | 0.29282 | 0.29282 | 0.0 | 80.24 Neigh | 0.021305 | 0.021305 | 0.021305 | 0.0 | 5.84 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 3.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.14 Other | | 0.03732 | | | 10.23 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 416252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416252 -388.93621 -388.93621 -99.79494 -28.215617 -20.819011 -250.35019 -388.93621 0 416300 -388.93717 -388.93717 -1.1537933 -5.2424831 0.53666423 1.2444389 -388.93717 0 416400 -388.9372 -388.9372 0.1455131 0.18335497 0.048159873 0.20502446 -388.9372 0 416500 -388.9372 -388.9372 0.35943078 -0.14466763 0.24265319 0.98030679 -388.9372 0 416600 -388.9372 -388.9372 0.26542498 0.64443203 -0.047838504 0.19968142 -388.9372 0 416700 -388.9372 -388.9372 -0.0026196552 0.0063331975 -0.0073576781 -0.0068344848 -388.9372 0 416800 -388.9372 -388.9372 -0.00041654299 -0.00054469031 -0.00020842968 -0.00049650898 -388.9372 0 416822 -388.9372 -388.9372 -1.5849935e-05 -1.1331174e-05 -7.7417099e-05 4.1198469e-05 -388.9372 0 Loop time of 0.367515 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936209062 -388.9371977 -388.9371977 Force two-norm initial, final = 0.316495 2.8178e-07 Force max component initial, final = 0.298063 9.21504e-08 Final line search alpha, max atom move = 1 9.21504e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29453 | 0.29453 | 0.29453 | 0.0 | 80.14 Neigh | 0.022589 | 0.022589 | 0.022589 | 0.0 | 6.15 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 3.49 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.15 Other | | 0.03694 | | | 10.05 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 416822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416822 -388.98484 -388.98484 -111.03864 -3.9405847 -34.121912 -295.05342 -388.98484 0 416900 -388.98627 -388.98627 -4.4638823 -2.9633079 -7.0387474 -3.3895915 -388.98627 0 417000 -388.98629 -388.98629 -0.92000225 -0.39682674 -1.8055855 -0.55759451 -388.98629 0 417100 -388.98629 -388.98629 -0.60290335 -0.3355943 -1.049449 -0.42366678 -388.98629 0 417200 -388.98629 -388.98629 -0.02295716 -0.10859606 0.14466457 -0.10493999 -388.98629 0 417300 -388.98629 -388.98629 0.010098587 -0.03122378 0.04248198 0.019037561 -388.98629 0 417400 -388.98629 -388.98629 0.001551757 -0.0066424934 0.0085758238 0.0027219407 -388.98629 0 417500 -388.98629 -388.98629 0.00011367051 -7.0328665e-05 0.00043405817 -2.2717979e-05 -388.98629 0 417600 -388.98629 -388.98629 2.202334e-08 8.9438171e-08 4.1806982e-08 -6.5175132e-08 -388.98629 0 417700 -388.98629 -388.98629 -2.6264434e-09 -4.0817818e-09 -3.8263216e-09 2.8773325e-11 -388.98629 0 417701 -388.98629 -388.98629 4.5413937e-09 2.932168e-10 9.041529e-10 1.2426811e-08 -388.98629 0 Loop time of 0.59523 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984835675 -388.986292497 -388.986292497 Force two-norm initial, final = 0.37392 1.51486e-11 Force max component initial, final = 0.351221 1.47933e-11 Final line search alpha, max atom move = 1 1.47933e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48243 | 0.48243 | 0.48243 | 0.0 | 81.05 Neigh | 0.028702 | 0.028702 | 0.028702 | 0.0 | 4.82 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 3.47 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.15 Other | | 0.06242 | | | 10.49 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 81 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 : 417701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417701 -389.04386 -389.04386 -242.09057 -225.54093 -89.858509 -410.87227 -389.04386 0 417800 -389.04666 -389.04666 -1.6556131 -0.74021559 -3.913061 -0.3135628 -389.04666 0 417900 -389.04667 -389.04667 -0.9383841 -1.042497 -1.8593669 0.086711611 -389.04667 0 418000 -389.04667 -389.04667 -1.4275187 -2.2567433 0.27605455 -2.3018673 -389.04667 0 418100 -389.04668 -389.04668 -0.28991933 -0.70891064 0.702468 -0.86331535 -389.04668 0 418172 -389.04668 -389.04668 0.005722998 0.027647631 0.0024553541 -0.012933991 -389.04668 0 Loop time of 0.329313 on 1 procs for 471 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 = -389.043864084 -389.046676531 -389.046676531 Force two-norm initial, final = 0.592851 4.84046e-05 Force max component initial, final = 0.488983 3.28966e-05 Final line search alpha, max atom move = 1 3.28966e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25498 | 0.25498 | 0.25498 | 0.0 | 77.43 Neigh | 0.028733 | 0.028733 | 0.028733 | 0.0 | 8.73 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 3.61 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.15 Other | | 0.03316 | | | 10.07 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 418172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418172 -389.11413 -389.11413 -230.13329 -173.22941 -86.655969 -430.5145 -389.11413 0 418200 -389.11712 -389.11712 -18.859721 -25.976961 -13.734764 -16.867439 -389.11712 0 418300 -389.11732 -389.11732 -15.775096 -9.9518584 -16.037877 -21.335552 -389.11732 0 418400 -389.11734 -389.11734 0.025117989 -0.078308571 0.0048546838 0.14880785 -389.11734 0 418500 -389.11734 -389.11734 0.0064727738 0.0074471952 0.005556626 0.0064145001 -389.11734 0 418600 -389.11734 -389.11734 -0.032866784 -0.030073836 -0.035664939 -0.032861577 -389.11734 0 418700 -389.11734 -389.11734 -2.4354748e-06 1.9486701e-05 -2.4775508e-05 -2.017617e-06 -389.11734 0 418800 -389.11734 -389.11734 1.0696518e-08 3.26499e-08 3.6058744e-09 -4.1662199e-09 -389.11734 0 418900 -389.11734 -389.11734 -1.9855043e-08 -3.4769174e-08 -1.8266184e-08 -6.529771e-09 -389.11734 0 418901 -389.11734 -389.11734 3.7344418e-08 1.106866e-08 4.3751293e-08 5.7213302e-08 -389.11734 0 Loop time of 0.49855 on 1 procs for 729 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114130063 -389.117339016 -389.117339016 Force two-norm initial, final = 0.591905 9.84895e-11 Force max component initial, final = 0.512163 6.80602e-11 Final line search alpha, max atom move = 1 6.80602e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39193 | 0.39193 | 0.39193 | 0.0 | 78.61 Neigh | 0.037519 | 0.037519 | 0.037519 | 0.0 | 7.53 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 3.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.15 Other | | 0.05043 | | | 10.12 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 418901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418901 -389.19048 -389.19048 -314.90997 -169.85391 -79.771323 -695.10467 -389.19048 0 419000 -389.19635 -389.19635 -38.490843 -45.972747 -41.191009 -28.308774 -389.19635 0 419100 -389.19649 -389.19649 0.61626115 1.0095933 0.83252943 0.0066607386 -389.19649 0 419200 -389.19649 -389.19649 0.39415677 0.15846873 0.99568038 0.0283212 -389.19649 0 419300 -389.19649 -389.19649 -2.8872897 -2.5719734 -3.1670523 -2.9228434 -389.19649 0 419400 -389.19649 -389.19649 -0.044052149 -0.12661664 -0.097489238 0.091949431 -389.19649 0 419500 -389.19649 -389.19649 -0.0065194199 -0.0539638 -0.060007499 0.094413039 -389.19649 0 419600 -389.19649 -389.19649 0.078139161 0.033850708 0.087367939 0.11319884 -389.19649 0 419657 -389.19649 -389.19649 -0.00076160795 -0.010425873 -0.007034303 0.015175352 -389.19649 0 Loop time of 0.50913 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190483832 -389.196493346 -389.196493346 Force two-norm initial, final = 0.882696 3.04115e-05 Force max component initial, final = 0.826636 1.80498e-05 Final line search alpha, max atom move = 1 1.80498e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40236 | 0.40236 | 0.40236 | 0.0 | 79.03 Neigh | 0.035656 | 0.035656 | 0.035656 | 0.0 | 7.00 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 3.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.15 Other | | 0.052 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 419657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419657 -389.27441 -389.27441 -255.05965 -95.596326 -48.139876 -621.44276 -389.27441 0 419700 -389.2791 -389.2791 14.525418 0.23362402 25.868894 17.473735 -389.2791 0 419800 -389.2793 -389.2793 1.7523296 5.8181067 4.6502872 -5.211405 -389.2793 0 419900 -389.2793 -389.2793 1.1319172 1.0975103 -0.27306009 2.5713013 -389.2793 0 420000 -389.2793 -389.2793 0.75578572 -0.24948827 1.5463046 0.97054081 -389.2793 0 420100 -389.2793 -389.2793 0.46773304 0.36017202 1.2985889 -0.25556179 -389.2793 0 420200 -389.2793 -389.2793 0.015645267 0.017987304 0.00056979762 0.0283787 -389.2793 0 420300 -389.2793 -389.2793 0.029896932 0.027220446 0.028491472 0.033978878 -389.2793 0 420400 -389.2793 -389.2793 0.00010369769 0.00029321999 0.00018154488 -0.00016367181 -389.2793 0 420412 -389.2793 -389.2793 0.00073265951 -0.0081364158 0.0066863112 0.0036480831 -389.2793 0 Loop time of 0.493218 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 = -389.274413778 -389.279302531 -389.279302531 Force two-norm initial, final = 0.77897 1.44039e-05 Force max component initial, final = 0.738606 9.66529e-06 Final line search alpha, max atom move = 1 9.66529e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39278 | 0.39278 | 0.39278 | 0.0 | 79.64 Neigh | 0.03247 | 0.03247 | 0.03247 | 0.0 | 6.58 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 3.56 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.14 Other | | 0.04955 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420412 -389.35117 -389.35117 -185.75778 -59.322382 -21.969722 -475.98124 -389.35117 0 420500 -389.35441 -389.35441 -2.0967815 1.286188 -0.71860437 -6.857928 -389.35441 0 420600 -389.35443 -389.35443 1.8622271 2.0659178 1.7738748 1.7468886 -389.35443 0 420700 -389.35444 -389.35444 0.58235572 0.83927234 0.54732714 0.36046767 -389.35444 0 420800 -389.35444 -389.35444 0.66462988 0.70810997 0.6505788 0.63520088 -389.35444 0 420900 -389.35444 -389.35444 0.0063933162 -0.00016399373 0.034644632 -0.015300689 -389.35444 0 421000 -389.35444 -389.35444 0.0036969144 -0.0056545837 0.0012245769 0.01552075 -389.35444 0 421083 -389.35444 -389.35444 -0.00073212748 5.1192117e-05 -0.00091094012 -0.0013366344 -389.35444 0 Loop time of 0.458274 on 1 procs for 671 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351166679 -389.354437057 -389.354437057 Force two-norm initial, final = 0.600599 6.94789e-06 Force max component initial, final = 0.565478 1.94011e-06 Final line search alpha, max atom move = 1 1.94011e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36156 | 0.36156 | 0.36156 | 0.0 | 78.90 Neigh | 0.033846 | 0.033846 | 0.033846 | 0.0 | 7.39 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 3.57 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.14 Other | | 0.04574 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 421083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421083 -389.40993 -389.40993 -114.78728 -60.524376 14.885217 -298.72267 -389.40993 0 421100 -389.41158 -389.41158 32.636627 4.1105737 5.5433299 88.255978 -389.41158 0 421200 -389.41176 -389.41176 -3.8428512 -0.88562611 -11.56124 0.91831194 -389.41176 0 421300 -389.41177 -389.41177 0.083394775 0.040790861 0.19195633 0.017437134 -389.41177 0 421400 -389.41177 -389.41177 0.037997508 0.1448341 0.052826824 -0.083668395 -389.41177 0 421500 -389.41177 -389.41177 0.0013388431 -0.0073727999 7.6449416e-05 0.01131288 -389.41177 0 421600 -389.41177 -389.41177 0.0062013387 0.0071699043 0.0083939693 0.0030401424 -389.41177 0 421691 -389.41177 -389.41177 -6.7440523e-05 -5.4375757e-05 -3.3327973e-05 -0.00011461784 -389.41177 0 Loop time of 0.391406 on 1 procs for 608 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409931486 -389.411766255 -389.411766255 Force two-norm initial, final = 0.391696 2.02201e-07 Force max component initial, final = 0.354788 1.36145e-07 Final line search alpha, max atom move = 1 1.36145e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31827 | 0.31827 | 0.31827 | 0.0 | 81.31 Neigh | 0.019529 | 0.019529 | 0.019529 | 0.0 | 4.99 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 3.46 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.0394 | | | 10.07 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 61 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 : 421691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421691 -389.44343 -389.44343 -9.3888798 7.7824466 45.883393 -81.832479 -389.44343 0 421700 -389.44385 -389.44385 3.5178636 10.103908 23.18776 -22.738077 -389.44385 0 421800 -389.44392 -389.44392 0.47447408 -3.0708821 1.1880641 3.3062403 -389.44392 0 421900 -389.44392 -389.44392 -0.18574907 -0.32531325 -0.15311811 -0.07881584 -389.44392 0 422000 -389.44392 -389.44392 -0.0061556868 0.00030293817 -0.0059455761 -0.012824422 -389.44392 0 422100 -389.44392 -389.44392 -2.5349047e-05 0.0003632965 0.00063571979 -0.0010750634 -389.44392 0 422200 -389.44392 -389.44392 -3.3180201e-07 -3.7565531e-07 -4.4684915e-07 -1.7290155e-07 -389.44392 0 422300 -389.44392 -389.44392 -1.7617547e-08 -3.3026507e-08 -3.800249e-08 1.8176355e-08 -389.44392 0 422375 -389.44392 -389.44392 -2.8904899e-09 -1.6773764e-09 -2.9017556e-09 -4.0923378e-09 -389.44392 0 Loop time of 0.444651 on 1 procs for 684 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 = -389.44342651 -389.443916393 -389.443916393 Force two-norm initial, final = 0.139129 7.68311e-12 Force max component initial, final = 0.0971732 4.85989e-12 Final line search alpha, max atom move = 1 4.85989e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36757 | 0.36757 | 0.36757 | 0.0 | 82.66 Neigh | 0.015059 | 0.015059 | 0.015059 | 0.0 | 3.39 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 3.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.14 Other | | 0.04631 | | | 10.42 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 422375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422375 -389.44693 -389.44693 -40.973382 -9.5523777 -30.067159 -83.300609 -389.44693 0 422400 -389.44696 -389.44696 -0.65486517 -1.0999661 -0.1699024 -0.69472699 -389.44696 0 422500 -389.44697 -389.44697 -0.38897402 -0.42201519 -0.73739865 -0.0075082285 -389.44697 0 422600 -389.44697 -389.44697 -0.21624706 -0.51762357 -0.58508738 0.45396976 -389.44697 0 422700 -389.44697 -389.44697 0.16376131 -0.019981501 0.19943362 0.3118318 -389.44697 0 422800 -389.44697 -389.44697 0.076313979 0.14031234 0.17699576 -0.088366162 -389.44697 0 422900 -389.44697 -389.44697 0.0044686942 -0.010993438 0.02755309 -0.0031535698 -389.44697 0 423000 -389.44697 -389.44697 0.0027489921 -0.0025586481 0.019582686 -0.0087770611 -389.44697 0 423100 -389.44697 -389.44697 0.000110972 0.0008801697 0.00041535278 -0.00096260647 -389.44697 0 423200 -389.44697 -389.44697 7.4162545e-05 7.3097924e-05 7.4415908e-05 7.4973802e-05 -389.44697 0 423225 -389.44697 -389.44697 0.00011506859 9.3500211e-05 0.00012017358 0.00013153199 -389.44697 0 Loop time of 0.525247 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44693173 -389.446971204 -389.446971204 Force two-norm initial, final = 0.106736 2.45983e-07 Force max component initial, final = 0.0989125 1.56187e-07 Final line search alpha, max atom move = 1 1.56187e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44614 | 0.44614 | 0.44614 | 0.0 | 84.94 Neigh | 0.0059755 | 0.0059755 | 0.0059755 | 0.0 | 1.14 Comm | 0.017012 | 0.017012 | 0.017012 | 0.0 | 3.24 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.15 Other | | 0.05517 | | | 10.50 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 423225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423225 -389.41519 -389.41519 80.443534 87.963905 24.098473 129.26822 -389.41519 0 423300 -389.41617 -389.41617 -0.18806528 0.43643022 -0.12894654 -0.87167953 -389.41617 0 423400 -389.41617 -389.41617 0.031670528 0.1947109 -0.15324213 0.053542811 -389.41617 0 423500 -389.41617 -389.41617 0.041466159 -0.00040865603 0.043307814 0.081499319 -389.41617 0 423600 -389.41617 -389.41617 0.00069744684 -0.013932237 -0.0029312464 0.018955824 -389.41617 0 423700 -389.41617 -389.41617 -2.0886074e-05 8.0683004e-05 -0.00018925109 4.5909858e-05 -389.41617 0 423800 -389.41617 -389.41617 -8.0240882e-06 -6.7456712e-05 1.9074717e-05 2.4309731e-05 -389.41617 0 423900 -389.41617 -389.41617 2.49984e-08 3.595612e-08 2.2051786e-08 1.6987295e-08 -389.41617 0 424000 -389.41617 -389.41617 -6.9269075e-09 -9.2868329e-08 1.015598e-08 6.1931627e-08 -389.41617 0 424053 -389.41617 -389.41617 -2.1979574e-09 -4.7709042e-09 3.852633e-09 -5.6756009e-09 -389.41617 0 Loop time of 0.511566 on 1 procs for 828 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 = -389.415190234 -389.416167331 -389.416167331 Force two-norm initial, final = 0.228793 1.45495e-11 Force max component initial, final = 0.153486 6.73907e-12 Final line search alpha, max atom move = 1 6.73907e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4331 | 0.4331 | 0.4331 | 0.0 | 84.66 Neigh | 0.007344 | 0.007344 | 0.007344 | 0.0 | 1.44 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 3.26 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.15 Other | | 0.05356 | | | 10.47 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 424053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424053 -389.35108 -389.35108 221.66057 184.00091 78.914159 402.06663 -389.35108 0 424100 -389.35409 -389.35409 -2.7463742 -11.470048 7.4040766 -4.1731512 -389.35409 0 424200 -389.35412 -389.35412 0.16643345 0.080018171 0.31745971 0.10182247 -389.35412 0 424300 -389.35412 -389.35412 -0.097869153 -0.34781431 0.12797146 -0.073764603 -389.35412 0 424400 -389.35412 -389.35412 -0.079418577 0.049245031 -0.26339394 -0.024106826 -389.35412 0 424500 -389.35412 -389.35412 0.0058059904 0.0012639755 0.017581047 -0.0014270507 -389.35412 0 424600 -389.35412 -389.35412 0.00080138985 0.0013783296 0.016978418 -0.015952578 -389.35412 0 424700 -389.35412 -389.35412 0.00031133444 0.0026211124 -0.0023613675 0.00067425846 -389.35412 0 424800 -389.35412 -389.35412 0.00024618787 0.00024813301 0.000246073 0.00024435761 -389.35412 0 424842 -389.35412 -389.35412 1.7012605e-05 1.8061707e-05 2.4909238e-05 8.066871e-06 -389.35412 0 Loop time of 0.492123 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 = -389.35107833 -389.354121443 -389.354121443 Force two-norm initial, final = 0.576948 5.39454e-08 Force max component initial, final = 0.477434 2.95859e-08 Final line search alpha, max atom move = 1 2.95859e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4135 | 0.4135 | 0.4135 | 0.0 | 84.02 Neigh | 0.010115 | 0.010115 | 0.010115 | 0.0 | 2.06 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 3.28 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.15 Other | | 0.05149 | | | 10.46 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 424842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424842 -389.26396 -389.26396 205.64192 75.250244 18.43666 523.23885 -389.26396 0 424900 -389.26816 -389.26816 -35.870021 -39.384005 -54.986187 -13.239872 -389.26816 0 425000 -389.26823 -389.26823 0.8971865 0.48549413 0.96373572 1.2423296 -389.26823 0 425100 -389.26823 -389.26823 1.0760514 0.99254641 1.4906154 0.74499234 -389.26823 0 425200 -389.26824 -389.26824 -3.3175495 -4.1147583 -3.1097995 -2.7280908 -389.26824 0 425300 -389.26824 -389.26824 -0.0049596915 -0.035480588 -0.010913265 0.031514779 -389.26824 0 425400 -389.26824 -389.26824 -0.0021358334 -0.0045754591 -0.0014102111 -0.00042182983 -389.26824 0 425500 -389.26824 -389.26824 3.0906447e-06 -0.00019922474 0.0001814184 2.7078276e-05 -389.26824 0 425600 -389.26824 -389.26824 8.8569495e-06 8.5653593e-06 7.4218152e-06 1.0583674e-05 -389.26824 0 425700 -389.26824 -389.26824 -5.2705843e-10 -8.4062576e-07 -2.3460664e-07 1.0736512e-06 -389.26824 0 425800 -389.26824 -389.26824 6.8876005e-08 9.7382434e-07 2.0077423e-06 -2.7749386e-06 -389.26824 0 425900 -389.26824 -389.26824 7.794266e-09 8.0063457e-08 1.8969359e-07 -2.4637425e-07 -389.26824 0 425996 -389.26824 -389.26824 2.0895793e-07 6.4410601e-08 5.0119283e-07 6.127034e-08 -389.26824 0 Loop time of 0.745229 on 1 procs for 1154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263962434 -389.268235745 -389.268235745 Force two-norm initial, final = 0.677676 6.06026e-10 Force max component initial, final = 0.621477 5.95471e-10 Final line search alpha, max atom move = 1 5.95471e-10 Iterations, force evaluations = 1154 2307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6147 | 0.6147 | 0.6147 | 0.0 | 82.48 Neigh | 0.025683 | 0.025683 | 0.025683 | 0.0 | 3.45 Comm | 0.025503 | 0.025503 | 0.025503 | 0.0 | 3.42 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.15 Other | | 0.07806 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 425996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425996 -389.16408 -389.16408 231.45315 35.606935 38.225154 620.52735 -389.16408 0 426000 -389.16517 -389.16517 -199.52445 -464.17035 -500.21408 365.81109 -389.16517 0 426100 -389.1694 -389.1694 1.0034746 -2.1531195 4.1880917 0.97545155 -389.1694 0 426200 -389.16941 -389.16941 -0.035866468 -0.0067402278 -0.044044938 -0.056814239 -389.16941 0 426300 -389.16941 -389.16941 0.078073384 -0.089968652 0.42471907 -0.10053027 -389.16941 0 426400 -389.16941 -389.16941 -0.0090147675 -0.010395681 -0.008314449 -0.0083341729 -389.16941 0 426500 -389.16941 -389.16941 -0.00054024698 -0.0025560179 -0.00074664664 0.0016819236 -389.16941 0 426519 -389.16941 -389.16941 0.00053563532 0.00049124091 0.00051385096 0.0006018141 -389.16941 0 Loop time of 0.39802 on 1 procs for 523 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 = -389.164083489 -389.169414712 -389.169414712 Force two-norm initial, final = 0.789671 1.34847e-06 Force max component initial, final = 0.737224 7.14858e-07 Final line search alpha, max atom move = 1 7.14858e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31101 | 0.31101 | 0.31101 | 0.0 | 78.14 Neigh | 0.031867 | 0.031867 | 0.031867 | 0.0 | 8.01 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 3.61 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.13 Other | | 0.04015 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426519 -389.06101 -389.06101 271.22013 61.973233 72.438199 679.24897 -389.06101 0 426600 -389.06684 -389.06684 6.3755464 6.3310825 5.7447689 7.0507879 -389.06684 0 426700 -389.06697 -389.06697 -0.039210049 -1.6938947 1.1644396 0.41182497 -389.06697 0 426800 -389.06697 -389.06697 -0.041509881 -0.076201692 -0.056240188 0.0079122374 -389.06697 0 426900 -389.06697 -389.06697 0.074254966 0.082456618 0.025215347 0.11509293 -389.06697 0 427000 -389.06697 -389.06697 0.00060626309 0.0007010417 0.001724559 -0.0006068114 -389.06697 0 427100 -389.06697 -389.06697 -0.00012827966 0.0002714916 9.4570276e-05 -0.00075090084 -389.06697 0 427200 -389.06697 -389.06697 -0.0015863758 -0.0015452904 -0.0016257599 -0.0015880771 -389.06697 0 427211 -389.06697 -389.06697 0.00076981521 0.00043878173 0.00048659101 0.0013840729 -389.06697 0 Loop time of 0.482094 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 = -389.061012551 -389.066972025 -389.066972025 Force two-norm initial, final = 0.861811 1.82704e-06 Force max component initial, final = 0.807247 1.64461e-06 Final line search alpha, max atom move = 1 1.64461e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37503 | 0.37503 | 0.37503 | 0.0 | 77.79 Neigh | 0.04062 | 0.04062 | 0.04062 | 0.0 | 8.43 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 3.64 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.14 Other | | 0.04811 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 128 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427211 -388.96412 -388.96412 344.90975 183.15396 120.30421 731.2711 -388.96412 0 427300 -388.97092 -388.97092 -2.4824268 35.743895 1.3037786 -44.494954 -388.97092 0 427400 -388.97097 -388.97097 -1.3454485 -1.3864791 -1.3550955 -1.2947711 -388.97097 0 427500 -388.97097 -388.97097 0.21558445 0.37398959 0.29079223 -0.01802846 -388.97097 0 427600 -388.97097 -388.97097 -0.010332943 -0.016637314 -0.0011655728 -0.013195942 -388.97097 0 427700 -388.97097 -388.97097 -0.00025249027 -0.0015340851 0.00040963047 0.00036698385 -388.97097 0 427800 -388.97097 -388.97097 -5.9815333e-06 1.6555214e-05 5.6734302e-05 -9.1234116e-05 -388.97097 0 427900 -388.97097 -388.97097 -7.3805503e-08 -6.3835504e-08 -1.3065242e-07 -2.6928585e-08 -388.97097 0 428000 -388.97097 -388.97097 -2.6947557e-09 -1.0487655e-08 3.6527993e-09 -1.2494113e-09 -388.97097 0 428099 -388.97097 -388.97097 1.3493076e-08 1.7314281e-08 1.4622886e-08 8.5420613e-09 -388.97097 0 Loop time of 0.567238 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 = -388.964119521 -388.970974921 -388.970974921 Force two-norm initial, final = 0.949451 2.97864e-11 Force max component initial, final = 0.869436 2.05977e-11 Final line search alpha, max atom move = 1 2.05977e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45698 | 0.45698 | 0.45698 | 0.0 | 80.56 Neigh | 0.033565 | 0.033565 | 0.033565 | 0.0 | 5.92 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 3.45 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.14 Other | | 0.0562 | | | 9.91 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: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 106 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428099 -388.88466 -388.88466 410.70102 313.67318 163.60659 754.82329 -388.88466 0 428100 -388.88492 -388.88492 -166.41728 -233.34491 -321.52634 55.619422 -388.88492 0 428200 -388.89232 -388.89232 -25.302949 -17.721321 -3.0579539 -55.129571 -388.89232 0 428300 -388.89248 -388.89248 -2.0241176 -2.6190493 -0.44557958 -3.007724 -388.89248 0 428400 -388.89248 -388.89248 0.75530402 1.327802 -1.275284 2.2133941 -388.89248 0 428500 -388.89248 -388.89248 0.083126096 0.091237709 0.076214153 0.081926427 -388.89248 0 428593 -388.89248 -388.89248 0.029819033 0.033540126 0.028677316 0.027239657 -388.89248 0 Loop time of 0.333508 on 1 procs for 494 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884661618 -388.892479652 -388.892479652 Force two-norm initial, final = 1.02667 7.38614e-05 Force max component initial, final = 0.897978 3.99299e-05 Final line search alpha, max atom move = 1 3.99299e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25329 | 0.25329 | 0.25329 | 0.0 | 75.95 Neigh | 0.036438 | 0.036438 | 0.036438 | 0.0 | 10.93 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 3.68 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.14 Other | | 0.03098 | | | 9.29 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: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 116 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 : 428593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428593 -388.82628 -388.82628 272.13463 111.66146 106.39587 598.34655 -388.82628 0 428600 -388.82901 -388.82901 8.6454024 -23.290032 -18.087148 67.313387 -388.82901 0 428700 -388.83175 -388.83175 -13.615657 -1.3794531 -39.042252 -0.42526484 -388.83175 0 428800 -388.83185 -388.83185 3.031435 1.4777071 3.7162655 3.9003323 -388.83185 0 428900 -388.83185 -388.83185 0.22575451 0.025321595 0.4022711 0.24967083 -388.83185 0 429000 -388.83185 -388.83185 0.011699973 0.092105137 -0.019871149 -0.03713407 -388.83185 0 429100 -388.83185 -388.83185 0.00011263412 -0.00028102687 0.00026489521 0.00035403402 -388.83185 0 429106 -388.83185 -388.83185 0.00026917623 0.00017024611 0.00016028574 0.00047699683 -388.83185 0 Loop time of 0.349042 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.82628102 -388.831848856 -388.831848856 Force two-norm initial, final = 0.7618 1.97459e-06 Force max component initial, final = 0.7124 5.67791e-07 Final line search alpha, max atom move = 1 5.67791e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27627 | 0.27627 | 0.27627 | 0.0 | 79.15 Neigh | 0.024848 | 0.024848 | 0.024848 | 0.0 | 7.12 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 3.51 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.14 Other | | 0.03505 | | | 10.04 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: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 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 : 429106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429106 -388.78104 -388.78104 171.73852 116.80451 61.954269 336.45677 -388.78104 0 429200 -388.78331 -388.78331 12.588108 12.004364 19.611551 6.1484105 -388.78331 0 429300 -388.78335 -388.78335 -0.58097975 -0.18298419 -0.17553601 -1.3844191 -388.78335 0 429400 -388.78335 -388.78335 0.064482394 1.2784148 -1.1837222 0.098754646 -388.78335 0 429500 -388.78335 -388.78335 0.020243545 -0.0011668239 0.13047643 -0.068578966 -388.78335 0 429600 -388.78335 -388.78335 0.030154261 0.17544694 -0.16650425 0.081520085 -388.78335 0 429700 -388.78335 -388.78335 0.0042352874 0.011367753 0.033879046 -0.032540937 -388.78335 0 429800 -388.78335 -388.78335 0.0022903227 -0.0064330842 0.0061144612 0.0071895912 -388.78335 0 429900 -388.78335 -388.78335 0.00017684511 -0.0034719599 0.0050548619 -0.0010523667 -388.78335 0 430000 -388.78335 -388.78335 1.8887641e-05 1.1616074e-05 6.3294037e-06 3.8717445e-05 -388.78335 0 430100 -388.78335 -388.78335 4.3314735e-07 5.7931704e-08 4.3954575e-07 8.0196461e-07 -388.78335 0 430200 -388.78335 -388.78335 -2.2495972e-08 -2.2833336e-08 -2.9897062e-08 -1.4757517e-08 -388.78335 0 430300 -388.78335 -388.78335 1.8489258e-09 2.3331098e-09 2.1326948e-09 1.0809727e-09 -388.78335 0 430387 -388.78335 -388.78335 -1.9808881e-09 7.6659021e-11 -6.0810674e-09 6.1744084e-11 -388.78335 0 Loop time of 0.824839 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781036927 -388.783348047 -388.783348047 Force two-norm initial, final = 0.454315 7.77478e-12 Force max component initial, final = 0.400847 7.24816e-12 Final line search alpha, max atom move = 1 7.24816e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67315 | 0.67315 | 0.67315 | 0.0 | 81.61 Neigh | 0.037656 | 0.037656 | 0.037656 | 0.0 | 4.57 Comm | 0.028131 | 0.028131 | 0.028131 | 0.0 | 3.41 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.15 Other | | 0.08451 | | | 10.25 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 106 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 : 430387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430387 -388.74637 -388.74637 190.04889 227.05107 57.661562 285.43406 -388.74637 0 430400 -388.74783 -388.74783 6.0177201 3.6022785 15.990457 -1.5395755 -388.74783 0 430500 -388.74833 -388.74833 1.6230534 4.0232232 -0.26712197 1.113059 -388.74833 0 430600 -388.74834 -388.74834 -0.04752831 -0.49866061 0.29329955 0.062776129 -388.74834 0 430700 -388.74834 -388.74834 -0.1145192 -0.11229842 0.0043182146 -0.2355774 -388.74834 0 430800 -388.74834 -388.74834 0.004607273 0.0094723119 0.010034589 -0.0056850819 -388.74834 0 430803 -388.74834 -388.74834 0.00099385273 0.010444588 0.0030490249 -0.010512055 -388.74834 0 Loop time of 0.358678 on 1 procs for 416 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 = -388.746371144 -388.748343929 -388.748343929 Force two-norm initial, final = 0.456902 1.83213e-05 Force max component initial, final = 0.340182 1.25292e-05 Final line search alpha, max atom move = 1 1.25292e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29339 | 0.29339 | 0.29339 | 0.0 | 81.80 Neigh | 0.022437 | 0.022437 | 0.022437 | 0.0 | 6.26 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 3.04 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03139 | | | 8.75 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: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 430803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430803 -388.72888 -388.72888 189.38768 327.27391 47.395323 193.49381 -388.72888 0 430900 -388.73003 -388.73003 2.585279 -3.0009011 0.51208875 10.244649 -388.73003 0 431000 -388.73007 -388.73007 -0.35720855 -0.35214601 -0.37761343 -0.3418662 -388.73007 0 431100 -388.73007 -388.73007 -0.51164061 -0.37164696 -0.65162573 -0.51164915 -388.73007 0 431200 -388.73007 -388.73007 0.028355916 0.08925256 -0.070994964 0.066810151 -388.73007 0 431300 -388.73007 -388.73007 0.07912676 0.083953501 0.080144916 0.073281864 -388.73007 0 431400 -388.73007 -388.73007 -0.00022420392 -8.4848439e-05 -0.00046005455 -0.00012770877 -388.73007 0 431500 -388.73007 -388.73007 -1.7984164e-08 -1.1270704e-05 2.0315841e-05 -9.0990904e-06 -388.73007 0 431534 -388.73007 -388.73007 2.040586e-07 -5.6765449e-07 7.5992918e-07 4.1990111e-07 -388.73007 0 Loop time of 0.457169 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.728882812 -388.730067832 -388.730067832 Force two-norm initial, final = 0.464842 1.35421e-09 Force max component initial, final = 0.390211 9.06588e-10 Final line search alpha, max atom move = 1 9.06588e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37208 | 0.37208 | 0.37208 | 0.0 | 81.39 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 4.76 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 3.47 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.15 Other | | 0.04668 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 431534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431534 -388.72439 -388.72439 0.8248262 15.784823 2.6164779 -15.926823 -388.72439 0 431600 -388.72441 -388.72441 -0.11700637 -0.23666766 -0.3492417 0.23489025 -388.72441 0 431694 -388.72441 -388.72441 0.085760069 0.094639992 0.11017167 0.052468542 -388.72441 0 Loop time of 0.0919521 on 1 procs for 160 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.72438875 -388.724405638 -388.724405638 Force two-norm initial, final = 0.0306269 0.000188443 Force max component initial, final = 0.0189974 0.000131414 Final line search alpha, max atom move = 1 0.000131414 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076681 | 0.076681 | 0.076681 | 0.0 | 83.39 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 2.57 Comm | 0.003196 | 0.003196 | 0.003196 | 0.0 | 3.48 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.16 Other | | 0.009552 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 431694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431694 -388.72758 -388.72758 -54.050598 -15.541134 -44.846966 -101.76369 -388.72758 0 431700 -388.72764 -388.72764 32.044693 15.598718 32.288971 48.246389 -388.72764 0 431800 -388.72774 -388.72774 0.92261383 0.31590807 1.5173554 0.93457801 -388.72774 0 431900 -388.72774 -388.72774 0.010980487 -0.0012661096 0.0014292558 0.032778315 -388.72774 0 432000 -388.72774 -388.72774 -7.590504e-06 0.0024676247 -0.0029278071 0.00043741084 -388.72774 0 432091 -388.72774 -388.72774 0.00048133969 -0.00085043624 -0.003948329 0.0062427843 -388.72774 0 Loop time of 0.253764 on 1 procs for 397 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727583067 -388.727743395 -388.727743395 Force two-norm initial, final = 0.135765 9.20763e-06 Force max component initial, final = 0.121385 7.44671e-06 Final line search alpha, max atom move = 1 7.44671e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20629 | 0.20629 | 0.20629 | 0.0 | 81.29 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 4.59 Comm | 0.008848 | 0.008848 | 0.008848 | 0.0 | 3.49 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.14 Other | | 0.02656 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 432091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432091 -388.74326 -388.74326 -233.43648 -324.48946 -89.58833 -286.23164 -388.74326 0 432100 -388.74419 -388.74419 -175.12212 -302.40844 -71.76569 -151.19222 -388.74419 0 432200 -388.74497 -388.74497 -0.21710462 1.2011298 -1.0267569 -0.82568677 -388.74497 0 432300 -388.745 -388.745 -0.91216699 -0.87573147 -1.608852 -0.25191754 -388.745 0 432400 -388.745 -388.745 -0.40087348 -0.45834616 -0.37023682 -0.37403746 -388.745 0 432500 -388.745 -388.745 0.15232824 0.22527374 0.12318924 0.10852174 -388.745 0 432600 -388.745 -388.745 -0.0018234148 0.068956865 -0.02048371 -0.053943399 -388.745 0 432700 -388.745 -388.745 -0.0036985548 -0.0044993626 -0.0068819546 0.00028565281 -388.745 0 432800 -388.745 -388.745 -0.0046204052 -0.0039986896 -0.0052183164 -0.0046442095 -388.745 0 432900 -388.745 -388.745 -2.9982615e-07 -1.854662e-06 9.6434741e-07 -9.1638252e-09 -388.745 0 432988 -388.745 -388.745 -3.0871295e-08 -3.7419407e-08 -2.0844765e-08 -3.4349714e-08 -388.745 0 Loop time of 0.521008 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.74326372 -388.744999023 -388.744999023 Force two-norm initial, final = 0.534668 1.13745e-10 Force max component initial, final = 0.386999 4.46189e-11 Final line search alpha, max atom move = 1 4.46189e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43813 | 0.43813 | 0.43813 | 0.0 | 84.09 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 2.30 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.32 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.15 Other | | 0.05266 | | | 10.11 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 432988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432988 -388.77776 -388.77776 -227.14678 -238.62978 -93.588503 -349.22204 -388.77776 0 433000 -388.77952 -388.77952 35.119298 33.145906 34.928935 37.283053 -388.77952 0 433100 -388.78012 -388.78012 12.844949 17.176747 10.353301 11.0048 -388.78012 0 433200 -388.78012 -388.78012 -0.10826356 0.54686499 -1.2486253 0.37696958 -388.78012 0 433300 -388.78012 -388.78012 -0.058973612 -0.13978362 -0.067075296 0.029938077 -388.78012 0 433400 -388.78012 -388.78012 0.014694126 0.038015475 -0.0022578732 0.0083247754 -388.78012 0 433500 -388.78012 -388.78012 0.0022919872 0.010610376 0.0015300607 -0.0052644752 -388.78012 0 433600 -388.78012 -388.78012 0.0013502389 0.0031209398 -0.0013003221 0.0022300989 -388.78012 0 433700 -388.78012 -388.78012 -2.598596e-05 -2.5550384e-05 0.00019178496 -0.00024419245 -388.78012 0 433800 -388.78012 -388.78012 0.0002036204 -1.8668441e-05 0.00037864162 0.00025088803 -388.78012 0 433900 -388.78012 -388.78012 3.0975888e-09 -4.0269536e-09 7.5597403e-09 5.7599796e-09 -388.78012 0 433967 -388.78012 -388.78012 -2.6385769e-08 -2.2892409e-08 -2.5881787e-08 -3.0383111e-08 -388.78012 0 Loop time of 0.606599 on 1 procs for 979 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777761935 -388.780124216 -388.780124216 Force two-norm initial, final = 0.531097 5.51827e-11 Force max component initial, final = 0.416293 3.6217e-11 Final line search alpha, max atom move = 1 3.6217e-11 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50382 | 0.50382 | 0.50382 | 0.0 | 83.06 Neigh | 0.018137 | 0.018137 | 0.018137 | 0.0 | 2.99 Comm | 0.020389 | 0.020389 | 0.020389 | 0.0 | 3.36 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.15 Other | | 0.06317 | | | 10.41 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 433967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433967 -388.82679 -388.82679 -191.81321 -117.19474 -90.846728 -367.39815 -388.82679 0 434000 -388.82907 -388.82907 -24.148187 6.3487425 -69.342552 -9.4507499 -388.82907 0 434100 -388.82926 -388.82926 1.356938 -2.6686114 2.0160477 4.7233776 -388.82926 0 434200 -388.82926 -388.82926 0.11302061 0.06013501 0.18046575 0.098461068 -388.82926 0 434300 -388.82926 -388.82926 0.21311028 -0.096953651 0.31979914 0.41648535 -388.82926 0 434400 -388.82926 -388.82926 0.047558377 0.15343048 0.0251006 -0.035855948 -388.82926 0 434500 -388.82926 -388.82926 0.055216563 0.025238002 0.049424037 0.090987649 -388.82926 0 434600 -388.82926 -388.82926 0.029408229 0.027899278 0.027899379 0.032426028 -388.82926 0 434700 -388.82926 -388.82926 -0.020965504 -0.0097589489 -0.019668366 -0.033469196 -388.82926 0 434800 -388.82926 -388.82926 -0.0010638552 -0.001035562 -0.0012335317 -0.00092247184 -388.82926 0 434900 -388.82926 -388.82926 -1.5748486e-07 2.3662192e-06 -3.70297e-06 8.6429622e-07 -388.82926 0 435000 -388.82926 -388.82926 -2.7658869e-07 -2.1903418e-07 -5.0793038e-07 -1.028015e-07 -388.82926 0 435075 -388.82926 -388.82926 3.8046378e-08 2.6200731e-08 2.1315233e-08 6.6623171e-08 -388.82926 0 Loop time of 0.649993 on 1 procs for 1108 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826785653 -388.829264418 -388.829264418 Force two-norm initial, final = 0.492865 9.65821e-11 Force max component initial, final = 0.437765 7.93866e-11 Final line search alpha, max atom move = 1 7.93866e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54095 | 0.54095 | 0.54095 | 0.0 | 83.22 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 3.15 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 3.32 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.14 Other | | 0.06587 | | | 10.13 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 64 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 : 435075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435075 -388.88592 -388.88592 -199.65707 -98.450811 -89.693427 -410.82697 -388.88592 0 435100 -388.88866 -388.88866 32.329416 19.82281 20.992625 56.172812 -388.88866 0 435200 -388.88896 -388.88896 -0.73924984 4.2199322 -3.3768189 -3.0608628 -388.88896 0 435300 -388.88897 -388.88897 0.14201714 0.18596108 0.13860376 0.10148657 -388.88897 0 435400 -388.88897 -388.88897 -0.41725033 -0.57358756 -0.56484819 -0.11331525 -388.88897 0 435500 -388.88897 -388.88897 0.014232929 -0.021661653 0.0039389067 0.060421532 -388.88897 0 435600 -388.88897 -388.88897 -0.0014442684 0.028376705 -0.0255312 -0.0071783105 -388.88897 0 435700 -388.88897 -388.88897 -0.019803138 -0.046018827 0.016971095 -0.030361681 -388.88897 0 435800 -388.88897 -388.88897 0.0020402189 0.0020610055 0.0021316256 0.0019280257 -388.88897 0 435870 -388.88897 -388.88897 0.00053735055 0.00056975837 0.00054325745 0.00049903582 -388.88897 0 Loop time of 0.4746 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 = -388.885924592 -388.88896932 -388.88896932 Force two-norm initial, final = 0.540539 1.11163e-06 Force max component initial, final = 0.489336 6.78398e-07 Final line search alpha, max atom move = 1 6.78398e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38601 | 0.38601 | 0.38601 | 0.0 | 81.33 Neigh | 0.024824 | 0.024824 | 0.024824 | 0.0 | 5.23 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 3.42 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.15 Other | | 0.0467 | | | 9.84 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 435870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435870 -388.95581 -388.95581 -303.36173 -267.92511 -125.33029 -516.8298 -388.95581 0 435900 -388.96025 -388.96025 6.1807692 5.1695816 13.085501 0.28722479 -388.96025 0 436000 -388.96053 -388.96053 2.0748407 1.4201584 -0.27558889 5.0799525 -388.96053 0 436100 -388.96054 -388.96054 -0.07990753 -0.011889009 -0.1027414 -0.12509217 -388.96054 0 436200 -388.96054 -388.96054 -0.14607188 0.0017987507 -0.26985824 -0.17015615 -388.96054 0 436300 -388.96054 -388.96054 0.62196865 0.65445202 0.5470694 0.66438452 -388.96054 0 436400 -388.96054 -388.96054 0.015629492 0.035870039 -0.0088853107 0.019903748 -388.96054 0 436500 -388.96054 -388.96054 -0.00016556467 0.00012899435 -0.0078356015 0.0072099132 -388.96054 0 436600 -388.96054 -388.96054 -1.5644795e-06 0.00020192568 -0.00017716657 -2.9452551e-05 -388.96054 0 436700 -388.96054 -388.96054 5.563364e-05 4.6261395e-05 6.5523428e-05 5.5116097e-05 -388.96054 0 436800 -388.96054 -388.96054 -4.8164395e-08 -3.3279945e-07 1.7842357e-07 9.8826861e-09 -388.96054 0 436873 -388.96054 -388.96054 3.8310384e-09 -1.5230347e-08 2.0787997e-09 2.4644662e-08 -388.96054 0 Loop time of 0.607932 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955813484 -388.960541871 -388.960541871 Force two-norm initial, final = 0.7398 3.69788e-11 Force max component initial, final = 0.615375 2.93405e-11 Final line search alpha, max atom move = 1 2.93405e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49525 | 0.49525 | 0.49525 | 0.0 | 81.46 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 5.01 Comm | 0.020722 | 0.020722 | 0.020722 | 0.0 | 3.41 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.14 Other | | 0.06048 | | | 9.95 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436873 -389.04073 -389.04073 -281.4846 -215.9896 -102.09188 -526.37232 -389.04073 0 436900 -389.04549 -389.04549 112.43827 142.53261 45.096123 149.68609 -389.04549 0 437000 -389.04608 -389.04608 1.1177941 6.4131239 6.1362189 -9.1959606 -389.04608 0 437100 -389.04611 -389.04611 -0.064939283 0.89592971 -0.60797996 -0.48276759 -389.04611 0 437200 -389.04611 -389.04611 -0.028540951 0.94747236 -0.38832708 -0.64476813 -389.04611 0 437300 -389.04612 -389.04612 -0.3078361 -0.2534904 -0.36011393 -0.30990396 -389.04612 0 437400 -389.04612 -389.04612 -0.0036311392 -0.0032864698 -0.0055504014 -0.0020565463 -389.04612 0 437500 -389.04612 -389.04612 -0.0088898987 -0.0028107735 -0.010114339 -0.013744584 -389.04612 0 437540 -389.04612 -389.04612 -0.002353007 0.0020233902 -0.012118416 0.0030360048 -389.04612 0 Loop time of 0.422637 on 1 procs for 667 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 = -389.040727645 -389.046115249 -389.046115249 Force two-norm initial, final = 0.723978 1.6046e-05 Force max component initial, final = 0.626415 1.44117e-05 Final line search alpha, max atom move = 1 1.44117e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32684 | 0.32684 | 0.32684 | 0.0 | 77.33 Neigh | 0.039293 | 0.039293 | 0.039293 | 0.0 | 9.30 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 3.66 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.14 Other | | 0.04036 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 126 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 : 437540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437540 -389.1373 -389.1373 -329.28746 -151.42286 -61.273375 -775.16615 -389.1373 0 437600 -389.14468 -389.14468 -92.875143 -49.938891 -84.780722 -143.90581 -389.14468 0 437700 -389.14495 -389.14495 0.22166935 0.26427904 0.25171924 0.14900976 -389.14495 0 437800 -389.14495 -389.14495 -0.084792589 -0.1097788 -0.2782233 0.13362433 -389.14495 0 437900 -389.14495 -389.14495 -0.15072874 -0.36803226 -0.47412387 0.38996992 -389.14495 0 438000 -389.14495 -389.14495 0.0035903384 0.005416328 0.0057410713 -0.00038638415 -389.14495 0 438077 -389.14495 -389.14495 0.0061532471 0.035122506 -0.016375398 -0.00028736686 -389.14495 0 Loop time of 0.341281 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 = -389.137301601 -389.144952234 -389.144952234 Force two-norm initial, final = 0.974728 4.65299e-05 Force max component initial, final = 0.921974 4.17468e-05 Final line search alpha, max atom move = 1 4.17468e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2602 | 0.2602 | 0.2602 | 0.0 | 76.24 Neigh | 0.035823 | 0.035823 | 0.035823 | 0.0 | 10.50 Comm | 0.01268 | 0.01268 | 0.01268 | 0.0 | 3.72 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 | | 0.03204 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 112 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 : 438077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438077 -389.24114 -389.24114 -259.75306 -64.32553 -29.558681 -685.37496 -389.24114 0 438100 -389.2465 -389.2465 20.974365 60.501224 59.221844 -56.799974 -389.2465 0 438200 -389.24735 -389.24735 -2.3735501 -1.9727088 -2.6792179 -2.4687235 -389.24735 0 438300 -389.24737 -389.24737 -0.11589779 -0.52579819 -0.30591528 0.48402011 -389.24737 0 438400 -389.24737 -389.24737 0.40882831 1.6427007 -0.48622303 0.070007215 -389.24737 0 438500 -389.24737 -389.24737 0.027211626 -0.068200606 -0.018072443 0.16790793 -389.24737 0 438600 -389.24737 -389.24737 -0.00086653212 -0.024576967 0.11735187 -0.095374499 -389.24737 0 438656 -389.24737 -389.24737 0.032870601 0.024887368 0.046741593 0.026982842 -389.24737 0 Loop time of 0.381228 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241135617 -389.247373584 -389.247373584 Force two-norm initial, final = 0.856147 8.27709e-05 Force max component initial, final = 0.814688 5.55307e-05 Final line search alpha, max atom move = 1 5.55307e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29021 | 0.29021 | 0.29021 | 0.0 | 76.12 Neigh | 0.039675 | 0.039675 | 0.039675 | 0.0 | 10.41 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03647 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 132 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438656 -389.3371 -389.3371 -232.49261 -85.590949 -45.052136 -566.83474 -389.3371 0 438700 -389.34162 -389.34162 0.20872223 -13.206297 6.9495211 6.8829428 -389.34162 0 438800 -389.34183 -389.34183 -0.95276536 -0.080118767 2.0868121 -4.8649894 -389.34183 0 438900 -389.34183 -389.34183 -0.13340497 0.6185168 -0.69621533 -0.32251639 -389.34183 0 439000 -389.34183 -389.34183 0.0052960751 0.0090829829 0.032822405 -0.026017162 -389.34183 0 439100 -389.34183 -389.34183 0.0081676031 -0.0097223668 0.089787542 -0.055562366 -389.34183 0 439200 -389.34183 -389.34183 0.00065799903 -0.013204196 0.010861247 0.0043169457 -389.34183 0 439300 -389.34183 -389.34183 0.00041429088 -0.0081015386 0.0045694471 0.0047749641 -389.34183 0 439392 -389.34183 -389.34183 -2.7451335e-07 -1.7605354e-07 -7.2656032e-06 6.6181167e-06 -389.34183 0 Loop time of 0.526272 on 1 procs for 736 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337097238 -389.341827591 -389.341827591 Force two-norm initial, final = 0.722811 1.19894e-07 Force max component initial, final = 0.673497 3.68163e-08 Final line search alpha, max atom move = 1 3.68163e-08 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41395 | 0.41395 | 0.41395 | 0.0 | 78.66 Neigh | 0.03826 | 0.03826 | 0.03826 | 0.0 | 7.27 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 3.60 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.14 Other | | 0.05429 | | | 10.32 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 110 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 : 439392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439392 -389.41272 -389.41272 -212.2393 -129.9494 -88.497412 -418.27109 -389.41272 0 439400 -389.41517 -389.41517 40.075992 32.528954 28.135455 59.563568 -389.41517 0 439500 -389.41593 -389.41593 2.4928208 7.82748 -2.8924011 2.5433835 -389.41593 0 439600 -389.41594 -389.41594 -0.87895406 -2.3572684 0.16520777 -0.44480155 -389.41594 0 439700 -389.41594 -389.41594 -0.17925017 -0.065346756 -0.34571139 -0.12669236 -389.41594 0 439800 -389.41594 -389.41594 0.02504482 0.025321974 0.023834378 0.025978107 -389.41594 0 439900 -389.41594 -389.41594 0.0010557673 -0.0037900415 0.0029117415 0.0040456018 -389.41594 0 440000 -389.41594 -389.41594 -0.00014010309 -0.00025803027 -9.1185627e-05 -7.1093359e-05 -389.41594 0 440100 -389.41594 -389.41594 4.8298787e-06 2.4323667e-06 1.6794255e-06 1.0377844e-05 -389.41594 0 440200 -389.41594 -389.41594 3.6198908e-08 5.3568668e-08 7.8190056e-08 -2.3162e-08 -389.41594 0 440300 -389.41594 -389.41594 7.7020249e-10 -4.5321204e-09 7.2775903e-09 -4.3486239e-10 -389.41594 0 440323 -389.41594 -389.41594 5.1861081e-09 5.8022148e-09 4.5265121e-09 5.2295975e-09 -389.41594 0 Loop time of 0.58375 on 1 procs for 931 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 = -389.412715177 -389.415940628 -389.415940628 Force two-norm initial, final = 0.566967 1.27917e-11 Force max component initial, final = 0.496822 6.88944e-12 Final line search alpha, max atom move = 1 6.88944e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47468 | 0.47468 | 0.47468 | 0.0 | 81.31 Neigh | 0.0273 | 0.0273 | 0.0273 | 0.0 | 4.68 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 3.42 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.14 Other | | 0.06076 | | | 10.41 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 440323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440323 -389.46074 -389.46074 -86.742005 -26.925732 -44.299142 -189.00114 -389.46074 0 440400 -389.46191 -389.46191 -2.7952401 -1.8506603 -2.9587378 -3.5763223 -389.46191 0 440500 -389.46192 -389.46192 -0.047652518 0.5094961 0.57340961 -1.2258633 -389.46192 0 440600 -389.46192 -389.46192 0.26680792 -0.036366459 0.47164798 0.36514224 -389.46192 0 440700 -389.46192 -389.46192 -0.0090109483 -0.21849004 0.21710581 -0.025648614 -389.46192 0 440800 -389.46192 -389.46192 0.011123362 0.011984511 0.010796892 0.010588684 -389.46192 0 440900 -389.46192 -389.46192 0.00036388593 0.00035242628 0.00042847466 0.00031075687 -389.46192 0 440923 -389.46192 -389.46192 -0.00011813455 -0.00015631538 -0.00012105815 -7.7030114e-05 -389.46192 0 Loop time of 0.351831 on 1 procs for 600 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 = -389.460739487 -389.461919718 -389.461919718 Force two-norm initial, final = 0.264019 2.95002e-07 Force max component initial, final = 0.22443 1.85577e-07 Final line search alpha, max atom move = 1 1.85577e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28057 | 0.28057 | 0.28057 | 0.0 | 79.75 Neigh | 0.02462 | 0.02462 | 0.02462 | 0.0 | 7.00 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 3.52 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.15 Other | | 0.03362 | | | 9.56 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: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440923 -389.47472 -389.47472 8.4656988 61.243749 5.1023118 -40.948964 -389.47472 0 441000 -389.47475 -389.47475 -1.0111081 -1.8794543 0.32110014 -1.4749702 -389.47475 0 441100 -389.47475 -389.47475 -0.2098228 -0.1490059 -0.10921184 -0.37125067 -389.47475 0 441200 -389.47475 -389.47475 -0.43077114 -0.72232857 -0.1133274 -0.45665746 -389.47475 0 441300 -389.47475 -389.47475 -0.024636289 -0.020826854 -0.0271704 -0.025911611 -389.47475 0 441400 -389.47475 -389.47475 -0.0079480917 -0.016120026 -0.0015805735 -0.0061436752 -389.47475 0 441500 -389.47475 -389.47475 -0.00017392728 0.00042813806 -0.00074482824 -0.00020509166 -389.47475 0 441600 -389.47475 -389.47475 -0.00013235419 -4.4334422e-05 -0.00018615547 -0.00016657267 -389.47475 0 441700 -389.47475 -389.47475 1.5481802e-05 1.6250292e-05 1.3336965e-05 1.6858148e-05 -389.47475 0 441800 -389.47475 -389.47475 -6.0557667e-09 -6.6390839e-09 -1.7222857e-08 5.6946404e-09 -389.47475 0 441813 -389.47475 -389.47475 4.4882246e-09 6.990931e-09 7.427337e-10 5.7310092e-09 -389.47475 0 Loop time of 0.501019 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474719052 -389.474752734 -389.474752734 Force two-norm initial, final = 0.0899442 1.24725e-11 Force max component initial, final = 0.072714 8.29967e-12 Final line search alpha, max atom move = 1 8.29967e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42829 | 0.42829 | 0.42829 | 0.0 | 85.48 Neigh | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 0.66 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 3.26 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.15 Other | | 0.05217 | | | 10.41 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: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 441813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441813 -389.45362 -389.45362 -9.5376765 40.845693 -80.574164 11.115442 -389.45362 0 441900 -389.45406 -389.45406 0.0098697329 0.020199997 0.010088108 -0.00067890622 -389.45406 0 442000 -389.45406 -389.45406 -0.00020096362 -0.00024508739 -0.00019818717 -0.00015961628 -389.45406 0 442016 -389.45406 -389.45406 0.00019155395 0.00021328977 0.00018489198 0.00017648011 -389.45406 0 Loop time of 0.125751 on 1 procs for 203 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 = -389.453620426 -389.45406205 -389.45406205 Force two-norm initial, final = 0.140492 3.9839e-07 Force max component initial, final = 0.095666 2.53224e-07 Final line search alpha, max atom move = 1 2.53224e-07 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1049 | 0.1049 | 0.1049 | 0.0 | 83.42 Neigh | 0.0033634 | 0.0033634 | 0.0033634 | 0.0 | 2.67 Comm | 0.004231 | 0.004231 | 0.004231 | 0.0 | 3.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.14 Other | | 0.01305 | | | 10.37 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 442016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442016 -389.40299 -389.40299 95.517075 81.798161 -44.872949 249.62601 -389.40299 0 442100 -389.40469 -389.40469 -1.521052 -15.908577 6.2042954 5.1411256 -389.40469 0 442200 -389.4047 -389.4047 -0.068121221 -0.080725265 -0.10938636 -0.014252034 -389.4047 0 442300 -389.4047 -389.4047 -0.0042001236 0.01371517 0.012050855 -0.038366395 -389.4047 0 442400 -389.4047 -389.4047 2.9690006e-06 0.0027032728 -0.0056634612 0.0029690954 -389.4047 0 442500 -389.4047 -389.4047 6.3928938e-06 8.2236244e-06 5.8967543e-06 5.0583028e-06 -389.4047 0 442600 -389.4047 -389.4047 -3.4284891e-09 -3.696497e-08 -4.3376378e-08 7.005588e-08 -389.4047 0 442700 -389.4047 -389.4047 1.5262494e-08 1.5316609e-08 1.5749529e-08 1.4721344e-08 -389.4047 0 442800 -389.4047 -389.4047 1.0848813e-08 7.943221e-09 1.7811672e-08 6.7915457e-09 -389.4047 0 442862 -389.4047 -389.4047 -3.3548952e-09 -7.9295633e-09 -2.3611309e-09 2.2600854e-10 -389.4047 0 Loop time of 0.51467 on 1 procs for 846 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402988524 -389.4046981 -389.4046981 Force two-norm initial, final = 0.356636 1.0098e-11 Force max component initial, final = 0.296379 9.41604e-12 Final line search alpha, max atom move = 1 9.41604e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42408 | 0.42408 | 0.42408 | 0.0 | 82.40 Neigh | 0.018823 | 0.018823 | 0.018823 | 0.0 | 3.66 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 3.43 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.14 Other | | 0.05322 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 442862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442862 -389.33059 -389.33059 155.53973 47.74191 18.590114 400.28716 -389.33059 0 442900 -389.33334 -389.33334 12.168369 11.796561 11.881574 12.826973 -389.33334 0 443000 -389.33347 -389.33347 -2.5253577 1.3139255 -13.796179 4.9061802 -389.33347 0 443100 -389.33347 -389.33347 -0.26655614 -0.4477854 -0.15803442 -0.19384861 -389.33347 0 443200 -389.33347 -389.33347 -0.12103526 -0.21085367 -0.14089803 -0.011354077 -389.33347 0 443300 -389.33347 -389.33347 0.088349662 0.087402404 0.10885102 0.06879556 -389.33347 0 443400 -389.33347 -389.33347 -0.048209136 -0.047243552 -0.041009775 -0.05637408 -389.33347 0 443500 -389.33347 -389.33347 -0.016068157 -0.0046266521 0.074796304 -0.11837412 -389.33347 0 443600 -389.33347 -389.33347 -7.9246357e-05 -0.011486426 0.014972417 -0.0037237299 -389.33347 0 443681 -389.33347 -389.33347 0.00038966167 0.00038667731 0.00088372973 -0.00010142204 -389.33347 0 Loop time of 0.532248 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330587617 -389.33347008 -389.33347008 Force two-norm initial, final = 0.522232 1.68253e-06 Force max component initial, final = 0.475324 1.04964e-06 Final line search alpha, max atom move = 1 1.04964e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43012 | 0.43012 | 0.43012 | 0.0 | 80.81 Neigh | 0.026828 | 0.026828 | 0.026828 | 0.0 | 5.04 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 3.51 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.14 Other | | 0.05571 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 80 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 : 443681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443681 -389.24491 -389.24491 203.0906 35.098772 64.44382 509.72922 -389.24491 0 443700 -389.24836 -389.24836 -8.9397469 -40.901958 -10.480014 24.562731 -389.24836 0 443800 -389.24879 -389.24879 5.5250036 10.837293 0.88697441 4.8507437 -389.24879 0 443900 -389.24879 -389.24879 -0.006084112 -0.19961622 0.16641826 0.014945629 -389.24879 0 444000 -389.24879 -389.24879 -0.046063754 -0.027248123 -0.11736669 0.0064235486 -389.24879 0 444100 -389.24879 -389.24879 0.0058817457 0.020602807 -0.043722145 0.040764574 -389.24879 0 444165 -389.24879 -389.24879 0.0017438802 0.0020201509 0.0015959426 0.0016155471 -389.24879 0 Loop time of 0.313369 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244907807 -389.248793467 -389.248793467 Force two-norm initial, final = 0.654928 3.61549e-06 Force max component initial, final = 0.605417 2.40039e-06 Final line search alpha, max atom move = 1 2.40039e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25409 | 0.25409 | 0.25409 | 0.0 | 81.08 Neigh | 0.015538 | 0.015538 | 0.015538 | 0.0 | 4.96 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 3.49 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.14 Other | | 0.03228 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 53 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 : 444165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444165 -389.19336 -389.19336 145.44598 9.1673573 79.080106 348.09048 -389.19336 0 444200 -389.19478 -389.19478 13.487476 8.2447994 17.086751 15.130878 -389.19478 0 444300 -389.19487 -389.19487 -1.0000079 -0.12905747 -1.6893307 -1.1816355 -389.19487 0 444400 -389.19487 -389.19487 0.68579259 0.6465834 0.85009748 0.56069689 -389.19487 0 444500 -389.19487 -389.19487 0.11253845 0.15680054 0.084385266 0.096429536 -389.19487 0 444600 -389.19487 -389.19487 0.00088056421 -0.0024218861 0.0011248802 0.0039386985 -389.19487 0 444648 -389.19487 -389.19487 0.0013529551 0.00303168 0.0048711281 -0.0038439428 -389.19487 0 Loop time of 0.305338 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 = -389.193361651 -389.194872875 -389.194872875 Force two-norm initial, final = 0.446277 8.62814e-06 Force max component initial, final = 0.413558 5.78835e-06 Final line search alpha, max atom move = 1 5.78835e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24021 | 0.24021 | 0.24021 | 0.0 | 78.67 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 7.72 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 3.60 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.15 Other | | 0.03002 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 444648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444648 -389.09536 -389.09536 270.09463 74.826876 116.99573 618.46127 -389.09536 0 444700 -389.1002 -389.1002 -20.137027 26.279716 -57.713191 -28.977607 -389.1002 0 444800 -389.10041 -389.10041 0.88743322 0.79042672 1.0212424 0.85063055 -389.10041 0 444900 -389.10041 -389.10041 0.18479333 0.167225 0.20634318 0.1808118 -389.10041 0 445000 -389.10041 -389.10041 0.19194511 -0.35958417 0.24226542 0.69315407 -389.10041 0 445100 -389.10041 -389.10041 0.0047376325 0.0045701461 -0.027888515 0.037531266 -389.10041 0 445200 -389.10041 -389.10041 0.024456083 0.04399863 -0.031689394 0.061059012 -389.10041 0 445300 -389.10041 -389.10041 -0.00025284594 0.0058434272 -0.0030714114 -0.0035305537 -389.10041 0 445363 -389.10041 -389.10041 1.4181501e-05 0.00013235668 7.2627775e-05 -0.00016243995 -389.10041 0 Loop time of 0.442122 on 1 procs for 715 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095361273 -389.100412639 -389.100412639 Force two-norm initial, final = 0.796294 1.94187e-06 Force max component initial, final = 0.734932 5.05467e-07 Final line search alpha, max atom move = 1 5.05467e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35662 | 0.35662 | 0.35662 | 0.0 | 80.66 Neigh | 0.025052 | 0.025052 | 0.025052 | 0.0 | 5.67 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 3.53 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Other | | 0.04409 | | | 9.97 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 445363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445363 -389.00759 -389.00759 330.6314 184.31545 152.59634 654.98239 -389.00759 0 445400 -389.01276 -389.01276 -4.2300556 0.44399628 -3.2448941 -9.8892689 -389.01276 0 445500 -389.01318 -389.01318 -0.052027354 0.32658274 -0.47579854 -0.0068662621 -389.01318 0 445600 -389.01318 -389.01318 -0.013370748 -0.064337081 0.012804623 0.011420213 -389.01318 0 445700 -389.01318 -389.01318 0.040370314 0.022105691 0.043963352 0.055041898 -389.01318 0 445800 -389.01318 -389.01318 0.00023063989 0.00024440191 0.00023773714 0.00020978061 -389.01318 0 445900 -389.01318 -389.01318 -1.6608312e-08 -1.6310325e-08 -2.2246286e-08 -1.1268326e-08 -389.01318 0 446000 -389.01318 -389.01318 -1.7437385e-09 1.2416659e-09 -1.5794599e-09 -4.8934216e-09 -389.01318 0 446100 -389.01318 -389.01318 6.1838814e-09 4.7050663e-09 -1.717275e-09 1.5563853e-08 -389.01318 0 446167 -389.01318 -389.01318 -2.1441066e-09 -2.6206802e-09 -3.6994111e-09 -1.1222853e-10 -389.01318 0 Loop time of 0.489496 on 1 procs for 804 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 = -389.007588735 -389.01318435 -389.01318435 Force two-norm initial, final = 0.86703 6.53345e-12 Force max component initial, final = 0.778644 4.40065e-12 Final line search alpha, max atom move = 1 4.40065e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 81.32 Neigh | 0.025198 | 0.025198 | 0.025198 | 0.0 | 5.15 Comm | 0.016833 | 0.016833 | 0.016833 | 0.0 | 3.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.14 Other | | 0.04856 | | | 9.92 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 83 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 : 446167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446167 -388.93641 -388.93641 338.30392 240.5562 149.6414 624.71416 -388.93641 0 446200 -388.94127 -388.94127 0.31037651 1.3544092 7.3166449 -7.7399246 -388.94127 0 446300 -388.94168 -388.94168 0.23420597 -0.090684259 -0.29914766 1.0924498 -388.94168 0 446400 -388.9417 -388.9417 1.5513169 2.9847721 0.19799737 1.4711813 -388.9417 0 446500 -388.9417 -388.9417 1.4095655 2.5702102 1.1496554 0.50883101 -388.9417 0 446600 -388.9417 -388.9417 0.06036413 -0.15908687 0.10103212 0.23914714 -388.9417 0 446700 -388.9417 -388.9417 0.15500049 0.15245412 0.039371643 0.27317571 -388.9417 0 446800 -388.9417 -388.9417 0.028424182 0.10549876 -0.011999606 -0.0082266104 -388.9417 0 446900 -388.9417 -388.9417 0.064590221 0.190816 -0.070495923 0.073450584 -388.9417 0 447000 -388.9417 -388.9417 7.2369998e-05 -0.00011836467 0.00017550995 0.00015996471 -388.9417 0 447100 -388.9417 -388.9417 0.00010681984 -6.9641819e-06 0.00022866475 9.8758955e-05 -388.9417 0 447200 -388.9417 -388.9417 7.2525709e-07 3.4718196e-06 -1.4465436e-06 1.5049526e-07 -388.9417 0 447300 -388.9417 -388.9417 -2.5426157e-07 -1.252887e-07 -2.7775592e-07 -3.5974009e-07 -388.9417 0 447394 -388.9417 -388.9417 -1.9706212e-09 -2.1545616e-09 -3.6048044e-09 -1.5249772e-10 -388.9417 0 Loop time of 0.757082 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936409178 -388.94170083 -388.94170083 Force two-norm initial, final = 0.846565 1.099e-11 Force max component initial, final = 0.743067 4.29101e-12 Final line search alpha, max atom move = 1 4.29101e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 81.25 Neigh | 0.038013 | 0.038013 | 0.038013 | 0.0 | 5.02 Comm | 0.026689 | 0.026689 | 0.026689 | 0.0 | 3.53 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.15 Other | | 0.07592 | | | 10.03 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: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 118 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 : 447394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447394 -388.88143 -388.88143 193.30035 29.343038 78.358348 472.19966 -388.88143 0 447400 -388.88315 -388.88315 -278.16889 -364.20978 -338.68891 -131.60799 -388.88315 0 447500 -388.88462 -388.88462 2.5148466 16.350681 -1.2133648 -7.5927769 -388.88462 0 447600 -388.88467 -388.88467 4.3945231 5.4114199 8.291315 -0.51916565 -388.88467 0 447700 -388.88467 -388.88467 0.31367438 -0.10041204 0.64280773 0.39862744 -388.88467 0 447800 -388.88467 -388.88467 0.34018134 0.0024020805 0.82800668 0.19013524 -388.88467 0 447900 -388.88467 -388.88467 0.066824362 0.052282165 0.15260659 -0.004415671 -388.88467 0 448000 -388.88467 -388.88467 0.1679621 0.32467567 0.1286227 0.050587934 -388.88467 0 448100 -388.88467 -388.88467 0.010992936 0.13674474 -0.065305039 -0.038460891 -388.88467 0 448200 -388.88467 -388.88467 -0.027461053 -0.0013593753 -0.059771559 -0.021252224 -388.88467 0 448250 -388.88467 -388.88467 -0.0039175196 0.0075408986 -0.011708981 -0.0075844766 -388.88467 0 Loop time of 0.525235 on 1 procs for 856 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 = -388.881433583 -388.884666494 -388.884666494 Force two-norm initial, final = 0.593094 1.89621e-05 Force max component initial, final = 0.562005 1.39439e-05 Final line search alpha, max atom move = 1 1.39439e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42232 | 0.42232 | 0.42232 | 0.0 | 80.41 Neigh | 0.03178 | 0.03178 | 0.03178 | 0.0 | 6.05 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 3.49 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.15 Other | | 0.05186 | | | 9.87 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: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 448250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448250 -388.83863 -388.83863 182.84183 77.784062 62.942548 407.79887 -388.83863 0 448300 -388.84099 -388.84099 4.7404664 -22.035587 30.727508 5.5294781 -388.84099 0 448400 -388.8413 -388.8413 -0.89324864 0.92633169 -2.7893501 -0.81672748 -388.8413 0 448500 -388.84131 -388.84131 -0.72692988 -1.0645016 -0.31316884 -0.80311917 -388.84131 0 448600 -388.84131 -388.84131 -0.24980461 0.03014423 -0.62959623 -0.14996182 -388.84131 0 448700 -388.84131 -388.84131 -0.0060727224 -0.0035738342 -0.0092658969 -0.005378436 -388.84131 0 448800 -388.84131 -388.84131 -0.001249024 -0.0014681007 -0.0011237681 -0.0011552031 -388.84131 0 448900 -388.84131 -388.84131 -1.8261455e-05 0.00010439055 0.00010664774 -0.00026582265 -388.84131 0 449000 -388.84131 -388.84131 2.7607608e-07 -7.1613101e-07 6.427192e-07 9.0164005e-07 -388.84131 0 449100 -388.84131 -388.84131 -5.5576446e-09 -2.3870333e-08 2.7363617e-09 4.4610374e-09 -388.84131 0 449118 -388.84131 -388.84131 9.4057884e-09 1.6480283e-08 8.1182315e-10 1.0925259e-08 -388.84131 0 Loop time of 0.51569 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838631901 -388.841307786 -388.841307786 Force two-norm initial, final = 0.51624 2.44991e-11 Force max component initial, final = 0.485579 1.96328e-11 Final line search alpha, max atom move = 1 1.96328e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41944 | 0.41944 | 0.41944 | 0.0 | 81.34 Neigh | 0.026248 | 0.026248 | 0.026248 | 0.0 | 5.09 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 3.45 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.04 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.14 Other | | 0.05131 | | | 9.95 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 449118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449118 -388.81233 -388.81233 142.95348 207.96728 27.459823 193.43334 -388.81233 0 449200 -388.81329 -388.81329 -21.463736 -26.070769 -16.813247 -21.507191 -388.81329 0 449300 -388.8133 -388.8133 -0.32139168 -0.55563525 0.34455427 -0.75309407 -388.8133 0 449400 -388.8133 -388.8133 -0.031555518 -0.032008281 -0.03694971 -0.025708563 -388.8133 0 449500 -388.8133 -388.8133 -0.22362148 -0.048220288 -0.25149032 -0.37115384 -388.8133 0 449600 -388.8133 -388.8133 -0.00011317684 -0.000677958 -0.00072351919 0.0010619467 -388.8133 0 449643 -388.8133 -388.8133 0.00013020365 -0.00014157757 -0.0002953486 0.00082753712 -388.8133 0 Loop time of 0.306021 on 1 procs for 525 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 = -388.812329512 -388.813301889 -388.813301889 Force two-norm initial, final = 0.352375 2.88539e-06 Force max component initial, final = 0.247749 9.85934e-07 Final line search alpha, max atom move = 1 9.85934e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25153 | 0.25153 | 0.25153 | 0.0 | 82.19 Neigh | 0.01248 | 0.01248 | 0.01248 | 0.0 | 4.08 Comm | 0.010526 | 0.010526 | 0.010526 | 0.0 | 3.44 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.14 Other | | 0.03098 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 449643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449643 -388.80156 -388.80156 99.139947 195.97021 12.718201 88.731429 -388.80156 0 449700 -388.80185 -388.80185 4.2119525 2.5816796 1.4129417 8.6412363 -388.80185 0 449800 -388.80186 -388.80186 -2.0295642 -1.6960568 -1.6081926 -2.7844431 -388.80186 0 449900 -388.80186 -388.80186 -1.1430755 -0.72440934 -1.4407509 -1.2640664 -388.80186 0 450000 -388.80186 -388.80186 0.25684098 -1.0468198 -0.63365623 2.4509989 -388.80186 0 450100 -388.80186 -388.80186 0.00055987993 -0.033820604 0.043540743 -0.008040499 -388.80186 0 450200 -388.80186 -388.80186 -0.00013488759 -0.00029263069 -7.9086528e-05 -3.2945549e-05 -388.80186 0 450300 -388.80186 -388.80186 1.0537164e-07 -1.8323536e-07 -5.4423562e-07 1.0435859e-06 -388.80186 0 450317 -388.80186 -388.80186 -3.5767087e-07 -7.65548e-07 -7.2642462e-07 4.1896002e-07 -388.80186 0 Loop time of 0.38462 on 1 procs for 674 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 = -388.801561302 -388.801862687 -388.801862687 Force two-norm initial, final = 0.261908 4.14303e-09 Force max component initial, final = 0.233524 9.52264e-10 Final line search alpha, max atom move = 1 9.52264e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32335 | 0.32335 | 0.32335 | 0.0 | 84.07 Neigh | 0.0081215 | 0.0081215 | 0.0081215 | 0.0 | 2.11 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 3.38 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.15 Other | | 0.03944 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 450317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450317 -388.80131 -388.80131 -31.974305 0.2512326 -20.616125 -75.558022 -388.80131 0 450400 -388.80135 -388.80135 0.26940745 3.4269583 -4.0463508 1.4276148 -388.80135 0 450500 -388.80135 -388.80135 -0.077431119 -0.30130609 0.27056304 -0.20155031 -388.80135 0 450552 -388.80135 -388.80135 -0.047439898 -0.081002881 -0.036007722 -0.025309091 -388.80135 0 Loop time of 0.151517 on 1 procs for 235 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801310892 -388.801349743 -388.801349743 Force two-norm initial, final = 0.0937805 0.000110872 Force max component initial, final = 0.0900534 9.65343e-05 Final line search alpha, max atom move = 1 9.65343e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1246 | 0.1246 | 0.1246 | 0.0 | 82.24 Neigh | 0.0053105 | 0.0053105 | 0.0053105 | 0.0 | 3.50 Comm | 0.0052452 | 0.0052452 | 0.0052452 | 0.0 | 3.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.15 Other | | 0.01609 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 450552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450552 -388.81172 -388.81172 -156.79112 -194.50118 -54.357826 -221.51435 -388.81172 0 450600 -388.81237 -388.81237 -30.779101 -35.056459 -4.3919817 -52.888862 -388.81237 0 450700 -388.81241 -388.81241 -0.30435094 -0.44152401 -0.1586622 -0.3128666 -388.81241 0 450800 -388.81242 -388.81242 0.025351227 -0.17691238 0.31775357 -0.064787515 -388.81242 0 450900 -388.81242 -388.81242 -0.24626209 0.45427252 -0.6434731 -0.54958568 -388.81242 0 451000 -388.81242 -388.81242 -0.0016732858 -0.00044912463 -0.0067871058 0.0022163731 -388.81242 0 451039 -388.81242 -388.81242 0.0057385627 0.0073998757 0.0047420433 0.0050737692 -388.81242 0 Loop time of 0.294341 on 1 procs for 487 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.811723134 -388.81241628 -388.81241628 Force two-norm initial, final = 0.362591 1.21378e-05 Force max component initial, final = 0.263994 8.81802e-06 Final line search alpha, max atom move = 1 8.81802e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24194 | 0.24194 | 0.24194 | 0.0 | 82.20 Neigh | 0.012367 | 0.012367 | 0.012367 | 0.0 | 4.20 Comm | 0.0099576 | 0.0099576 | 0.0099576 | 0.0 | 3.38 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.14 Other | | 0.02959 | | | 10.05 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 Neighbor list builds = 42 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451039 -388.83952 -388.83952 -191.64625 -210.65628 -65.937376 -298.34511 -388.83952 0 451100 -388.84082 -388.84082 -14.535429 -35.117531 4.8839568 -13.372712 -388.84082 0 451200 -388.84087 -388.84087 -0.47814671 -0.57655879 -0.11376844 -0.74411289 -388.84087 0 451300 -388.84087 -388.84087 -0.14200923 -0.48675874 0.098323758 -0.037592702 -388.84087 0 451400 -388.84087 -388.84087 -0.0099531609 -0.0098700814 0.013531503 -0.033520905 -388.84087 0 451500 -388.84087 -388.84087 0.00052292897 0.00092788304 -0.00011453509 0.00075543897 -388.84087 0 451571 -388.84087 -388.84087 1.8721011e-05 2.0936293e-06 1.7981655e-05 3.608775e-05 -388.84087 0 Loop time of 0.312883 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839516485 -388.840871553 -388.840871553 Force two-norm initial, final = 0.453398 3.8588e-07 Force max component initial, final = 0.355455 6.76225e-08 Final line search alpha, max atom move = 1 6.76225e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2575 | 0.2575 | 0.2575 | 0.0 | 82.30 Neigh | 0.013083 | 0.013083 | 0.013083 | 0.0 | 4.18 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 3.38 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.14 Other | | 0.03118 | | | 9.97 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 451571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451571 -388.88193 -388.88193 -150.65895 -81.476503 -65.761564 -304.73878 -388.88193 0 451600 -388.88329 -388.88329 -2.7325021 -2.8238533 -2.5258936 -2.8477593 -388.88329 0 451700 -388.88339 -388.88339 9.9423972 12.46835 6.0837791 11.275062 -388.88339 0 451800 -388.8834 -388.8834 -0.32839737 0.32892509 -0.32319021 -0.99092699 -388.8834 0 451900 -388.8834 -388.8834 -0.16462999 0.48671729 -0.85944214 -0.12116511 -388.8834 0 452000 -388.8834 -388.8834 0.0060435059 -0.0048326297 0.026406266 -0.003443119 -388.8834 0 452100 -388.8834 -388.8834 0.0010548717 0.00082753097 0.0010749619 0.0012621221 -388.8834 0 452200 -388.8834 -388.8834 -0.00025244462 -0.00025473568 -0.00029573515 -0.00020686304 -388.8834 0 452300 -388.8834 -388.8834 4.276551e-05 1.1128463e-05 0.000134205 -1.7036935e-05 -388.8834 0 452400 -388.8834 -388.8834 -5.8315691e-09 -7.5289277e-09 5.4019333e-09 -1.5367713e-08 -388.8834 0 452405 -388.8834 -388.8834 2.4855281e-09 6.7721491e-08 -8.9382538e-08 2.9117631e-08 -388.8834 0 Loop time of 0.492548 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 = -388.881930867 -388.883399799 -388.883399799 Force two-norm initial, final = 0.40082 1.39148e-10 Force max component initial, final = 0.362952 1.06423e-10 Final line search alpha, max atom move = 1 1.06423e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40189 | 0.40189 | 0.40189 | 0.0 | 81.59 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 4.88 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 3.42 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.04 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.15 Other | | 0.04888 | | | 9.92 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 452405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452405 -388.9338 -388.9338 -152.42644 -36.841197 -78.185461 -342.25267 -388.9338 0 452500 -388.93571 -388.93571 -2.4119937 -2.6622714 -2.2737396 -2.2999701 -388.93571 0 452600 -388.93572 -388.93572 0.015163461 -0.07919957 -0.029183874 0.15387383 -388.93572 0 452700 -388.93572 -388.93572 -0.0027483363 -0.0030985979 -0.015773797 0.010627386 -388.93572 0 452800 -388.93572 -388.93572 -0.011842981 -0.0092239002 -0.016440014 -0.0098650297 -388.93572 0 452900 -388.93572 -388.93572 -6.3909544e-06 -0.00012672374 0.0002050142 -9.7463316e-05 -388.93572 0 453000 -388.93572 -388.93572 6.465058e-06 -9.8402477e-06 1.0339476e-05 1.8895946e-05 -388.93572 0 453100 -388.93572 -388.93572 -2.4841038e-09 -3.2876543e-09 -1.7726931e-09 -2.391964e-09 -388.93572 0 453200 -388.93572 -388.93572 -6.4522571e-10 -4.7159001e-09 -3.9454603e-09 6.7256832e-09 -388.93572 0 453243 -388.93572 -388.93572 -3.5773072e-09 -3.616499e-09 6.0623514e-09 -1.3177774e-08 -388.93572 0 Loop time of 0.484913 on 1 procs for 838 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 = -388.933801381 -388.935722551 -388.935722551 Force two-norm initial, final = 0.442345 1.83516e-11 Force max component initial, final = 0.407529 1.56922e-11 Final line search alpha, max atom move = 1 1.56922e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40623 | 0.40623 | 0.40623 | 0.0 | 83.77 Neigh | 0.012092 | 0.012092 | 0.012092 | 0.0 | 2.49 Comm | 0.016122 | 0.016122 | 0.016122 | 0.0 | 3.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.15 Other | | 0.0496 | | | 10.23 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 36 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 : 453243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453243 -388.99499 -388.99499 -274.49008 -234.18876 -133.59865 -455.68282 -388.99499 0 453300 -388.99831 -388.99831 4.239834 -5.7094115 7.9555145 10.473399 -388.99831 0 453400 -388.99841 -388.99841 0.33130085 0.90307896 0.097523455 -0.0066998623 -388.99841 0 453500 -388.99841 -388.99841 0.57103558 1.4812217 0.059662181 0.17222287 -388.99841 0 453600 -388.99841 -388.99841 -0.4420246 0.25014271 0.32549583 -1.9017123 -388.99841 0 453700 -388.99841 -388.99841 0.67148629 0.44835656 0.8276118 0.7384905 -388.99841 0 453800 -388.99841 -388.99841 0.20349606 0.14164277 0.21704057 0.25180484 -388.99841 0 453900 -388.99841 -388.99841 0.0077807827 0.007430812 0.009712452 0.0061990842 -388.99841 0 454000 -388.99841 -388.99841 -0.0066191156 0.023658297 -0.015752589 -0.027763055 -388.99841 0 454100 -388.99841 -388.99841 6.9478106e-05 0.00021589861 3.8068111e-05 -4.5532401e-05 -388.99841 0 454200 -388.99841 -388.99841 2.1634609e-05 -3.6757477e-05 8.4256824e-06 9.3235623e-05 -388.99841 0 454300 -388.99841 -388.99841 1.5897194e-07 3.6761592e-07 -4.2262116e-07 5.3192106e-07 -388.99841 0 454400 -388.99841 -388.99841 -3.0264482e-08 -6.853632e-08 8.2076315e-08 -1.0433344e-07 -388.99841 0 454478 -388.99841 -388.99841 1.3656208e-08 1.1970512e-08 1.4622505e-08 1.4375609e-08 -388.99841 0 Loop time of 0.72539 on 1 procs for 1235 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994993389 -388.9984077 -388.9984077 Force two-norm initial, final = 0.656873 2.89153e-11 Force max component initial, final = 0.542456 1.73984e-11 Final line search alpha, max atom move = 1 1.73984e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60568 | 0.60568 | 0.60568 | 0.0 | 83.50 Neigh | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.81 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 3.32 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.14 Other | | 0.07399 | | | 10.20 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 454478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454478 -389.06938 -389.06938 -283.05741 -221.32762 -135.49188 -492.35273 -389.06938 0 454500 -389.07313 -389.07313 -199.1845 -258.37963 -223.99239 -115.18147 -389.07313 0 454600 -389.07341 -389.07341 0.23911992 -1.7955539 0.85666373 1.6562499 -389.07341 0 454700 -389.07342 -389.07342 0.50429786 0.46650958 0.70537133 0.34101266 -389.07342 0 454800 -389.07342 -389.07342 -0.0278409 -0.028919945 -0.03354208 -0.021060675 -389.07342 0 454900 -389.07342 -389.07342 -0.00037032878 -0.00037155906 -0.00040711702 -0.00033231026 -389.07342 0 455000 -389.07342 -389.07342 -8.4296792e-06 -1.6000183e-05 -2.610729e-06 -6.6781253e-06 -389.07342 0 455100 -389.07342 -389.07342 3.61194e-09 -1.301955e-08 -3.812229e-08 6.197766e-08 -389.07342 0 455200 -389.07342 -389.07342 -5.1900958e-09 -2.6620065e-08 2.7447467e-08 -1.639769e-08 -389.07342 0 455235 -389.07342 -389.07342 8.2407748e-10 9.1472811e-10 4.3360852e-10 1.1238958e-09 -389.07342 0 Loop time of 0.483728 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069378436 -389.07341854 -389.07341854 Force two-norm initial, final = 0.694203 3.51429e-12 Force max component initial, final = 0.585859 1.33723e-12 Final line search alpha, max atom move = 1 1.33723e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38334 | 0.38334 | 0.38334 | 0.0 | 79.25 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 7.09 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.56 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.14 Other | | 0.04806 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 102 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 : 455235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455235 -389.15214 -389.15214 -341.2301 -182.3428 -107.32158 -734.02592 -389.15214 0 455300 -389.15861 -389.15861 10.297086 11.031614 22.32102 -2.4613754 -389.15861 0 455400 -389.15889 -389.15889 -0.85882523 -5.7730679 0.65278097 2.5438112 -389.15889 0 455500 -389.15889 -389.15889 -1.5039871 -3.5652734 -0.9413766 -0.00531122 -389.15889 0 455600 -389.1589 -389.1589 0.12693199 -1.2197254 -3.1616176 4.762139 -389.1589 0 455700 -389.1589 -389.1589 0.73103093 0.6774152 1.0447405 0.47093712 -389.1589 0 455800 -389.1589 -389.1589 0.85220127 0.87430189 0.50528084 1.1770211 -389.1589 0 455900 -389.1589 -389.1589 0.52351256 0.40962198 0.75070872 0.410207 -389.1589 0 456000 -389.1589 -389.1589 -0.065072803 -0.037026662 -0.18123996 0.023048212 -389.1589 0 456100 -389.1589 -389.1589 -0.01537946 -0.0090655461 0.007011062 -0.044083895 -389.1589 0 456134 -389.1589 -389.1589 0.0082717594 0.0088206382 0.015666386 0.00032825386 -389.1589 0 Loop time of 0.547285 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152135436 -389.158903547 -389.158903547 Force two-norm initial, final = 0.93737 2.34447e-05 Force max component initial, final = 0.873061 1.86192e-05 Final line search alpha, max atom move = 1 1.86192e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44346 | 0.44346 | 0.44346 | 0.0 | 81.03 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 5.44 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 3.46 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.14 Other | | 0.05414 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 97 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 : 456134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456134 -389.24416 -389.24416 -282.79057 -92.673924 -79.237569 -676.46023 -389.24416 0 456200 -389.24968 -389.24968 10.396673 9.656735 11.696193 9.8370903 -389.24968 0 456300 -389.24988 -389.24988 -3.2759611 -6.684261 -3.6985273 0.5549051 -389.24988 0 456400 -389.24989 -389.24989 -2.5269888 -0.91146065 -4.6587681 -2.0107376 -389.24989 0 456500 -389.24989 -389.24989 1.8362956 3.7979149 1.9669791 -0.25600736 -389.24989 0 456600 -389.24989 -389.24989 0.45411886 0.3711007 0.52249824 0.46875763 -389.24989 0 456700 -389.24989 -389.24989 0.17478816 0.18440233 0.16265875 0.17730341 -389.24989 0 456800 -389.24989 -389.24989 3.2481218e-05 0.00014638807 -0.00033306364 0.00028411923 -389.24989 0 456900 -389.24989 -389.24989 7.5105026e-07 -1.0094876e-05 -1.3575038e-05 2.5923065e-05 -389.24989 0 457000 -389.24989 -389.24989 7.6839295e-09 4.3087305e-09 1.301655e-08 5.7265077e-09 -389.24989 0 457026 -389.24989 -389.24989 1.9369782e-09 1.8220829e-09 2.6253154e-09 1.3635363e-09 -389.24989 0 Loop time of 0.655411 on 1 procs for 892 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 = -389.244160832 -389.249892053 -389.249892053 Force two-norm initial, final = 0.849375 5.55346e-12 Force max component initial, final = 0.804103 3.11896e-12 Final line search alpha, max atom move = 1 3.11896e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52655 | 0.52655 | 0.52655 | 0.0 | 80.34 Neigh | 0.047632 | 0.047632 | 0.047632 | 0.0 | 7.27 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 3.29 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.05869 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 133 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457026 -389.33086 -389.33086 -217.28865 -56.77082 -52.052274 -543.04287 -389.33086 0 457100 -389.33494 -389.33494 -7.7737045 -6.1744131 -11.240926 -5.9057742 -389.33494 0 457200 -389.33501 -389.33501 -10.249398 -8.1142157 -12.974861 -9.6591186 -389.33501 0 457300 -389.33502 -389.33502 0.41153173 0.38537185 0.1651079 0.68411544 -389.33502 0 457400 -389.33502 -389.33502 -0.0087042173 -0.014201851 0.056917392 -0.068828193 -389.33502 0 457500 -389.33502 -389.33502 -0.00027794857 -0.0098147867 0.0071011416 0.0018797995 -389.33502 0 457573 -389.33502 -389.33502 5.5891265e-05 -0.00059128337 -5.0381919e-05 0.00080933909 -389.33502 0 Loop time of 0.341631 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 = -389.330860966 -389.335020938 -389.335020938 Force two-norm initial, final = 0.685687 1.1963e-06 Force max component initial, final = 0.645219 9.61799e-07 Final line search alpha, max atom move = 1 9.61799e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26845 | 0.26845 | 0.26845 | 0.0 | 78.58 Neigh | 0.028088 | 0.028088 | 0.028088 | 0.0 | 8.22 Comm | 0.012153 | 0.012153 | 0.012153 | 0.0 | 3.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.13 Other | | 0.03241 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 457573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457573 -389.40116 -389.40116 -147.96051 -55.769529 -15.030218 -373.0818 -389.40116 0 457600 -389.40363 -389.40363 -13.796084 4.0977454 15.351651 -60.837648 -389.40363 0 457700 -389.40375 -389.40375 1.192117 1.4204278 1.0112041 1.1447193 -389.40375 0 457800 -389.40375 -389.40375 -0.13994064 -0.4337123 0.16810087 -0.15421049 -389.40375 0 457900 -389.40375 -389.40375 0.016024392 0.0095068947 0.027847791 0.010718492 -389.40375 0 458000 -389.40375 -389.40375 -0.00018921107 -0.0011133992 -0.00060508132 0.0011508473 -389.40375 0 458025 -389.40375 -389.40375 -6.5795191e-05 -0.00056266228 -0.00035071997 0.00071599668 -389.40375 0 Loop time of 0.29052 on 1 procs for 452 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401157469 -389.403754476 -389.403754476 Force two-norm initial, final = 0.482076 4.65783e-06 Force max component initial, final = 0.443137 1.32753e-06 Final line search alpha, max atom move = 1 1.32753e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22913 | 0.22913 | 0.22913 | 0.0 | 78.87 Neigh | 0.022854 | 0.022854 | 0.022854 | 0.0 | 7.87 Comm | 0.01024 | 0.01024 | 0.01024 | 0.0 | 3.52 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.14 Other | | 0.02781 | | | 9.57 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 458025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458025 -389.44642 -389.44642 -91.339512 -55.558642 -32.116223 -186.34367 -389.44642 0 458100 -389.44752 -389.44752 1.9030929 2.2767011 2.1884072 1.2441703 -389.44752 0 458200 -389.44753 -389.44753 -0.014436141 0.77238069 -0.54005997 -0.27562913 -389.44753 0 458300 -389.44753 -389.44753 -0.030929621 -0.054751679 -0.016687478 -0.021349706 -389.44753 0 458400 -389.44753 -389.44753 -0.034993452 -0.13190889 0.12113653 -0.094207993 -389.44753 0 458500 -389.44753 -389.44753 -0.0074569111 -0.0087331222 -0.0068845234 -0.0067530878 -389.44753 0 458600 -389.44753 -389.44753 -7.9387088e-06 -5.9518225e-05 5.9379307e-06 2.9764167e-05 -389.44753 0 458700 -389.44753 -389.44753 1.8877434e-08 3.0081622e-08 -2.7371863e-08 5.3922544e-08 -389.44753 0 458727 -389.44753 -389.44753 8.4316727e-09 1.0040174e-08 8.4495896e-09 6.8052541e-09 -389.44753 0 Loop time of 0.428145 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 = -389.446423422 -389.447528385 -389.447528385 Force two-norm initial, final = 0.263076 3.43063e-11 Force max component initial, final = 0.221285 1.19207e-11 Final line search alpha, max atom move = 1 1.19207e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35557 | 0.35557 | 0.35557 | 0.0 | 83.05 Neigh | 0.014293 | 0.014293 | 0.014293 | 0.0 | 3.34 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.33 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.16 Other | | 0.04321 | | | 10.09 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 458727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458727 -389.45985 -389.45985 -20.923057 11.880276 -23.354552 -51.294894 -389.45985 0 458800 -389.4599 -389.4599 0.50902383 0.5196196 1.0068317 0.00062018118 -389.4599 0 458900 -389.4599 -389.4599 0.49054967 0.78333026 1.0110641 -0.32274538 -389.4599 0 459000 -389.4599 -389.4599 0.6155986 -0.016517579 1.406972 0.45634132 -389.4599 0 459100 -389.4599 -389.4599 0.04980635 0.56186184 -0.1468965 -0.2655463 -389.4599 0 459200 -389.4599 -389.4599 0.0034723843 0.0015107883 0.0057519674 0.003154397 -389.4599 0 459300 -389.4599 -389.4599 3.4312507e-06 3.2712297e-05 -3.1698068e-06 -1.9248738e-05 -389.4599 0 459400 -389.4599 -389.4599 1.9674413e-07 1.7096853e-06 -4.9417549e-07 -6.2527745e-07 -389.4599 0 459500 -389.4599 -389.4599 6.3866389e-08 1.6764015e-07 -1.9443777e-08 4.3402793e-08 -389.4599 0 459538 -389.4599 -389.4599 -8.7737454e-09 -1.1951105e-08 2.4065107e-09 -1.6776642e-08 -389.4599 0 Loop time of 0.48926 on 1 procs for 811 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 = -389.459845688 -389.459897138 -389.459897138 Force two-norm initial, final = 0.0724031 3.08865e-11 Force max component initial, final = 0.0609046 1.99201e-11 Final line search alpha, max atom move = 1 1.99201e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4175 | 0.4175 | 0.4175 | 0.0 | 85.33 Neigh | 0.0046189 | 0.0046189 | 0.0046189 | 0.0 | 0.94 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.15 Other | | 0.05055 | | | 10.33 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 459538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459538 -389.43731 -389.43731 55.309987 92.531353 21.602482 51.796125 -389.43731 0 459600 -389.43792 -389.43792 0.36414369 0.27011494 0.44711612 0.37520002 -389.43792 0 459700 -389.43792 -389.43792 0.012357606 0.0087911992 0.036189204 -0.0079075836 -389.43792 0 459800 -389.43792 -389.43792 0.0092300708 0.0081973697 0.010159661 0.0093331811 -389.43792 0 459900 -389.43792 -389.43792 -0.0027700838 -0.002967306 -0.0028091852 -0.0025337603 -389.43792 0 460000 -389.43792 -389.43792 -1.3806332e-05 -9.1326169e-06 -1.4135797e-06 -3.08728e-05 -389.43792 0 460100 -389.43792 -389.43792 -3.1252584e-08 -4.305284e-08 -1.9370011e-08 -3.13349e-08 -389.43792 0 460200 -389.43792 -389.43792 -3.0539122e-09 -2.9896078e-09 -4.204737e-09 -1.9673918e-09 -389.43792 0 460234 -389.43792 -389.43792 -1.6015856e-08 -1.8526254e-08 -2.107725e-08 -8.444064e-09 -389.43792 0 Loop time of 0.398905 on 1 procs for 696 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 = -389.43730716 -389.43791961 -389.43791961 Force two-norm initial, final = 0.166302 4.00485e-11 Force max component initial, final = 0.109863 2.50262e-11 Final line search alpha, max atom move = 1 2.50262e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34358 | 0.34358 | 0.34358 | 0.0 | 86.13 Neigh | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.30 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.19 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.15 Other | | 0.04069 | | | 10.20 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 460234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460234 -389.38196 -389.38196 143.75499 116.05569 10.814314 304.39495 -389.38196 0 460300 -389.38412 -389.38412 -1.2984359 -3.0118214 -1.501846 0.61835983 -389.38412 0 460400 -389.38414 -389.38414 -0.36040231 -1.1350922 -0.29054436 0.34442959 -389.38414 0 460500 -389.38414 -389.38414 -0.025568764 -0.027239352 -0.024379094 -0.025087848 -389.38414 0 460595 -389.38414 -389.38414 -1.1373471e-06 2.1022753e-06 -3.3838659e-06 -2.1304508e-06 -389.38414 0 Loop time of 0.232519 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381959233 -389.384142238 -389.384142238 Force two-norm initial, final = 0.429738 4.16339e-07 Force max component initial, final = 0.36143 1.01692e-07 Final line search alpha, max atom move = 1 1.01692e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18515 | 0.18515 | 0.18515 | 0.0 | 79.63 Neigh | 0.016335 | 0.016335 | 0.016335 | 0.0 | 7.03 Comm | 0.008034 | 0.008034 | 0.008034 | 0.0 | 3.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.14 Other | | 0.02264 | | | 9.74 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460595 -389.30346 -389.30346 185.19042 62.881939 30.478201 462.21111 -389.30346 0 460600 -389.30598 -389.30598 -246.39569 -409.88729 -399.66862 70.368839 -389.30598 0 460700 -389.30702 -389.30702 -3.0353254 -1.5187643 -6.1308566 -1.4563552 -389.30702 0 460800 -389.30704 -389.30704 0.17472141 0.16428814 0.20062662 0.15924948 -389.30704 0 460900 -389.30704 -389.30704 0.093148226 0.13139339 0.10747854 0.040572752 -389.30704 0 461000 -389.30704 -389.30704 -0.0015603374 0.0058480331 -0.0128244 0.0022953551 -389.30704 0 461100 -389.30704 -389.30704 -1.1522378e-06 0.00083567051 -0.0014767892 0.00063766195 -389.30704 0 461200 -389.30704 -389.30704 6.8328568e-05 0.00017341886 5.419682e-05 -2.2629978e-05 -389.30704 0 461300 -389.30704 -389.30704 7.123906e-07 3.67115e-06 5.3113861e-06 -6.8453644e-06 -389.30704 0 461400 -389.30704 -389.30704 -7.9465018e-09 2.5482176e-08 -5.904873e-08 9.727048e-09 -389.30704 0 461500 -389.30704 -389.30704 -1.2427848e-09 9.0275433e-09 -5.7848567e-09 -6.9710411e-09 -389.30704 0 461552 -389.30704 -389.30704 4.450377e-09 -7.3234389e-10 6.9761992e-09 7.1072757e-09 -389.30704 0 Loop time of 0.590488 on 1 procs for 957 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303464681 -389.30703805 -389.30703805 Force two-norm initial, final = 0.60205 1.31059e-11 Force max component initial, final = 0.548916 8.43947e-12 Final line search alpha, max atom move = 1 8.43947e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49149 | 0.49149 | 0.49149 | 0.0 | 83.24 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 2.97 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 3.33 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.15 Other | | 0.06073 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 461552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461552 -389.21077 -389.21077 222.35945 35.868664 64.768981 566.4407 -389.21077 0 461600 -389.21528 -389.21528 4.3020937 1.2105454 7.3344989 4.3612366 -389.21528 0 461700 -389.21538 -389.21538 -0.79034249 -2.713221 0.50575669 -0.1635632 -389.21538 0 461800 -389.21538 -389.21538 -1.0223488 -0.6962973 -1.6189367 -0.75181251 -389.21538 0 461900 -389.21538 -389.21538 -0.055759581 0.022094494 -0.086590566 -0.10278267 -389.21538 0 462000 -389.21538 -389.21538 0.022210191 0.011214595 0.04138185 0.014034128 -389.21538 0 462100 -389.21538 -389.21538 0.00016800476 0.00013525379 8.3251969e-05 0.00028550854 -389.21538 0 462200 -389.21538 -389.21538 5.705835e-07 -9.0883981e-07 -9.1885841e-06 1.1809174e-05 -389.21538 0 462263 -389.21538 -389.21538 4.1161431e-08 1.9860959e-06 -1.3698566e-06 -4.9275499e-07 -389.21538 0 Loop time of 0.4161 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210766421 -389.215377204 -389.215377204 Force two-norm initial, final = 0.72603 3.02318e-09 Force max component initial, final = 0.672858 2.36026e-09 Final line search alpha, max atom move = 1 2.36026e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34626 | 0.34626 | 0.34626 | 0.0 | 83.21 Neigh | 0.013907 | 0.013907 | 0.013907 | 0.0 | 3.34 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 3.35 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.15 Other | | 0.04129 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 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 : 462263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462263 -389.11296 -389.11296 256.10509 50.306692 92.583721 625.42485 -389.11296 0 462300 -389.11788 -389.11788 16.261897 22.432025 11.494359 14.859306 -389.11788 0 462400 -389.11814 -389.11814 -0.19950699 0.26859601 -0.62777294 -0.23934404 -389.11814 0 462500 -389.11815 -389.11815 -0.4582705 -0.2908529 -0.4048785 -0.6790801 -389.11815 0 462600 -389.11815 -389.11815 -0.17459908 -0.29958819 0.09555975 -0.31976878 -389.11815 0 462700 -389.11815 -389.11815 0.066597155 0.096784355 0.092707827 0.010299282 -389.11815 0 462800 -389.11815 -389.11815 0.079606786 0.077450967 0.064992946 0.096376444 -389.11815 0 462900 -389.11815 -389.11815 0.0077606399 0.016015235 0.019434067 -0.012167383 -389.11815 0 463000 -389.11815 -389.11815 0.001017809 0.00069316643 0.00050026266 0.0018599978 -389.11815 0 463100 -389.11815 -389.11815 5.983183e-06 -7.7586517e-06 2.2653634e-05 3.054567e-06 -389.11815 0 463103 -389.11815 -389.11815 -5.7703379e-06 -1.0640049e-05 -9.900494e-06 3.2295289e-06 -389.11815 0 Loop time of 0.530649 on 1 procs for 840 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112958503 -389.118147688 -389.118147688 Force two-norm initial, final = 0.799116 1.79607e-08 Force max component initial, final = 0.743146 1.2649e-08 Final line search alpha, max atom move = 1 1.2649e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42721 | 0.42721 | 0.42721 | 0.0 | 80.51 Neigh | 0.031668 | 0.031668 | 0.031668 | 0.0 | 5.97 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 3.52 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.15 Other | | 0.05219 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 98 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 : 463103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463103 -389.01884 -389.01884 318.65829 149.40501 133.12753 673.44234 -389.01884 0 463200 -389.02461 -389.02461 2.9946053 22.28195 8.2127525 -21.510886 -389.02461 0 463300 -389.02467 -389.02467 -0.49272212 -1.085003 -0.32220659 -0.070956749 -389.02467 0 463400 -389.02467 -389.02467 -0.97624116 -1.2385641 -0.44717236 -1.242987 -389.02467 0 463500 -389.02467 -389.02467 -0.17738451 -0.21428985 -0.55724362 0.23937995 -389.02467 0 463600 -389.02467 -389.02467 -0.062458204 -0.11644087 -0.15036511 0.079431375 -389.02467 0 463700 -389.02467 -389.02467 -0.054016464 -0.15678496 0.12276166 -0.12802609 -389.02467 0 463800 -389.02467 -389.02467 -0.14419346 -0.20253765 -0.11416172 -0.11588101 -389.02467 0 463900 -389.02467 -389.02467 0.0057920313 -0.026805442 0.0092624028 0.034919133 -389.02467 0 463912 -389.02467 -389.02467 0.0012775609 -0.0016628733 0.0033075502 0.0021880059 -389.02467 0 Loop time of 0.508895 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 = -389.01883789 -389.024668373 -389.024668373 Force two-norm initial, final = 0.876189 7.00317e-06 Force max component initial, final = 0.800501 3.9339e-06 Final line search alpha, max atom move = 1 3.9339e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40574 | 0.40574 | 0.40574 | 0.0 | 79.73 Neigh | 0.035354 | 0.035354 | 0.035354 | 0.0 | 6.95 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 3.51 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.13 Other | | 0.04916 | | | 9.66 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 110 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 : 463912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463912 -388.9388 -388.9388 369.86976 258.40701 163.83497 687.36731 -388.9388 0 464000 -388.94505 -388.94505 -4.1294854 -3.4672845 -3.5526998 -5.3684718 -388.94505 0 464100 -388.94511 -388.94511 -0.20140318 -5.2813882 -4.3961696 9.0733482 -388.94511 0 464200 -388.94511 -388.94511 -0.069149457 -0.026474648 -0.12422846 -0.056745262 -388.94511 0 464300 -388.94511 -388.94511 -0.2504982 -0.45350261 -0.22906649 -0.068925494 -388.94511 0 464400 -388.94511 -388.94511 -0.0026203324 0.011802831 -0.0053718603 -0.014291968 -388.94511 0 464483 -388.94511 -388.94511 -0.001896322 -0.0016094941 -0.0019666308 -0.0021128412 -388.94511 0 Loop time of 0.357032 on 1 procs for 571 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 = -388.938803451 -388.945114059 -388.945114059 Force two-norm initial, final = 0.92947 3.93449e-06 Force max component initial, final = 0.817474 2.51271e-06 Final line search alpha, max atom move = 1 2.51271e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27783 | 0.27783 | 0.27783 | 0.0 | 77.82 Neigh | 0.033042 | 0.033042 | 0.033042 | 0.0 | 9.25 Comm | 0.012682 | 0.012682 | 0.012682 | 0.0 | 3.55 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.14 Other | | 0.03289 | | | 9.21 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: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 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 : 464483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464483 -388.87814 -388.87814 256.98339 102.757 107.41253 560.78065 -388.87814 0 464500 -388.8815 -388.8815 -18.800842 -4.0733271 -33.711743 -18.617456 -388.8815 0 464600 -388.88258 -388.88258 -14.022626 -26.437853 -10.386135 -5.2438897 -388.88258 0 464700 -388.88261 -388.88261 0.56385433 1.0247477 0.56238847 0.10442684 -388.88261 0 464800 -388.88261 -388.88261 0.1552955 0.17962008 0.20764253 0.078623879 -388.88261 0 464900 -388.88261 -388.88261 -0.046253297 0.0023904035 -0.13428883 -0.0068614691 -388.88261 0 464918 -388.88261 -388.88261 -0.015512807 0.0047025481 -0.0015777879 -0.049663181 -388.88261 0 Loop time of 0.289775 on 1 procs for 435 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878139929 -388.882608509 -388.882608509 Force two-norm initial, final = 0.716663 8.71156e-05 Force max component initial, final = 0.667381 5.90921e-05 Final line search alpha, max atom move = 1 5.90921e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22276 | 0.22276 | 0.22276 | 0.0 | 76.87 Neigh | 0.028672 | 0.028672 | 0.028672 | 0.0 | 9.89 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 3.60 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.14 Other | | 0.02741 | | | 9.46 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: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 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 : 464918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464918 -388.8303 -388.8303 202.36636 68.165912 78.254971 460.67821 -388.8303 0 465000 -388.83354 -388.83354 -3.3716871 -8.0350456 1.4174105 -3.4974263 -388.83354 0 465100 -388.83365 -388.83365 0.13411467 0.19041666 2.0187932 -1.8068658 -388.83365 0 465200 -388.83366 -388.83366 0.59972941 0.49305603 0.76279817 0.54333402 -388.83366 0 465300 -388.83366 -388.83366 2.0836119 2.2275206 2.4746292 1.5486859 -388.83366 0 465400 -388.83366 -388.83366 -0.013494586 -0.027989435 0.032149613 -0.044643934 -388.83366 0 465500 -388.83366 -388.83366 -0.00023646666 -0.0020438813 7.2011096e-06 0.0013272802 -388.83366 0 465600 -388.83366 -388.83366 0.002334069 0.0024477113 0.0025776701 0.0019768257 -388.83366 0 465700 -388.83366 -388.83366 6.7108393e-09 2.5031872e-08 -1.2762543e-08 7.8631892e-09 -388.83366 0 465789 -388.83366 -388.83366 6.4704758e-09 1.8940848e-09 5.8393608e-09 1.1677982e-08 -388.83366 0 Loop time of 0.541435 on 1 procs for 871 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 = -388.830300879 -388.833655795 -388.833655795 Force two-norm initial, final = 0.581408 2.21861e-11 Force max component initial, final = 0.54856 1.39032e-11 Final line search alpha, max atom move = 1 1.39032e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44301 | 0.44301 | 0.44301 | 0.0 | 81.82 Neigh | 0.02497 | 0.02497 | 0.02497 | 0.0 | 4.61 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 3.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.14 Other | | 0.05415 | | | 10.00 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 465789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465789 -388.79699 -388.79699 148.99338 172.40954 38.243765 236.32683 -388.79699 0 465800 -388.79803 -388.79803 28.12288 34.256517 11.02051 39.091613 -388.79803 0 465900 -388.79831 -388.79831 -12.150042 -16.483284 -12.685918 -7.2809253 -388.79831 0 466000 -388.79832 -388.79832 -1.2054405 -3.829297 0.56431681 -0.35134142 -388.79832 0 466100 -388.79832 -388.79832 -1.2708445 0.35818241 -1.9593395 -2.2113764 -388.79832 0 466200 -388.79833 -388.79833 0.11288976 0.043430217 0.22929164 0.065947405 -388.79833 0 466300 -388.79833 -388.79833 -0.022147311 0.013528706 -0.0070379966 -0.072932643 -388.79833 0 466400 -388.79833 -388.79833 -0.031779706 0.09178595 -0.091586152 -0.095538915 -388.79833 0 466500 -388.79833 -388.79833 -0.04724651 -0.033539251 -0.084998717 -0.023201561 -388.79833 0 466600 -388.79833 -388.79833 -0.00021916636 -0.0045061372 0.0052095954 -0.0013609573 -388.79833 0 466700 -388.79833 -388.79833 3.9508175e-07 9.1232131e-06 1.1572345e-06 -9.0952023e-06 -388.79833 0 466757 -388.79833 -388.79833 -1.1911066e-07 -1.6455464e-07 2.3313773e-07 -4.2591506e-07 -388.79833 0 Loop time of 0.5948 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796986687 -388.798326113 -388.798326113 Force two-norm initial, final = 0.367954 1.54247e-09 Force max component initial, final = 0.281549 5.07444e-10 Final line search alpha, max atom move = 1 5.07444e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4881 | 0.4881 | 0.4881 | 0.0 | 82.06 Neigh | 0.026453 | 0.026453 | 0.026453 | 0.0 | 4.45 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 3.36 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.14 Other | | 0.05923 | | | 9.96 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: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 466757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466757 -388.77855 -388.77855 167.52048 297.05271 31.844284 173.66444 -388.77855 0 466800 -388.77938 -388.77938 3.5361702 2.9740461 0.9271125 6.7073521 -388.77938 0 466900 -388.77942 -388.77942 0.18044092 -0.6174177 0.47157675 0.68716371 -388.77942 0 467000 -388.77942 -388.77942 0.1391846 0.25070093 0.97314803 -0.80629516 -388.77942 0 467100 -388.77942 -388.77942 0.022117869 0.14161505 -0.052920841 -0.022340597 -388.77942 0 467200 -388.77942 -388.77942 -0.03487568 0.07666181 -0.31977438 0.13848553 -388.77942 0 467300 -388.77942 -388.77942 0.037908208 0.050877685 0.035207134 0.027639805 -388.77942 0 467400 -388.77942 -388.77942 0.033079235 0.041747563 0.043616266 0.013873877 -388.77942 0 467500 -388.77942 -388.77942 -0.0086169452 -0.011798494 -0.0015250664 -0.012527275 -388.77942 0 467516 -388.77942 -388.77942 -0.0044324181 -0.0063874061 -0.00678938 -0.00012046825 -388.77942 0 Loop time of 0.434531 on 1 procs for 759 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 = -388.778553622 -388.779424756 -388.779424756 Force two-norm initial, final = 0.419773 3.3954e-05 Force max component initial, final = 0.354006 8.0951e-06 Final line search alpha, max atom move = 1 8.0951e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36937 | 0.36937 | 0.36937 | 0.0 | 85.00 Neigh | 0.0059693 | 0.0059693 | 0.0059693 | 0.0 | 1.37 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.27 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.16 Other | | 0.04413 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 467516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467516 -388.77422 -388.77422 -4.753129 10.163558 -0.29495964 -24.127985 -388.77422 0 467600 -388.77423 -388.77423 0.43719127 0.047894587 0.53584735 0.72783187 -388.77423 0 467700 -388.77423 -388.77423 0.052731102 0.043723113 0.093569409 0.020900784 -388.77423 0 467800 -388.77423 -388.77423 -0.00026114471 0.0024782231 -0.0010104426 -0.0022512147 -388.77423 0 467900 -388.77423 -388.77423 -1.1813893e-06 -7.1883801e-05 6.4595038e-05 3.7445951e-06 -388.77423 0 468000 -388.77423 -388.77423 -6.8884281e-08 -8.9489801e-08 -6.1977982e-08 -5.5185059e-08 -388.77423 0 468003 -388.77423 -388.77423 5.1892918e-08 6.6741705e-08 4.337154e-08 4.556551e-08 -388.77423 0 Loop time of 0.293468 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 = -388.774219007 -388.774233222 -388.774233222 Force two-norm initial, final = 0.0342256 1.10674e-10 Force max component initial, final = 0.0287635 7.95622e-11 Final line search alpha, max atom move = 1 7.95622e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24826 | 0.24826 | 0.24826 | 0.0 | 84.59 Neigh | 0.0032394 | 0.0032394 | 0.0032394 | 0.0 | 1.10 Comm | 0.0097044 | 0.0097044 | 0.0097044 | 0.0 | 3.31 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.15 Other | | 0.03176 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 468003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468003 -388.77843 -388.77843 -67.130978 -28.54175 -44.027672 -128.82351 -388.77843 0 468100 -388.77863 -388.77863 -0.71752493 -0.90610148 -0.64816871 -0.59830461 -388.77863 0 468200 -388.77863 -388.77863 0.073852886 0.11859269 -0.0030634341 0.1060294 -388.77863 0 468300 -388.77863 -388.77863 -0.008701871 -0.0029038034 -0.0022125469 -0.020989263 -388.77863 0 468400 -388.77863 -388.77863 0.0001322866 0.00010868541 0.00010947768 0.00017869672 -388.77863 0 468500 -388.77863 -388.77863 -9.2989335e-08 -1.573055e-06 2.3315582e-08 1.2707714e-06 -388.77863 0 468600 -388.77863 -388.77863 -1.9274718e-08 -2.5220821e-08 -2.5149374e-08 -7.4539591e-09 -388.77863 0 468700 -388.77863 -388.77863 -2.6494317e-09 6.1246595e-09 6.3669295e-09 -2.0439884e-08 -388.77863 0 468735 -388.77863 -388.77863 -9.8551102e-11 2.9958574e-10 -4.3999068e-11 -5.5123998e-10 -388.77863 0 Loop time of 0.518244 on 1 procs for 732 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 = -388.77842928 -388.778631263 -388.778631263 Force two-norm initial, final = 0.168221 1.59096e-12 Force max component initial, final = 0.153573 6.57156e-13 Final line search alpha, max atom move = 1 6.57156e-13 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 82.02 Neigh | 0.018844 | 0.018844 | 0.018844 | 0.0 | 3.64 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 3.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.15 Other | | 0.05547 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 468735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468735 -388.79698 -388.79698 -220.11887 -295.98137 -74.397005 -289.97823 -388.79698 0 468800 -388.79834 -388.79834 1.5635796 4.6584762 0.065432766 -0.033170271 -388.79834 0 468900 -388.79838 -388.79838 -0.12530591 0.15110219 -1.7066794 1.1796594 -388.79838 0 469000 -388.79838 -388.79838 -0.039400871 -0.13878998 -0.28846928 0.30905664 -388.79838 0 469100 -388.79838 -388.79838 0.041524265 0.041675769 0.043002243 0.039894783 -388.79838 0 469200 -388.79838 -388.79838 -0.0024238479 -0.0023112712 -0.0013809017 -0.0035793708 -388.79838 0 469300 -388.79838 -388.79838 -2.5193928e-06 -2.9487433e-06 -2.7941621e-06 -1.8152731e-06 -388.79838 0 469400 -388.79838 -388.79838 -2.4369221e-10 -2.2251455e-08 -5.5946846e-08 7.7467225e-08 -388.79838 0 469412 -388.79838 -388.79838 -8.3753821e-10 -3.0548377e-08 3.3163005e-08 -5.1272433e-09 -388.79838 0 Loop time of 0.466153 on 1 procs for 677 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796978297 -388.798378203 -388.798378203 Force two-norm initial, final = 0.509979 7.45862e-11 Force max component initial, final = 0.352791 3.95058e-11 Final line search alpha, max atom move = 1 3.95058e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38058 | 0.38058 | 0.38058 | 0.0 | 81.64 Neigh | 0.019108 | 0.019108 | 0.019108 | 0.0 | 4.10 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 3.43 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.15 Other | | 0.04965 | | | 10.65 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 469412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469412 -388.8333 -388.8333 -188.77061 -169.9416 -74.107876 -322.26236 -388.8333 0 469500 -388.83496 -388.83496 -3.76754 -3.9823662 -8.7344209 1.4141671 -388.83496 0 469600 -388.83499 -388.83499 -0.047979671 -0.34994554 0.032189005 0.17381752 -388.83499 0 469700 -388.83499 -388.83499 -0.3720595 -0.049332989 -0.52525191 -0.54159361 -388.83499 0 469800 -388.83499 -388.83499 -0.10607105 -0.40513189 0.18881531 -0.10189655 -388.83499 0 469900 -388.83499 -388.83499 0.0057920918 -0.012038404 0.0086927988 0.02072188 -388.83499 0 470000 -388.83499 -388.83499 0.0022327296 0.004233151 0.0032928438 -0.00082780604 -388.83499 0 470016 -388.83499 -388.83499 0.005973344 0.031722608 0.0020651074 -0.015867683 -388.83499 0 Loop time of 0.477707 on 1 procs for 604 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833300923 -388.834986891 -388.834986891 Force two-norm initial, final = 0.457619 4.33532e-05 Force max component initial, final = 0.383961 3.77881e-05 Final line search alpha, max atom move = 1 3.77881e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37926 | 0.37926 | 0.37926 | 0.0 | 79.39 Neigh | 0.02903 | 0.02903 | 0.02903 | 0.0 | 6.08 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 3.56 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.14 Other | | 0.05159 | | | 10.80 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 470016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470016 -388.88194 -388.88194 -160.18789 -65.042138 -78.09622 -337.42532 -388.88194 0 470100 -388.88382 -388.88382 2.9193773 0.85577386 5.1459836 2.7563744 -388.88382 0 470200 -388.88384 -388.88384 0.15683706 0.73004502 -0.1458197 -0.11371413 -388.88384 0 470300 -388.88384 -388.88384 0.69348583 0.66820171 1.381653 0.030602788 -388.88384 0 470400 -388.88384 -388.88384 -0.10462804 -0.15385036 -0.095846677 -0.064187099 -388.88384 0 470500 -388.88384 -388.88384 -0.0009672073 0.0036138867 -0.013972172 0.0074566631 -388.88384 0 470600 -388.88384 -388.88384 0.00057456926 0.0011810141 3.0118613e-05 0.00051257511 -388.88384 0 470700 -388.88384 -388.88384 -1.7458338e-06 2.7718359e-06 -5.4390241e-06 -2.5703131e-06 -388.88384 0 470800 -388.88384 -388.88384 -4.0302523e-07 -2.5049419e-07 -4.0359814e-07 -5.5498335e-07 -388.88384 0 470900 -388.88384 -388.88384 -1.7015259e-09 -8.2082267e-09 1.3431646e-09 1.7604844e-09 -388.88384 0 470923 -388.88384 -388.88384 7.3242573e-09 1.414479e-08 1.2586785e-09 6.5693039e-09 -388.88384 0 Loop time of 0.650414 on 1 procs for 907 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881944978 -388.88383626 -388.88383626 Force two-norm initial, final = 0.439942 1.91102e-11 Force max component initial, final = 0.401893 1.68425e-11 Final line search alpha, max atom move = 1 1.68425e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53546 | 0.53546 | 0.53546 | 0.0 | 82.33 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 3.17 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.40 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.16 Other | | 0.07103 | | | 10.92 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 470923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470923 -388.93922 -388.93922 -189.49592 -79.929468 -94.933807 -393.6245 -388.93922 0 471000 -388.94185 -388.94185 11.32352 14.377081 4.5006552 15.092825 -388.94185 0 471100 -388.94188 -388.94188 0.03549507 -0.77737029 -2.3587756 3.2426311 -388.94188 0 471200 -388.94188 -388.94188 0.34080032 -0.04630293 0.67418968 0.39451421 -388.94188 0 471300 -388.94188 -388.94188 -0.13442226 -1.0511691 0.47832952 0.16957283 -388.94188 0 471400 -388.94188 -388.94188 0.0043301274 0.0072421627 0.0033587696 0.0023894499 -388.94188 0 471415 -388.94188 -388.94188 -0.031881656 -0.04143432 -0.034857929 -0.019352719 -388.94188 0 Loop time of 0.384984 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939218943 -388.941880085 -388.941880085 Force two-norm initial, final = 0.516748 6.9978e-05 Force max component initial, final = 0.4687 4.9322e-05 Final line search alpha, max atom move = 1 4.9322e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30073 | 0.30073 | 0.30073 | 0.0 | 78.12 Neigh | 0.029305 | 0.029305 | 0.029305 | 0.0 | 7.61 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 3.57 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.13 Other | | 0.04057 | | | 10.54 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 471415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471415 -389.00828 -389.00828 -309.76566 -280.5426 -142.77807 -505.97633 -389.00828 0 471500 -389.01254 -389.01254 -6.0127139 -7.3255203 -5.629096 -5.0835253 -389.01254 0 471600 -389.01256 -389.01256 2.7711193 0.89588875 4.4630322 2.954437 -389.01256 0 471700 -389.01256 -389.01256 0.63107424 1.2871507 1.7919382 -1.1858663 -389.01256 0 471800 -389.01256 -389.01256 0.050384467 -0.47821867 0.56800085 0.061371224 -389.01256 0 471900 -389.01256 -389.01256 0.039429989 0.088720295 -0.086034128 0.1156038 -389.01256 0 471967 -389.01256 -389.01256 -0.058140128 -0.037701424 -0.039056343 -0.097662618 -389.01256 0 Loop time of 0.376519 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008279073 -389.012562866 -389.012562866 Force two-norm initial, final = 0.739064 0.000139237 Force max component initial, final = 0.602279 0.000116236 Final line search alpha, max atom move = 1 0.000116236 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31102 | 0.31102 | 0.31102 | 0.0 | 82.60 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 3.12 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 3.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.15 Other | | 0.04036 | | | 10.72 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 471967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471967 -389.08974 -389.08974 -276.4148 -187.51275 -115.11537 -526.61628 -389.08974 0 472000 -389.09441 -389.09441 -5.6932161 -9.7273318 -0.50474219 -6.8475743 -389.09441 0 472100 -389.09497 -389.09497 -0.15639843 6.6980657 -0.98159196 -6.1856691 -389.09497 0 472200 -389.09497 -389.09497 -0.062976224 -0.064774181 -0.040140857 -0.084013633 -389.09497 0 472300 -389.09497 -389.09497 -0.46437661 -0.42591847 -0.72312606 -0.24408531 -389.09497 0 472400 -389.09497 -389.09497 0.0089811598 0.0011576325 0.0099816787 0.015804168 -389.09497 0 472490 -389.09497 -389.09497 -0.00018558234 -0.00022297358 -0.00018921142 -0.00014456203 -389.09497 0 Loop time of 0.390336 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 = -389.08973989 -389.09497281 -389.09497281 Force two-norm initial, final = 0.71313 4.0231e-07 Force max component initial, final = 0.626546 2.65161e-07 Final line search alpha, max atom move = 1 2.65161e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30418 | 0.30418 | 0.30418 | 0.0 | 77.93 Neigh | 0.030852 | 0.030852 | 0.030852 | 0.0 | 7.90 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 3.63 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.14 Other | | 0.04052 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 472490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472490 -389.18132 -389.18132 -315.53983 -128.91842 -80.613949 -737.08711 -389.18132 0 472500 -389.18549 -389.18549 -71.771844 -123.39779 -143.73983 51.822089 -389.18549 0 472600 -389.188 -389.188 14.893734 21.96487 -12.644006 35.360337 -389.188 0 472700 -389.18802 -389.18802 -0.0086145986 -0.078970322 0.011651951 0.041474575 -389.18802 0 472800 -389.18802 -389.18802 0.13088794 0.11146429 -0.35952755 0.64072707 -389.18802 0 472900 -389.18802 -389.18802 -0.016153128 -0.0042677332 -0.025887471 -0.018304181 -389.18802 0 473000 -389.18802 -389.18802 -0.00029474529 -0.0015438486 0.00089577917 -0.0002361665 -389.18802 0 473100 -389.18802 -389.18802 -2.836341e-06 -6.9254868e-06 -8.1303643e-06 6.5468281e-06 -389.18802 0 473200 -389.18802 -389.18802 -3.2514808e-07 -2.2380574e-07 -3.8798484e-07 -3.6365365e-07 -389.18802 0 473300 -389.18802 -389.18802 -4.7753832e-08 -4.7394711e-08 -5.353268e-08 -4.2334106e-08 -389.18802 0 473338 -389.18802 -389.18802 6.3055939e-08 7.6407485e-08 5.3788723e-08 5.8971608e-08 -389.18802 0 Loop time of 0.620473 on 1 procs for 848 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 = -389.181318757 -389.188020628 -389.188020628 Force two-norm initial, final = 0.926177 1.3277e-10 Force max component initial, final = 0.876478 9.08008e-11 Final line search alpha, max atom move = 1 9.08008e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49687 | 0.49687 | 0.49687 | 0.0 | 80.08 Neigh | 0.033973 | 0.033973 | 0.033973 | 0.0 | 5.48 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 3.54 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.15 Other | | 0.06658 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 473338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473338 -389.27639 -389.27639 -253.13544 -67.02155 -54.135643 -638.24911 -389.27639 0 473400 -389.28159 -389.28159 5.9357684 13.284878 -11.33701 15.859438 -389.28159 0 473500 -389.28173 -389.28173 0.24084126 -2.062923 1.9375956 0.84785113 -389.28173 0 473600 -389.28174 -389.28174 0.39717004 -0.23063845 0.82836258 0.593786 -389.28174 0 473700 -389.28174 -389.28174 -0.059879328 0.035758047 -0.18446323 -0.030932807 -389.28174 0 473800 -389.28174 -389.28174 -0.0046988143 -0.0015316169 -0.0050517005 -0.0075131256 -389.28174 0 473900 -389.28174 -389.28174 -0.00061262779 -0.00054069799 -0.00063754614 -0.00065963924 -389.28174 0 474000 -389.28174 -389.28174 -8.006701e-05 -7.6779102e-05 -6.9502814e-05 -9.3919113e-05 -389.28174 0 474100 -389.28174 -389.28174 8.6369549e-08 2.507641e-07 -1.0047932e-07 1.0882387e-07 -389.28174 0 474200 -389.28174 -389.28174 7.7243288e-10 1.0012976e-08 -1.7678293e-09 -5.9278483e-09 -389.28174 0 474244 -389.28174 -389.28174 -1.719608e-08 -1.0809942e-08 -1.4043364e-08 -2.6734935e-08 -389.28174 0 Loop time of 0.630839 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276386861 -389.281736533 -389.281736533 Force two-norm initial, final = 0.800326 4.05336e-11 Force max component initial, final = 0.758537 3.17807e-11 Final line search alpha, max atom move = 1 3.17807e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51055 | 0.51055 | 0.51055 | 0.0 | 80.93 Neigh | 0.028944 | 0.028944 | 0.028944 | 0.0 | 4.59 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.53 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.15 Other | | 0.06794 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 474244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474244 -389.36116 -389.36116 -189.32996 -53.511841 -25.217665 -489.26039 -389.36116 0 474300 -389.36483 -389.36483 -8.2006363 -11.796996 -9.4618226 -3.3430907 -389.36483 0 474400 -389.36488 -389.36488 -1.7253017 -0.89679275 -3.340172 -0.93894042 -389.36488 0 474500 -389.36488 -389.36488 -1.1946004 -1.6926374 -1.4445307 -0.44663301 -389.36488 0 474600 -389.36489 -389.36489 -0.46226415 -0.26446086 -1.6236421 0.50131047 -389.36489 0 474700 -389.36489 -389.36489 0.03654783 0.054899584 0.034317344 0.020426563 -389.36489 0 474800 -389.36489 -389.36489 0.007382417 -0.0037202516 0.021302449 0.0045650535 -389.36489 0 474900 -389.36489 -389.36489 0.0006647296 0.00039603511 0.00088567873 0.00071247497 -389.36489 0 475000 -389.36489 -389.36489 0.00020731369 5.5006306e-05 0.00040940556 0.00015752921 -389.36489 0 475100 -389.36489 -389.36489 6.4196974e-07 6.4827761e-07 6.5351774e-07 6.2411387e-07 -389.36489 0 475200 -389.36489 -389.36489 -6.7081462e-10 -1.1732017e-08 5.8042285e-10 9.1391506e-09 -389.36489 0 475232 -389.36489 -389.36489 -5.4690386e-09 -6.5427317e-09 -3.2003473e-09 -6.6640367e-09 -389.36489 0 Loop time of 0.687994 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 = -389.36115584 -389.364885553 -389.364885553 Force two-norm initial, final = 0.621411 1.27801e-11 Force max component initial, final = 0.581241 7.91828e-12 Final line search alpha, max atom move = 1 7.91828e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55913 | 0.55913 | 0.55913 | 0.0 | 81.27 Neigh | 0.029734 | 0.029734 | 0.029734 | 0.0 | 4.32 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 3.48 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.15 Other | | 0.07394 | | | 10.75 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475232 -389.42517 -389.42517 -154.34754 -88.980225 -45.1184 -328.94399 -389.42517 0 475300 -389.42737 -389.42737 5.93073 10.913427 4.4201085 2.4586547 -389.42737 0 475400 -389.42742 -389.42742 1.4377575 2.0074376 1.2785813 1.0272535 -389.42742 0 475500 -389.42742 -389.42742 0.35230226 0.54707871 -0.18662925 0.69645731 -389.42742 0 475600 -389.42742 -389.42742 1.689595 2.5792443 2.1413548 0.34818586 -389.42742 0 475700 -389.42742 -389.42742 -0.12794125 -0.086983489 -0.13613455 -0.16070571 -389.42742 0 475800 -389.42742 -389.42742 -0.032847032 -0.099390836 -0.051490881 0.052340622 -389.42742 0 475892 -389.42742 -389.42742 -0.036929765 -0.033822243 -0.060257758 -0.016709294 -389.42742 0 Loop time of 0.493453 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425170479 -389.427418703 -389.427418703 Force two-norm initial, final = 0.441219 0.000107005 Force max component initial, final = 0.390677 7.15486e-05 Final line search alpha, max atom move = 1 7.15486e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39502 | 0.39502 | 0.39502 | 0.0 | 80.05 Neigh | 0.027125 | 0.027125 | 0.027125 | 0.0 | 5.50 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.52 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.15 Other | | 0.05308 | | | 10.76 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 475892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475892 -389.46022 -389.46022 -49.666012 -18.92681 -39.757911 -90.313314 -389.46022 0 475900 -389.46072 -389.46072 -18.665726 8.9416976 -52.415827 -12.523047 -389.46072 0 476000 -389.4608 -389.4608 -0.038173504 -0.16658575 0.02919536 0.022869875 -389.4608 0 476100 -389.4608 -389.4608 0.00064356073 0.033258205 -0.028388567 -0.0029389555 -389.4608 0 476200 -389.4608 -389.4608 3.8533223e-05 -9.7014971e-05 0.00027199173 -5.937709e-05 -389.4608 0 476212 -389.4608 -389.4608 9.577934e-05 -0.00028391214 0.0010256187 -0.00045436856 -389.4608 0 Loop time of 0.242459 on 1 procs for 320 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 = -389.460219299 -389.460804423 -389.460804423 Force two-norm initial, final = 0.150881 1.84189e-06 Force max component initial, final = 0.107239 1.21776e-06 Final line search alpha, max atom move = 1 1.21776e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1943 | 0.1943 | 0.1943 | 0.0 | 80.14 Neigh | 0.012742 | 0.012742 | 0.012742 | 0.0 | 5.26 Comm | 0.0084677 | 0.0084677 | 0.0084677 | 0.0 | 3.49 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.14 Other | | 0.02653 | | | 10.94 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 476212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476212 -389.4606 -389.4606 -5.7322394 46.837322 -2.6677653 -61.366275 -389.4606 0 476300 -389.46066 -389.46066 -0.048033093 -0.46157338 -0.086326461 0.40380056 -389.46066 0 476400 -389.46066 -389.46066 -0.26381812 -0.37169298 -0.13530557 -0.28445582 -389.46066 0 476500 -389.46066 -389.46066 -0.050432258 0.021958969 -0.19595572 0.022699973 -389.46066 0 476600 -389.46066 -389.46066 -0.00013489602 0.00017806464 0.00043831156 -0.0010210643 -389.46066 0 476700 -389.46066 -389.46066 -0.00071344276 -0.00078094134 -0.000685197 -0.00067418995 -389.46066 0 476800 -389.46066 -389.46066 -1.1147602e-07 -3.2346135e-07 -9.8050778e-09 -1.1616439e-09 -389.46066 0 476900 -389.46066 -389.46066 4.8397779e-09 6.2247435e-10 2.1311504e-09 1.1765709e-08 -389.46066 0 476955 -389.46066 -389.46066 -2.7001187e-08 -3.8673043e-08 -3.8259121e-08 -4.0713965e-09 -389.46066 0 Loop time of 0.510246 on 1 procs for 743 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460597846 -389.460656933 -389.460656933 Force two-norm initial, final = 0.0960362 6.62315e-11 Force max component initial, final = 0.0728609 4.59129e-11 Final line search alpha, max atom move = 1 4.59129e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43165 | 0.43165 | 0.43165 | 0.0 | 84.60 Neigh | 0.0036917 | 0.0036917 | 0.0036917 | 0.0 | 0.72 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 3.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.15 Other | | 0.05709 | | | 11.19 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 476955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476955 -389.42541 -389.42541 81.09232 98.931952 -3.3421519 147.68716 -389.42541 0 477000 -389.42649 -389.42649 -1.9333021 1.0081443 -2.4427372 -4.3653134 -389.42649 0 477100 -389.42649 -389.42649 1.3612766 0.5341424 1.4336712 2.1160161 -389.42649 0 477200 -389.42649 -389.42649 0.70294817 0.93847033 0.1358268 1.0345474 -389.42649 0 477300 -389.42649 -389.42649 0.63366489 0.90502244 0.70457456 0.29139767 -389.42649 0 477400 -389.4265 -389.4265 -0.033384624 -0.031615369 -0.16505596 0.096517457 -389.4265 0 477500 -389.4265 -389.4265 -0.027208945 -0.080903927 -0.032071145 0.031348238 -389.4265 0 477600 -389.4265 -389.4265 -0.0066085605 -0.0035559763 -0.01074875 -0.005520955 -389.4265 0 477700 -389.4265 -389.4265 -0.0032271427 -0.0035283108 -0.0028623057 -0.0032908117 -389.4265 0 477800 -389.4265 -389.4265 -1.4656654e-06 -1.3442143e-06 -2.5845596e-06 -4.682222e-07 -389.4265 0 477817 -389.4265 -389.4265 -1.1890434e-06 -1.1252099e-06 -1.2160372e-06 -1.225883e-06 -389.4265 0 Loop time of 0.615705 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 = -389.425409996 -389.426495466 -389.426495466 Force two-norm initial, final = 0.25115 2.56196e-09 Force max component initial, final = 0.175348 1.4555e-09 Final line search alpha, max atom move = 1 1.4555e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5151 | 0.5151 | 0.5151 | 0.0 | 83.66 Neigh | 0.010037 | 0.010037 | 0.010037 | 0.0 | 1.63 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 3.34 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.15 Other | | 0.06889 | | | 11.19 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 477817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477817 -389.36206 -389.36206 151.41201 84.585381 13.344402 356.30624 -389.36206 0 477900 -389.36464 -389.36464 -3.1103463 -7.5960093 2.6370331 -4.3720627 -389.36464 0 478000 -389.36465 -389.36465 -0.47124584 -0.73551747 0.32763694 -1.005857 -389.36465 0 478100 -389.36465 -389.36465 0.025861767 0.016164288 0.038555228 0.022865786 -389.36465 0 478200 -389.36465 -389.36465 -8.2089781e-05 0.0021476708 0.00033061502 -0.0027245552 -389.36465 0 478300 -389.36465 -389.36465 1.9185422e-06 7.7678772e-06 5.2348004e-06 -7.2470512e-06 -389.36465 0 478400 -389.36465 -389.36465 2.3864007e-09 -3.9656552e-09 -1.3804526e-07 1.4917012e-07 -389.36465 0 478480 -389.36465 -389.36465 -1.4055105e-08 -1.5900243e-08 -1.4173415e-08 -1.2091658e-08 -389.36465 0 Loop time of 0.473208 on 1 procs for 663 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 = -389.362063985 -389.364652684 -389.364652684 Force two-norm initial, final = 0.479251 3.09523e-11 Force max component initial, final = 0.423082 1.88847e-11 Final line search alpha, max atom move = 1 1.88847e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 81.30 Neigh | 0.018997 | 0.018997 | 0.018997 | 0.0 | 4.01 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 3.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.14 Other | | 0.05211 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 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 : 478480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478480 -389.27938 -389.27938 199.02972 45.960337 61.071581 490.05725 -389.27938 0 478500 -389.28283 -389.28283 97.293467 65.867665 154.71163 71.30111 -389.28283 0 478600 -389.28315 -389.28315 -2.2054671 -1.4742462 -4.5717287 -0.57042648 -389.28315 0 478700 -389.28317 -389.28317 -2.3181408 -3.0114203 -2.22658 -1.7164221 -389.28317 0 478800 -389.28317 -389.28317 0.0073881439 -0.022994117 0.051315655 -0.0061571056 -389.28317 0 478900 -389.28317 -389.28317 -0.019707161 -0.013206859 -0.028040988 -0.017873635 -389.28317 0 479000 -389.28317 -389.28317 -3.2070803e-06 4.1761859e-05 3.8384242e-06 -5.5221524e-05 -389.28317 0 479078 -389.28317 -389.28317 -9.5607032e-07 3.9067495e-06 -6.0019395e-05 5.3244435e-05 -389.28317 0 Loop time of 0.471679 on 1 procs for 598 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 = -389.279377471 -389.283170632 -389.283170632 Force two-norm initial, final = 0.635163 9.81703e-08 Force max component initial, final = 0.582013 7.13006e-08 Final line search alpha, max atom move = 1 7.13006e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38159 | 0.38159 | 0.38159 | 0.0 | 80.90 Neigh | 0.023626 | 0.023626 | 0.023626 | 0.0 | 5.01 Comm | 0.015844 | 0.015844 | 0.015844 | 0.0 | 3.36 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.14 Other | | 0.04986 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 479078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479078 -389.18614 -389.18614 236.0496 38.039484 90.942243 579.16707 -389.18614 0 479100 -389.19043 -389.19043 -32.780305 -27.756262 -15.608991 -54.975661 -389.19043 0 479200 -389.19081 -389.19081 -0.21908711 -0.45059563 -2.2604193 2.0537536 -389.19081 0 479300 -389.19082 -389.19082 -1.3211656 -2.4320926 -1.3273003 -0.20410401 -389.19082 0 479400 -389.19082 -389.19082 -0.44410509 -0.18049111 -0.10094356 -1.0508806 -389.19082 0 479500 -389.19082 -389.19082 -0.0017376848 0.026857401 -0.016710893 -0.015359563 -389.19082 0 479600 -389.19082 -389.19082 -0.00050230428 -0.0010332503 -0.00071771895 0.0002440564 -389.19082 0 479700 -389.19082 -389.19082 -0.00036632487 -0.00042584251 -0.00038856649 -0.00028456561 -389.19082 0 479800 -389.19082 -389.19082 4.3676992e-08 -3.12655e-07 1.1466691e-08 4.3221928e-07 -389.19082 0 479900 -389.19082 -389.19082 1.0667367e-08 1.4782743e-08 8.0572959e-09 9.1620621e-09 -389.19082 0 479946 -389.19082 -389.19082 3.8531488e-08 1.8804989e-08 5.9018865e-08 3.7770608e-08 -389.19082 0 Loop time of 0.632047 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186142577 -389.190821177 -389.190821177 Force two-norm initial, final = 0.743753 8.63306e-11 Force max component initial, final = 0.688024 7.01352e-11 Final line search alpha, max atom move = 1 7.01352e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50095 | 0.50095 | 0.50095 | 0.0 | 79.26 Neigh | 0.040604 | 0.040604 | 0.040604 | 0.0 | 6.42 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 3.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.14 Other | | 0.06673 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 102 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 : 479946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479946 -389.13554 -389.13554 126.57931 12.80467 25.231603 341.70167 -389.13554 0 480000 -389.13691 -389.13691 -12.002433 -30.282329 -17.503931 11.778962 -389.13691 0 480100 -389.13698 -389.13698 0.50850544 0.56249894 0.55385284 0.40916455 -389.13698 0 480200 -389.13698 -389.13698 0.26423288 -0.28761017 0.13737743 0.94293137 -389.13698 0 480300 -389.13698 -389.13698 -0.031618308 -0.097397997 -0.12882515 0.13136822 -389.13698 0 480400 -389.13698 -389.13698 -4.6779656e-05 -0.00047698511 0.0022927719 -0.0019561258 -389.13698 0 480500 -389.13698 -389.13698 -3.2065182e-05 -4.0462384e-05 -1.0216516e-05 -4.5516647e-05 -389.13698 0 480600 -389.13698 -389.13698 -1.058895e-07 4.0486548e-07 -5.6077873e-07 -1.6175526e-07 -389.13698 0 480700 -389.13698 -389.13698 -2.0414446e-07 -2.2026537e-07 -1.9547461e-07 -1.966934e-07 -389.13698 0 480800 -389.13698 -389.13698 -4.2001758e-09 -8.0669853e-09 6.6124047e-09 -1.1145947e-08 -389.13698 0 480806 -389.13698 -389.13698 -2.8142157e-08 -1.5430343e-08 -4.182323e-08 -2.7172898e-08 -389.13698 0 Loop time of 0.616966 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 = -389.135538765 -389.136984096 -389.136984096 Force two-norm initial, final = 0.428932 6.26267e-11 Force max component initial, final = 0.406058 4.97113e-11 Final line search alpha, max atom move = 1 4.97113e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4965 | 0.4965 | 0.4965 | 0.0 | 80.47 Neigh | 0.031282 | 0.031282 | 0.031282 | 0.0 | 5.07 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 3.53 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.15 Other | | 0.06626 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 480806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480806 -389.03243 -389.03243 298.58037 107.88542 105.49847 682.35721 -389.03243 0 480900 -389.03835 -389.03835 3.5247891 -13.190159 14.090877 9.6736496 -389.03835 0 481000 -389.03838 -389.03838 -1.0599357 -1.0474971 -1.4358595 -0.69645055 -389.03838 0 481100 -389.03839 -389.03839 -0.036810194 0.035360571 -0.1060866 -0.039704558 -389.03839 0 481200 -389.03839 -389.03839 -0.0020613233 -0.0001407612 -0.0066501511 0.00060694232 -389.03839 0 481300 -389.03839 -389.03839 -0.00016323435 -0.0002341122 -0.00017029566 -8.5295201e-05 -389.03839 0 481400 -389.03839 -389.03839 -8.3713861e-07 1.0490807e-06 5.0387153e-06 -8.5992118e-06 -389.03839 0 481500 -389.03839 -389.03839 -3.6469731e-07 -3.3441272e-07 -4.7201093e-07 -2.8766829e-07 -389.03839 0 481544 -389.03839 -389.03839 5.9631711e-09 5.1005768e-09 7.8947181e-09 4.8942185e-09 -389.03839 0 Loop time of 0.501978 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 = -389.032434389 -389.038386035 -389.038386035 Force two-norm initial, final = 0.874488 3.39323e-11 Force max component initial, final = 0.811028 9.38843e-12 Final line search alpha, max atom move = 1 9.38843e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41429 | 0.41429 | 0.41429 | 0.0 | 82.53 Neigh | 0.016233 | 0.016233 | 0.016233 | 0.0 | 3.23 Comm | 0.016995 | 0.016995 | 0.016995 | 0.0 | 3.39 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.15 Other | | 0.05359 | | | 10.68 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 481544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481544 -388.94391 -388.94391 371.45858 240.83916 150.3503 723.18628 -388.94391 0 481600 -388.95031 -388.95031 -1.8069317 1.991377 -4.5547118 -2.8574604 -388.95031 0 481700 -388.95074 -388.95074 -8.5124634 -7.1166758 -9.8790581 -8.5416562 -388.95074 0 481800 -388.95076 -388.95076 -1.0061918 -0.70892355 -1.3713455 -0.93830632 -388.95076 0 481900 -388.95076 -388.95076 3.1769995 3.0789407 4.0269137 2.4251442 -388.95076 0 482000 -388.95076 -388.95076 -0.03994086 0.0017175677 -0.090475019 -0.031065128 -388.95076 0 482100 -388.95076 -388.95076 -0.054882389 -0.031979876 -0.091748054 -0.040919237 -388.95076 0 482200 -388.95076 -388.95076 -0.015078184 -0.049189803 -0.03305624 0.037011492 -388.95076 0 482300 -388.95076 -388.95076 0.00020827377 0.01013439 -0.0028088682 -0.0067007001 -388.95076 0 482400 -388.95076 -388.95076 8.7207271e-06 -1.2839398e-05 2.8056965e-05 1.0944614e-05 -388.95076 0 482500 -388.95076 -388.95076 6.8826855e-07 3.3905099e-06 -2.6644788e-06 1.3387745e-06 -388.95076 0 482551 -388.95076 -388.95076 -4.3657247e-07 9.1267707e-07 -5.3572941e-06 3.1348996e-06 -388.95076 0 Loop time of 0.73498 on 1 procs for 1007 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.943914604 -388.950761248 -388.950761248 Force two-norm initial, final = 0.962033 7.52411e-09 Force max component initial, final = 0.859963 6.37559e-09 Final line search alpha, max atom move = 1 6.37559e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59466 | 0.59466 | 0.59466 | 0.0 | 80.91 Neigh | 0.03391 | 0.03391 | 0.03391 | 0.0 | 4.61 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 3.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.17 Other | | 0.07952 | | | 10.82 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: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 482551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482551 -388.87571 -388.87571 341.32715 214.99332 143.28822 665.69992 -388.87571 0 482600 -388.88128 -388.88128 -14.287339 -8.0155071 -33.339011 -1.5074993 -388.88128 0 482700 -388.88185 -388.88185 -0.97559392 -0.78293432 -1.077482 -1.0663655 -388.88185 0 482800 -388.88186 -388.88186 0.041785551 0.062466407 -0.093170134 0.15606038 -388.88186 0 482900 -388.88186 -388.88186 -0.18066764 -0.027479806 -0.29539754 -0.21912557 -388.88186 0 483000 -388.88186 -388.88186 0.0055217345 0.0047777594 -0.0024281492 0.014215593 -388.88186 0 483100 -388.88186 -388.88186 0.0014203533 0.001243821 0.0013895709 0.001627668 -388.88186 0 483119 -388.88186 -388.88186 -0.0007562459 -0.00081316826 -0.00067346443 -0.000782105 -388.88186 0 Loop time of 0.460484 on 1 procs for 568 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 = -388.875710916 -388.88186482 -388.88186482 Force two-norm initial, final = 0.880038 1.5794e-06 Force max component initial, final = 0.792136 9.68287e-07 Final line search alpha, max atom move = 1 9.68287e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34444 | 0.34444 | 0.34444 | 0.0 | 74.80 Neigh | 0.051429 | 0.051429 | 0.051429 | 0.0 | 11.17 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.74 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.15 Other | | 0.04661 | | | 10.12 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: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483119 -388.82352 -388.82352 235.57471 86.698081 95.225613 524.80045 -388.82352 0 483200 -388.8276 -388.8276 61.014445 63.315253 57.996679 61.731403 -388.8276 0 483300 -388.82777 -388.82777 1.0184818 0.62928382 -0.54660888 2.9727706 -388.82777 0 483400 -388.82777 -388.82777 4.3350711 3.6936745 3.5208145 5.7907242 -388.82777 0 483500 -388.82777 -388.82777 -0.022177791 -0.087974562 0.0028666529 0.018574537 -388.82777 0 483600 -388.82777 -388.82777 -0.013977476 0.079431015 -0.0062036052 -0.11515984 -388.82777 0 483700 -388.82777 -388.82777 -0.0021426205 -0.003757945 0.011459563 -0.01412948 -388.82777 0 483718 -388.82777 -388.82777 -0.0082346991 -0.0088425479 -0.0079285522 -0.0079329971 -388.82777 0 Loop time of 0.486061 on 1 procs for 599 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823521226 -388.82777303 -388.82777303 Force two-norm initial, final = 0.665648 1.93724e-05 Force max component initial, final = 0.624914 1.05358e-05 Final line search alpha, max atom move = 1 1.05358e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36975 | 0.36975 | 0.36975 | 0.0 | 76.07 Neigh | 0.047029 | 0.047029 | 0.047029 | 0.0 | 9.68 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 3.70 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.14 Other | | 0.05052 | | | 10.39 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483718 -388.7842 -388.7842 158.66713 143.82897 49.446702 282.7257 -388.7842 0 483800 -388.78593 -388.78593 -1.251465 -2.2307153 13.430646 -14.954326 -388.78593 0 483900 -388.78597 -388.78597 4.005805 3.1599827 6.3682514 2.4891809 -388.78597 0 484000 -388.78597 -388.78597 0.61793731 0.6679797 0.34434946 0.84148277 -388.78597 0 484100 -388.78597 -388.78597 -0.026702899 -0.056087123 -0.03374286 0.0097212863 -388.78597 0 484200 -388.78597 -388.78597 5.5212743e-05 0.0018491316 0.00018946497 -0.0018729583 -388.78597 0 484300 -388.78597 -388.78597 -7.3799312e-05 -0.00029463979 0.00048528223 -0.00041204038 -388.78597 0 484343 -388.78597 -388.78597 6.6668813e-05 0.00016377306 2.0806516e-05 1.5426865e-05 -388.78597 0 Loop time of 0.430603 on 1 procs for 625 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 = -388.784197255 -388.78597235 -388.78597235 Force two-norm initial, final = 0.402594 1.97734e-07 Force max component initial, final = 0.336842 1.95161e-07 Final line search alpha, max atom move = 1 1.95161e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33861 | 0.33861 | 0.33861 | 0.0 | 78.64 Neigh | 0.032144 | 0.032144 | 0.032144 | 0.0 | 7.46 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 3.60 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.14 Other | | 0.04362 | | | 10.13 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 484343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484343 -388.75797 -388.75797 178.78789 263.56785 46.329344 226.46648 -388.75797 0 484400 -388.75927 -388.75927 16.69538 11.111927 21.144954 17.829259 -388.75927 0 484500 -388.75934 -388.75934 -0.73625128 0.54057625 -1.4938425 -1.2554876 -388.75934 0 484600 -388.75934 -388.75934 0.15367834 0.12688914 0.2088941 0.12525177 -388.75934 0 484700 -388.75934 -388.75934 -0.62977827 -1.3776584 -1.2807991 0.76912269 -388.75934 0 484800 -388.75934 -388.75934 0.1055753 0.098019203 0.1260976 0.092609085 -388.75934 0 484900 -388.75934 -388.75934 0.0029343736 0.0048215707 0.00091487227 0.0030666777 -388.75934 0 484966 -388.75934 -388.75934 0.0030556336 0.003469968 0.0027586971 0.0029382356 -388.75934 0 Loop time of 0.462918 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757970612 -388.759340441 -388.759340441 Force two-norm initial, final = 0.429782 6.4213e-06 Force max component initial, final = 0.314123 4.13595e-06 Final line search alpha, max atom move = 1 4.13595e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36979 | 0.36979 | 0.36979 | 0.0 | 79.88 Neigh | 0.025561 | 0.025561 | 0.025561 | 0.0 | 5.52 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 3.54 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.16 Other | | 0.0503 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 484966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484966 -388.74865 -388.74865 88.086045 166.43632 23.800772 74.021041 -388.74865 0 485000 -388.74889 -388.74889 -1.9491126 2.9182856 -8.1984268 -0.56719667 -388.74889 0 485100 -388.74892 -388.74892 1.7531773 0.45923673 2.9481872 1.852108 -388.74892 0 485200 -388.74892 -388.74892 0.73062356 1.0609282 0.49611669 0.63482581 -388.74892 0 485300 -388.74892 -388.74892 0.25233106 0.042772588 0.20148602 0.51273457 -388.74892 0 485400 -388.74892 -388.74892 -0.0032728366 -0.0057728841 -0.0015229674 -0.0025226583 -388.74892 0 485500 -388.74892 -388.74892 -0.0016120918 -0.00067593449 -0.0027499756 -0.0014103654 -388.74892 0 485600 -388.74892 -388.74892 -4.7173745e-06 -9.5308524e-06 1.2088108e-06 -5.8300818e-06 -388.74892 0 485700 -388.74892 -388.74892 -1.6848671e-09 -8.8988386e-09 -1.8088434e-08 2.1932671e-08 -388.74892 0 485800 -388.74892 -388.74892 5.7277623e-09 -2.7608745e-08 2.7917389e-09 4.2000293e-08 -388.74892 0 485900 -388.74892 -388.74892 6.2084983e-10 -1.2566517e-09 -5.9883077e-10 3.7180319e-09 -388.74892 0 485944 -388.74892 -388.74892 1.7251036e-09 2.0392291e-09 2.6173476e-09 5.1873412e-10 -388.74892 0 Loop time of 0.678472 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 = -388.748650744 -388.748917751 -388.748917751 Force two-norm initial, final = 0.22374 4.15061e-12 Force max component initial, final = 0.198437 3.12136e-12 Final line search alpha, max atom move = 1 3.12136e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56665 | 0.56665 | 0.56665 | 0.0 | 83.52 Neigh | 0.011649 | 0.011649 | 0.011649 | 0.0 | 1.72 Comm | 0.023279 | 0.023279 | 0.023279 | 0.0 | 3.43 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.15 Other | | 0.07565 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 485944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485944 -388.74841 -388.74841 -32.964752 -1.8952548 -23.772153 -73.22685 -388.74841 0 486000 -388.74844 -388.74844 -1.130503 0.1365019 -0.95209139 -2.5759196 -388.74844 0 486100 -388.74845 -388.74845 0.11329181 -0.11866958 -0.028079221 0.48662422 -388.74845 0 486200 -388.74845 -388.74845 0.050101237 0.010098257 0.027587001 0.11261845 -388.74845 0 486300 -388.74845 -388.74845 0.24379309 0.21176036 0.3329243 0.18669462 -388.74845 0 486400 -388.74845 -388.74845 -0.0076147474 -0.0064787878 -0.011426096 -0.004939358 -388.74845 0 486500 -388.74845 -388.74845 -8.7534103e-05 -0.0014533012 -0.0011710711 0.0023617699 -388.74845 0 486600 -388.74845 -388.74845 1.428341e-06 -7.3600234e-07 1.928456e-06 3.0925693e-06 -388.74845 0 486700 -388.74845 -388.74845 1.5703043e-06 1.6135018e-06 1.4579335e-06 1.6394777e-06 -388.74845 0 486800 -388.74845 -388.74845 1.0820281e-07 1.3412776e-07 1.1666345e-07 7.381721e-08 -388.74845 0 486900 -388.74845 -388.74845 3.2615796e-10 1.5855254e-09 -6.9263588e-10 8.5584386e-11 -388.74845 0 486905 -388.74845 -388.74845 -2.6877534e-10 8.0424896e-09 -4.0858324e-09 -4.7629832e-09 -388.74845 0 Loop time of 0.711531 on 1 procs for 961 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.748407002 -388.748452796 -388.748452796 Force two-norm initial, final = 0.0923033 1.23275e-11 Force max component initial, final = 0.0873218 9.58956e-12 Final line search alpha, max atom move = 1 9.58956e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58347 | 0.58347 | 0.58347 | 0.0 | 82.00 Neigh | 0.022157 | 0.022157 | 0.022157 | 0.0 | 3.11 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 3.51 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.15 Other | | 0.0797 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 486905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486905 -388.75837 -388.75837 -159.42527 -194.54463 -70.36789 -213.36328 -388.75837 0 487000 -388.75915 -388.75915 -6.5320604 -8.8911379 -4.8322659 -5.8727773 -388.75915 0 487100 -388.75917 -388.75917 0.60079742 0.44131983 0.76347382 0.5975986 -388.75917 0 487200 -388.75917 -388.75917 1.0690384 1.5021511 0.36983158 1.3351324 -388.75917 0 487300 -388.75917 -388.75917 -0.0003870455 -0.012931585 -7.9172788e-05 0.011849622 -388.75917 0 487400 -388.75917 -388.75917 -0.0002030546 -6.4024957e-05 -0.00059166216 4.6523334e-05 -388.75917 0 487500 -388.75917 -388.75917 -6.8869446e-06 -7.6012284e-06 -6.5226558e-06 -6.5369496e-06 -388.75917 0 487600 -388.75917 -388.75917 -5.9822321e-09 -1.002264e-08 -2.5441138e-08 1.7517082e-08 -388.75917 0 487694 -388.75917 -388.75917 5.5210651e-09 1.5251011e-09 6.5046307e-09 8.5334633e-09 -388.75917 0 Loop time of 0.580317 on 1 procs for 789 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 = -388.758369976 -388.759169063 -388.759169063 Force two-norm initial, final = 0.359627 1.30877e-11 Force max component initial, final = 0.254413 1.01745e-11 Final line search alpha, max atom move = 1 1.01745e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4747 | 0.4747 | 0.4747 | 0.0 | 81.80 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.70 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 3.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.15 Other | | 0.06331 | | | 10.91 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 487694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487694 -388.78578 -388.78578 -224.92067 -263.21485 -86.54622 -325.00093 -388.78578 0 487700 -388.78686 -388.78686 80.027688 111.94938 25.815342 102.31834 -388.78686 0 487800 -388.78767 -388.78767 19.11094 14.860838 16.580648 25.891334 -388.78767 0 487900 -388.78768 -388.78768 -0.39377628 -0.63705068 -0.13539211 -0.40888606 -388.78768 0 488000 -388.78769 -388.78769 -1.5393035 -3.0636216 0.098032748 -1.6523217 -388.78769 0 488100 -388.78769 -388.78769 -0.11444613 -0.38011312 0.084321488 -0.047546752 -388.78769 0 488200 -388.78769 -388.78769 -0.10328495 -0.076236942 -0.12352803 -0.11008988 -388.78769 0 488300 -388.78769 -388.78769 -0.0070872357 -0.001961452 -0.0048058257 -0.01449443 -388.78769 0 488400 -388.78769 -388.78769 0.0013204071 0.0013410491 0.0018837623 0.00073640997 -388.78769 0 488500 -388.78769 -388.78769 1.2573136e-05 1.7190246e-05 9.7515131e-06 1.0777648e-05 -388.78769 0 488538 -388.78769 -388.78769 -5.3174878e-08 -5.4270818e-07 -1.5115773e-07 5.3434128e-07 -388.78769 0 Loop time of 0.62816 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 = -388.78578177 -388.787685557 -388.787685557 Force two-norm initial, final = 0.520758 9.95824e-09 Force max component initial, final = 0.3874 2.79658e-09 Final line search alpha, max atom move = 1 2.79658e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49674 | 0.49674 | 0.49674 | 0.0 | 79.08 Neigh | 0.042674 | 0.042674 | 0.042674 | 0.0 | 6.79 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 3.55 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.04 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.14 Other | | 0.06532 | | | 10.40 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488538 -388.82941 -388.82941 -187.8632 -135.09355 -82.907112 -345.58894 -388.82941 0 488600 -388.8314 -388.8314 7.0796605 -4.1305222 11.967097 13.402406 -388.8314 0 488700 -388.83148 -388.83148 0.53129493 1.0696673 -0.39110666 0.91532414 -388.83148 0 488800 -388.83148 -388.83148 0.83898644 0.68359148 1.1406875 0.69268031 -388.83148 0 488900 -388.83148 -388.83148 -0.011718737 -0.028893861 0.0015151011 -0.0077774517 -388.83148 0 489000 -388.83148 -388.83148 -0.0020586089 -0.0043521118 -0.001093812 -0.00072990283 -388.83148 0 489100 -388.83148 -388.83148 -0.00015526686 -0.0011850619 -2.0722008e-05 0.00073998328 -388.83148 0 489200 -388.83148 -388.83148 -5.1536697e-07 -7.0786675e-07 -4.5494672e-08 -7.9273949e-07 -388.83148 0 489300 -388.83148 -388.83148 -1.3138751e-07 -1.8396853e-06 1.1669835e-06 2.7853926e-07 -388.83148 0 489371 -388.83148 -388.83148 6.5063843e-09 2.3107384e-08 8.7508795e-09 -1.2339111e-08 -388.83148 0 Loop time of 0.603638 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829412388 -388.83148045 -388.83148045 Force two-norm initial, final = 0.471066 4.07479e-11 Force max component initial, final = 0.411765 2.75246e-11 Final line search alpha, max atom move = 1 2.75246e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49475 | 0.49475 | 0.49475 | 0.0 | 81.96 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.57 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.45 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.15 Other | | 0.06545 | | | 10.84 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 489371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489371 -388.88373 -388.88373 -183.10452 -80.103039 -90.64293 -378.56759 -388.88373 0 489400 -388.88603 -388.88603 -26.134367 -26.670235 -13.623015 -38.10985 -388.88603 0 489500 -388.88619 -388.88619 -4.6515042 7.4240275 2.607788 -23.986328 -388.88619 0 489600 -388.88621 -388.88621 0.0029987326 0.020572197 -0.13572789 0.12415189 -388.88621 0 489700 -388.88621 -388.88621 -0.0016389888 -0.0076160948 0.00028854485 0.0024105837 -388.88621 0 489800 -388.88621 -388.88621 6.5137963e-06 -3.118468e-06 6.1159765e-05 -3.8499908e-05 -388.88621 0 489900 -388.88621 -388.88621 3.9222111e-08 2.1434749e-07 -3.7724696e-08 -5.8956458e-08 -388.88621 0 490000 -388.88621 -388.88621 -1.2543957e-07 -1.0826101e-07 -2.1047282e-07 -5.7584879e-08 -388.88621 0 490100 -388.88621 -388.88621 -5.0039514e-09 -1.1349236e-08 -1.2712227e-09 -2.3913952e-09 -388.88621 0 490122 -388.88621 -388.88621 8.1398841e-10 5.7833086e-10 -4.448755e-11 1.9081219e-09 -388.88621 0 Loop time of 0.529113 on 1 procs for 751 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 = -388.883727968 -388.886207066 -388.886207066 Force two-norm initial, final = 0.49677 2.67836e-12 Force max component initial, final = 0.450906 2.27285e-12 Final line search alpha, max atom move = 1 2.27285e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42632 | 0.42632 | 0.42632 | 0.0 | 80.57 Neigh | 0.027918 | 0.027918 | 0.027918 | 0.0 | 5.28 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 3.49 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.14 Other | | 0.0555 | | | 10.49 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 75 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 : 490122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490122 -388.94726 -388.94726 -259.26838 -193.9604 -117.89429 -465.95045 -388.94726 0 490200 -388.95098 -388.95098 -7.4618951 0.52352728 -10.527401 -12.381812 -388.95098 0 490300 -388.95103 -388.95103 0.39017713 0.92838228 0.14393244 0.098216662 -388.95103 0 490400 -388.95103 -388.95103 0.23734941 -0.24617312 0.40548597 0.55273539 -388.95103 0 490500 -388.95103 -388.95103 0.019805091 -0.15367385 0.063858059 0.14923106 -388.95103 0 490600 -388.95103 -388.95103 -0.0008027499 -0.0019923446 0.0007458372 -0.0011617422 -388.95103 0 490700 -388.95103 -388.95103 -5.3014058e-06 -1.0860812e-05 7.7571554e-06 -1.2800561e-05 -388.95103 0 490701 -388.95103 -388.95103 5.6301826e-06 7.4996181e-05 -0.00015181859 9.3712956e-05 -388.95103 0 Loop time of 0.431478 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947261899 -388.95102918 -388.95102918 Force two-norm initial, final = 0.645444 2.3962e-07 Force max component initial, final = 0.554809 1.80679e-07 Final line search alpha, max atom move = 1 1.80679e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34248 | 0.34248 | 0.34248 | 0.0 | 79.37 Neigh | 0.027514 | 0.027514 | 0.027514 | 0.0 | 6.38 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 3.56 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.14 Other | | 0.04542 | | | 10.53 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 490701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490701 -389.02504 -389.02504 -303.80378 -257.25308 -126.56354 -527.59473 -389.02504 0 490800 -389.02974 -389.02974 2.6183613 13.556899 16.156318 -21.858134 -389.02974 0 490900 -389.02976 -389.02976 3.1327741 6.295486 0.83019979 2.2726365 -389.02976 0 491000 -389.02976 -389.02976 1.3100198 2.1254804 -0.26315777 2.0677366 -389.02976 0 491100 -389.02976 -389.02976 0.18397249 0.28549316 0.25039884 0.016025484 -389.02976 0 491200 -389.02976 -389.02976 0.0021978893 -0.011582106 -0.01020568 0.028381454 -389.02976 0 491300 -389.02976 -389.02976 0.0014894114 0.0016945323 0.0020148793 0.00075882242 -389.02976 0 491400 -389.02976 -389.02976 -0.00030209125 7.1019944e-05 6.4459716e-05 -0.0010417534 -389.02976 0 491500 -389.02976 -389.02976 -4.8579828e-06 -3.7594169e-06 -5.7330325e-06 -5.0814989e-06 -389.02976 0 491600 -389.02976 -389.02976 -2.1705593e-09 -1.314093e-07 1.229872e-07 1.9104203e-09 -389.02976 0 491662 -389.02976 -389.02976 -2.2395943e-08 -1.4783302e-08 -3.0536148e-08 -2.1868379e-08 -389.02976 0 Loop time of 0.699395 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025043648 -389.029764836 -389.029764836 Force two-norm initial, final = 0.747976 4.84682e-11 Force max component initial, final = 0.627933 3.63238e-11 Final line search alpha, max atom move = 1 3.63238e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55245 | 0.55245 | 0.55245 | 0.0 | 78.99 Neigh | 0.047214 | 0.047214 | 0.047214 | 0.0 | 6.75 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 3.58 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.14 Other | | 0.07354 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 116 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 : 491662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491662 -389.11351 -389.11351 -344.9154 -195.76654 -88.609286 -750.37037 -389.11351 0 491700 -389.12027 -389.12027 -55.954567 -78.893432 -35.39632 -53.57395 -389.12027 0 491800 -389.12096 -389.12096 2.6111267 4.0044464 2.2103267 1.6186071 -389.12096 0 491900 -389.12097 -389.12097 3.8532154 1.9150653 4.8727599 4.771821 -389.12097 0 492000 -389.12097 -389.12097 -0.22962382 -0.032603295 -0.10623702 -0.55003115 -389.12097 0 492100 -389.12097 -389.12097 -0.010804164 -0.12467036 0.058873132 0.033384733 -389.12097 0 492200 -389.12097 -389.12097 -0.00038036326 -0.007099274 0.00086963532 0.0050885489 -389.12097 0 492300 -389.12097 -389.12097 1.3887825e-06 5.237417e-05 -0.00011586194 6.7654118e-05 -389.12097 0 492400 -389.12097 -389.12097 1.1374388e-05 1.1103063e-05 1.2154319e-05 1.0865782e-05 -389.12097 0 492500 -389.12097 -389.12097 5.9352465e-09 1.6546852e-08 -1.7080926e-08 1.8339813e-08 -389.12097 0 492557 -389.12097 -389.12097 1.6840713e-08 -1.7206861e-08 3.4310442e-08 3.3418558e-08 -389.12097 0 Loop time of 0.667889 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113512782 -389.120967237 -389.120967237 Force two-norm initial, final = 0.95923 6.08267e-11 Force max component initial, final = 0.892651 4.07817e-11 Final line search alpha, max atom move = 1 4.07817e-11 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53622 | 0.53622 | 0.53622 | 0.0 | 80.29 Neigh | 0.034923 | 0.034923 | 0.034923 | 0.0 | 5.23 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 3.52 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.14 Other | | 0.07214 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 85 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 : 492557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492557 -389.2133 -389.2133 -283.29141 -86.617856 -53.602124 -709.65424 -389.2133 0 492600 -389.2194 -389.2194 43.796228 48.641576 49.972939 32.77417 -389.2194 0 492700 -389.2197 -389.2197 2.9585743 11.306139 -9.068356 6.6379396 -389.2197 0 492800 -389.21972 -389.21972 0.30007121 -3.8227514 1.4985394 3.2244257 -389.21972 0 492900 -389.21973 -389.21973 0.11946824 0.070980886 0.079319951 0.2081039 -389.21973 0 493000 -389.21973 -389.21973 0.045945135 0.040805796 0.15309973 -0.056070127 -389.21973 0 493100 -389.21973 -389.21973 -0.00038544112 -0.00038159424 -0.00047543048 -0.00029929863 -389.21973 0 493200 -389.21973 -389.21973 -0.00018704967 -0.00017075586 -0.00019679803 -0.00019359513 -389.21973 0 493300 -389.21973 -389.21973 -3.8135072e-07 2.3418085e-06 -1.3349878e-05 9.8640174e-06 -389.21973 0 493335 -389.21973 -389.21973 -1.6620809e-08 3.367835e-09 -1.7039363e-08 -3.61909e-08 -389.21973 0 Loop time of 0.580718 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213301726 -389.219731577 -389.219731577 Force two-norm initial, final = 0.886735 2.91398e-10 Force max component initial, final = 0.843669 8.53884e-11 Final line search alpha, max atom move = 1 8.53884e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 78.75 Neigh | 0.041103 | 0.041103 | 0.041103 | 0.0 | 7.08 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 3.59 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.14 Other | | 0.06046 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493335 -389.30955 -389.30955 -222.88211 -51.263352 -26.050547 -591.33242 -389.30955 0 493400 -389.31435 -389.31435 -7.3844985 -0.89872682 -0.5175081 -20.73726 -389.31435 0 493500 -389.31447 -389.31447 0.56013757 -0.38277156 -0.25598045 2.3191647 -389.31447 0 493600 -389.31448 -389.31448 0.079894496 0.035751523 0.15025453 0.053677434 -389.31448 0 493700 -389.31448 -389.31448 0.051572744 0.054653796 0.056623225 0.043441212 -389.31448 0 493765 -389.31448 -389.31448 0.00011979332 0.00018862046 -1.6227941e-06 0.00017238231 -389.31448 0 Loop time of 0.351878 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309546841 -389.314475259 -389.314475259 Force two-norm initial, final = 0.743235 2.32083e-06 Force max component initial, final = 0.702671 6.14866e-07 Final line search alpha, max atom move = 1 6.14866e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25454 | 0.25454 | 0.25454 | 0.0 | 72.34 Neigh | 0.049064 | 0.049064 | 0.049064 | 0.0 | 13.94 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 3.92 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.13 Other | | 0.03395 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 138 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 : 493765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493765 -389.39047 -389.39047 -198.51851 -96.921138 -51.852105 -446.78229 -389.39047 0 493800 -389.39373 -389.39373 -10.84472 -5.8823306 -10.03526 -16.616569 -389.39373 0 493900 -389.3939 -389.3939 -16.557727 -18.695972 -7.9279832 -23.049227 -389.3939 0 494000 -389.39391 -389.39391 0.046502146 0.04369386 0.08844318 0.007369398 -389.39391 0 494100 -389.39391 -389.39391 0.081268067 0.059886351 -0.013305035 0.19722289 -389.39391 0 494200 -389.39391 -389.39391 -0.0019799536 -0.00781131 -0.0039338334 0.0058052825 -389.39391 0 494300 -389.39391 -389.39391 -1.4743293e-05 -0.00036097284 -0.00036736674 0.0006841097 -389.39391 0 494400 -389.39391 -389.39391 3.4535663e-07 -8.5465495e-07 -2.609359e-06 4.5000838e-06 -389.39391 0 494500 -389.39391 -389.39391 -3.0074707e-07 -3.4613231e-07 -2.7654818e-07 -2.7956072e-07 -389.39391 0 494594 -389.39391 -389.39391 2.731651e-08 3.2272838e-09 2.9625217e-08 4.9097029e-08 -389.39391 0 Loop time of 0.617786 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390470362 -389.393908308 -389.393908308 Force two-norm initial, final = 0.583803 6.89219e-11 Force max component initial, final = 0.530725 5.83292e-11 Final line search alpha, max atom move = 1 5.83292e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50157 | 0.50157 | 0.50157 | 0.0 | 81.19 Neigh | 0.027757 | 0.027757 | 0.027757 | 0.0 | 4.49 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 3.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.15 Other | | 0.06603 | | | 10.69 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494594 -389.44598 -389.44598 -140.31476 -85.799554 -67.604873 -267.53986 -389.44598 0 494600 -389.44734 -389.44734 -81.086989 -93.489305 -96.308026 -53.463637 -389.44734 0 494700 -389.44773 -389.44773 -2.2521046 -5.0524256 -11.819551 10.115663 -389.44773 0 494800 -389.44773 -389.44773 -0.084410361 -2.1962872 2.2711066 -0.32805048 -389.44773 0 494900 -389.44774 -389.44774 0.0091784404 -0.43374667 0.4262817 0.03500029 -389.44774 0 495000 -389.44774 -389.44774 0.0038760441 0.0030529181 0.0071149519 0.0014602623 -389.44774 0 495100 -389.44774 -389.44774 8.8741782e-05 0.0013193433 0.0014003889 -0.0024535068 -389.44774 0 495167 -389.44774 -389.44774 -0.00059735162 -0.00080148052 -0.0005502983 -0.00044027603 -389.44774 0 Loop time of 0.448249 on 1 procs for 573 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 = -389.445979253 -389.447735291 -389.447735291 Force two-norm initial, final = 0.374231 1.39293e-06 Force max component initial, final = 0.31772 9.51565e-07 Final line search alpha, max atom move = 1 9.51565e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36038 | 0.36038 | 0.36038 | 0.0 | 80.40 Neigh | 0.023458 | 0.023458 | 0.023458 | 0.0 | 5.23 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 3.46 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.14 Other | | 0.04815 | | | 10.74 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495167 -389.4699 -389.4699 -5.2075031 35.86093 -9.3833002 -42.10014 -389.4699 0 495200 -389.47008 -389.47008 -0.058886309 0.86739807 -1.7496968 0.70563981 -389.47008 0 495300 -389.47008 -389.47008 -0.0062408558 -0.018703535 -0.0044468021 0.0044277696 -389.47008 0 495400 -389.47008 -389.47008 -0.062273567 -0.030693792 -0.068775713 -0.087351195 -389.47008 0 495500 -389.47008 -389.47008 -0.00010868303 0.00012783236 -0.00014601389 -0.00030786755 -389.47008 0 495600 -389.47008 -389.47008 2.7830661e-06 -5.2010916e-05 4.2680819e-05 1.7679295e-05 -389.47008 0 495667 -389.47008 -389.47008 6.2142059e-09 7.1402483e-09 5.5900575e-09 5.9123118e-09 -389.47008 0 Loop time of 0.337513 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469898628 -389.470083738 -389.470083738 Force two-norm initial, final = 0.0862033 1.48535e-11 Force max component initial, final = 0.0499863 8.47714e-12 Final line search alpha, max atom move = 1 8.47714e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28677 | 0.28677 | 0.28677 | 0.0 | 84.97 Neigh | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.63 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 3.24 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.17 Other | | 0.03701 | | | 10.96 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 495667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495667 -389.45719 -389.45719 -3.396733 53.993523 -18.190102 -45.99362 -389.45719 0 495700 -389.45745 -389.45745 0.11059393 0.8450467 -2.1599878 1.6467229 -389.45745 0 495800 -389.45745 -389.45745 0.14500061 0.15900285 0.23606145 0.039937522 -389.45745 0 495900 -389.45745 -389.45745 0.40605421 1.0285581 0.18763899 0.0019655463 -389.45745 0 496000 -389.45745 -389.45745 0.43302509 0.82023242 0.43896416 0.039878708 -389.45745 0 496100 -389.45745 -389.45745 -0.00017062482 -0.0039544405 0.011065432 -0.0076228659 -389.45745 0 496159 -389.45745 -389.45745 0.0011774951 0.00042015176 0.0027665691 0.0003457643 -389.45745 0 Loop time of 0.355683 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457193135 -389.457450223 -389.457450223 Force two-norm initial, final = 0.110519 6.60326e-06 Force max component initial, final = 0.0641074 3.28477e-06 Final line search alpha, max atom move = 1 3.28477e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30052 | 0.30052 | 0.30052 | 0.0 | 84.49 Neigh | 0.0032585 | 0.0032585 | 0.0032585 | 0.0 | 0.92 Comm | 0.011711 | 0.011711 | 0.011711 | 0.0 | 3.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.03958 | | | 11.13 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 496159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496159 -389.41257 -389.41257 94.710637 82.665234 -14.531201 215.99788 -389.41257 0 496200 -389.41403 -389.41403 -8.5672748 -17.834285 7.5288694 -15.396409 -389.41403 0 496300 -389.41406 -389.41406 3.542182 4.1562349 3.3947408 3.0755703 -389.41406 0 496400 -389.41406 -389.41406 -0.43494342 0.11726779 -0.78159186 -0.6405062 -389.41406 0 496500 -389.41406 -389.41406 -0.0039265399 -0.039978838 -0.020431083 0.048630302 -389.41406 0 496600 -389.41406 -389.41406 -2.2031519e-06 -1.5661171e-05 9.4503377e-05 -8.5451662e-05 -389.41406 0 496700 -389.41406 -389.41406 1.0726711e-08 -3.827515e-08 6.8781627e-08 1.6736573e-09 -389.41406 0 496740 -389.41406 -389.41406 1.5989753e-07 2.4528487e-07 8.5467454e-08 1.4894027e-07 -389.41406 0 Loop time of 0.430415 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412567532 -389.414062744 -389.414062744 Force two-norm initial, final = 0.316422 3.55946e-10 Force max component initial, final = 0.256455 2.91263e-10 Final line search alpha, max atom move = 1 2.91263e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35159 | 0.35159 | 0.35159 | 0.0 | 81.69 Neigh | 0.016838 | 0.016838 | 0.016838 | 0.0 | 3.91 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 3.39 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.15 Other | | 0.04662 | | | 10.83 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: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 496740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496740 -389.34337 -389.34337 163.45711 64.983788 34.620582 390.76696 -389.34337 0 496800 -389.34619 -389.34619 -5.7908968 -9.0730826 -12.951069 4.6514614 -389.34619 0 496900 -389.34622 -389.34622 0.18440521 -1.0269636 1.152565 0.4276142 -389.34622 0 497000 -389.34623 -389.34623 1.2901328 0.9677605 0.77198688 2.1306509 -389.34623 0 497100 -389.34623 -389.34623 -0.017521847 -0.24740695 -0.096462772 0.29130418 -389.34623 0 497200 -389.34623 -389.34623 0.042284571 0.041882779 0.04787479 0.037096143 -389.34623 0 497201 -389.34623 -389.34623 -0.0038553694 -0.0069781058 0.026214324 -0.030802326 -389.34623 0 Loop time of 0.34884 on 1 procs for 461 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 = -389.343366705 -389.346225381 -389.346225381 Force two-norm initial, final = 0.516106 5.11458e-05 Force max component initial, final = 0.464016 3.6573e-05 Final line search alpha, max atom move = 1 3.6573e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27302 | 0.27302 | 0.27302 | 0.0 | 78.26 Neigh | 0.026604 | 0.026604 | 0.026604 | 0.0 | 7.63 Comm | 0.012478 | 0.012478 | 0.012478 | 0.0 | 3.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.14 Other | | 0.03617 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 74 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 : 497201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497201 -389.25827 -389.25827 199.41954 34.977134 62.585379 500.6961 -389.25827 0 497300 -389.26211 -389.26211 -9.8827723 -16.232445 -0.062347233 -13.353525 -389.26211 0 497400 -389.26214 -389.26214 3.4874231 3.3311041 2.4066748 4.7244903 -389.26214 0 497500 -389.26214 -389.26214 0.099016959 0.092383647 0.10134194 0.10332529 -389.26214 0 497600 -389.26214 -389.26214 0.084412086 0.058693397 0.078434292 0.11610857 -389.26214 0 497700 -389.26214 -389.26214 0.010009904 0.016246132 0.019954168 -0.0061705892 -389.26214 0 497800 -389.26214 -389.26214 -0.022334181 -0.013151656 -0.019592998 -0.034257889 -389.26214 0 497900 -389.26214 -389.26214 0.00060385512 0.00052455717 -0.0014666976 0.0027537057 -389.26214 0 498000 -389.26214 -389.26214 3.0750873e-06 1.2457585e-05 -8.2708449e-05 7.9476125e-05 -389.26214 0 498100 -389.26214 -389.26214 7.4521568e-07 1.9014885e-06 7.5856901e-07 -4.2441044e-07 -389.26214 0 498200 -389.26214 -389.26214 -1.3791458e-08 -3.0959335e-08 7.8479864e-09 -1.8263024e-08 -389.26214 0 498232 -389.26214 -389.26214 -1.1279361e-09 -1.1960148e-09 -1.3504704e-09 -8.3732297e-10 -389.26214 0 Loop time of 0.78874 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258266558 -389.262136729 -389.262136729 Force two-norm initial, final = 0.645495 3.7251e-12 Force max component initial, final = 0.594682 1.60441e-12 Final line search alpha, max atom move = 1 1.60441e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63431 | 0.63431 | 0.63431 | 0.0 | 80.42 Neigh | 0.039875 | 0.039875 | 0.039875 | 0.0 | 5.06 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 3.52 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.14 Other | | 0.08547 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 498232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498232 -389.16631 -389.16631 230.28162 45.304202 75.219882 570.32078 -389.16631 0 498300 -389.17074 -389.17074 -9.9041911 -60.434525 32.900557 -2.1786056 -389.17074 0 498400 -389.17083 -389.17083 -1.1427333 -1.0044276 -0.91198874 -1.5117836 -389.17083 0 498500 -389.17083 -389.17083 -0.32486779 -0.13898436 -0.59374062 -0.24187839 -389.17083 0 498600 -389.17083 -389.17083 0.16661252 0.14822443 0.20591601 0.14569711 -389.17083 0 498700 -389.17083 -389.17083 -0.00055404946 -0.017132131 0.027189995 -0.011720012 -389.17083 0 498800 -389.17083 -389.17083 0.00079420818 0.00094435594 -9.7146943e-05 0.0015354155 -389.17083 0 498900 -389.17083 -389.17083 0.00053204705 0.0011288697 0.0017714344 -0.001304163 -389.17083 0 498934 -389.17083 -389.17083 6.5218966e-05 -0.00014584476 0.00035862552 -1.7123857e-05 -389.17083 0 Loop time of 0.571748 on 1 procs for 702 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 = -389.166305547 -389.170834216 -389.170834216 Force two-norm initial, final = 0.729116 5.19032e-07 Force max component initial, final = 0.677569 4.26216e-07 Final line search alpha, max atom move = 1 4.26216e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45605 | 0.45605 | 0.45605 | 0.0 | 79.76 Neigh | 0.029101 | 0.029101 | 0.029101 | 0.0 | 5.09 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 4.36 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.14 Other | | 0.06073 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 498934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498934 -389.07626 -389.07626 271.42499 111.02822 104.61764 598.62911 -389.07626 0 499000 -389.08099 -389.08099 -3.2987455 -2.5445636 2.8161231 -10.167796 -389.08099 0 499100 -389.08109 -389.08109 -0.69559975 -1.2469855 0.91815477 -1.7579685 -389.08109 0 499200 -389.08109 -389.08109 0.33900646 0.80576983 -0.16474313 0.37599269 -389.08109 0 499300 -389.08109 -389.08109 0.0013268786 0.058860185 -0.15351366 0.098634107 -389.08109 0 499400 -389.08109 -389.08109 -0.0016941367 0.0054054965 -0.0052062961 -0.0052816105 -389.08109 0 499500 -389.08109 -389.08109 -0.00016718818 1.0267807e-05 -0.00053289544 2.1063108e-05 -389.08109 0 499600 -389.08109 -389.08109 -3.6414359e-06 9.9815645e-07 -4.1738085e-06 -7.7486558e-06 -389.08109 0 499651 -389.08109 -389.08109 -1.1319469e-10 1.650016e-08 1.5569397e-09 -1.8396684e-08 -389.08109 0 Loop time of 0.446847 on 1 procs for 717 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 = -389.076257832 -389.081091094 -389.081091094 Force two-norm initial, final = 0.774041 3.76094e-10 Force max component initial, final = 0.711448 9.53072e-11 Final line search alpha, max atom move = 1 9.53072e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3591 | 0.3591 | 0.3591 | 0.0 | 80.36 Neigh | 0.028602 | 0.028602 | 0.028602 | 0.0 | 6.40 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 3.45 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.14 Other | | 0.04299 | | | 9.62 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 499651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499651 -388.99743 -388.99743 304.51439 189.18806 127.02437 597.33073 -388.99743 0 499700 -389.00186 -389.00186 20.812352 12.097174 20.59342 29.74646 -389.00186 0 499800 -389.0022 -389.0022 -12.014288 -16.744698 -3.4192091 -15.878957 -389.0022 0 499900 -389.00223 -389.00223 -0.031576823 -0.063617563 0.18571069 -0.2168236 -389.00223 0 500000 -389.00223 -389.00223 -0.077003021 -0.070779773 -0.086114989 -0.074114299 -389.00223 0 500100 -389.00223 -389.00223 8.2347229e-06 -1.9462859e-05 3.086232e-05 1.3304708e-05 -389.00223 0 500200 -389.00223 -389.00223 1.6654456e-08 -7.0595369e-08 9.6293668e-08 2.4265069e-08 -389.00223 0 500219 -389.00223 -389.00223 -3.0041943e-08 -2.698671e-08 -3.6685001e-08 -2.6454116e-08 -389.00223 0 Loop time of 0.377417 on 1 procs for 568 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997431666 -389.002232017 -389.002232017 Force two-norm initial, final = 0.793819 3.05679e-10 Force max component initial, final = 0.71022 8.08661e-11 Final line search alpha, max atom move = 1 8.08661e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28601 | 0.28601 | 0.28601 | 0.0 | 75.78 Neigh | 0.04227 | 0.04227 | 0.04227 | 0.0 | 11.20 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 3.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.13 Other | | 0.03456 | | | 9.16 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500219 -388.93558 -388.93558 246.9348 131.42211 91.794328 517.58796 -388.93558 0 500300 -388.93912 -388.93912 -86.664436 -100.48361 -63.169369 -96.340328 -388.93912 0 500400 -388.93926 -388.93926 -0.22562089 -0.23996427 -0.33575625 -0.10114216 -388.93926 0 500500 -388.93927 -388.93927 0.1920059 0.19205779 0.20212608 0.18183385 -388.93927 0 500600 -388.93927 -388.93927 -0.11611984 -0.053860903 -0.18921397 -0.10528464 -388.93927 0 500695 -388.93927 -388.93927 0.027615562 0.038293593 0.023906128 0.020646964 -388.93927 0 Loop time of 0.287309 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.935577254 -388.939265406 -388.939265406 Force two-norm initial, final = 0.670579 6.50037e-05 Force max component initial, final = 0.615737 4.55768e-05 Final line search alpha, max atom move = 1 4.55768e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2289 | 0.2289 | 0.2289 | 0.0 | 79.67 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 7.29 Comm | 0.0098498 | 0.0098498 | 0.0098498 | 0.0 | 3.43 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.14 Other | | 0.02714 | | | 9.44 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: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 500695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500695 -388.88636 -388.88636 151.51517 4.3864417 56.715859 393.44322 -388.88636 0 500700 -388.8872 -388.8872 124.96992 -190.38444 -83.749251 649.04344 -388.8872 0 500800 -388.88862 -388.88862 -5.6363154 -2.2103373 -9.8524326 -4.8461763 -388.88862 0 500900 -388.88864 -388.88864 -0.26591634 -0.28111516 -0.45411244 -0.062521403 -388.88864 0 501000 -388.88864 -388.88864 -0.53855253 -0.59330671 -0.53044582 -0.49190506 -388.88864 0 501100 -388.88864 -388.88864 -0.00033144057 -0.0047599471 0.002609831 0.0011557944 -388.88864 0 501200 -388.88864 -388.88864 -1.8145685e-05 -1.8635827e-05 2.5913257e-05 -6.1714484e-05 -388.88864 0 501300 -388.88864 -388.88864 -3.8794058e-07 -3.5690307e-06 -5.5541332e-06 7.9593422e-06 -388.88864 0 501400 -388.88864 -388.88864 -2.3703294e-08 -2.448579e-08 -2.4290949e-08 -2.2333142e-08 -388.88864 0 501500 -388.88864 -388.88864 -5.0794719e-08 -6.0520748e-08 -5.7071719e-08 -3.4791691e-08 -388.88864 0 501600 -388.88864 -388.88864 6.2052447e-09 1.2503633e-08 6.0745234e-09 3.7577495e-11 -388.88864 0 501623 -388.88864 -388.88864 -3.7027353e-09 7.5422486e-10 -5.5138564e-09 -6.3485745e-09 -388.88864 0 Loop time of 0.563583 on 1 procs for 928 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 = -388.886356811 -388.888641939 -388.888641939 Force two-norm initial, final = 0.491573 1.12978e-11 Force max component initial, final = 0.468278 7.55458e-12 Final line search alpha, max atom move = 1 7.55458e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45965 | 0.45965 | 0.45965 | 0.0 | 81.56 Neigh | 0.029006 | 0.029006 | 0.029006 | 0.0 | 5.15 Comm | 0.019013 | 0.019013 | 0.019013 | 0.0 | 3.37 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.14 Other | | 0.05494 | | | 9.75 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: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 90 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 : 501623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501623 -388.85086 -388.85086 173.53976 114.50147 48.12003 357.99779 -388.85086 0 501700 -388.85278 -388.85278 -5.7690262 -7.3969019 -4.5848824 -5.3252943 -388.85278 0 501800 -388.85292 -388.85292 -0.61522047 0.30551555 0.20200046 -2.3531774 -388.85292 0 501900 -388.85292 -388.85292 -0.5224303 -0.090668538 -0.89177589 -0.58484647 -388.85292 0 502000 -388.85292 -388.85292 -0.084840694 -0.10101656 -0.061737842 -0.091767678 -388.85292 0 502100 -388.85292 -388.85292 -0.0016072164 0.0060450041 -0.014958168 0.0040915144 -388.85292 0 502200 -388.85292 -388.85292 -6.6864928e-05 -0.0012812294 0.00026937008 0.00081126459 -388.85292 0 502300 -388.85292 -388.85292 -1.0888235e-05 -5.1856857e-05 -1.9824889e-05 3.901704e-05 -388.85292 0 502400 -388.85292 -388.85292 -9.4673783e-08 -4.503366e-07 4.7102527e-07 -3.0471002e-07 -388.85292 0 502441 -388.85292 -388.85292 -5.4610948e-09 -5.4701306e-09 -5.8741668e-09 -5.038987e-09 -388.85292 0 Loop time of 0.508329 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850858918 -388.85292215 -388.85292215 Force two-norm initial, final = 0.464216 1.83293e-11 Force max component initial, final = 0.426253 6.99854e-12 Final line search alpha, max atom move = 1 6.99854e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40993 | 0.40993 | 0.40993 | 0.0 | 80.64 Neigh | 0.030327 | 0.030327 | 0.030327 | 0.0 | 5.97 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 3.46 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.14 Other | | 0.04965 | | | 9.77 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 98 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 : 502441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502441 -388.83375 -388.83375 144.09802 265.2779 14.279887 152.73627 -388.83375 0 502500 -388.8344 -388.8344 1.2457048 1.6607251 0.25507401 1.8213152 -388.8344 0 502600 -388.83444 -388.83444 -0.042253659 -0.0076641236 -0.046728752 -0.072368101 -388.83444 0 502700 -388.83444 -388.83444 -0.00045981645 -0.028107161 0.027538741 -0.00081102984 -388.83444 0 502800 -388.83444 -388.83444 -0.0024878262 -0.00043219385 -0.002124637 -0.0049066478 -388.83444 0 502819 -388.83444 -388.83444 2.2594927e-05 2.5588708e-05 2.5409705e-05 1.6786368e-05 -388.83444 0 Loop time of 0.216438 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833752838 -388.834435777 -388.834435777 Force two-norm initial, final = 0.372936 3.27841e-07 Force max component initial, final = 0.315998 6.29912e-08 Final line search alpha, max atom move = 1 6.29912e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18017 | 0.18017 | 0.18017 | 0.0 | 83.24 Neigh | 0.0071685 | 0.0071685 | 0.0071685 | 0.0 | 3.31 Comm | 0.0072505 | 0.0072505 | 0.0072505 | 0.0 | 3.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.15 Other | | 0.02146 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 502819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502819 -388.82991 -388.82991 -5.9059787 17.801753 -10.856705 -24.662984 -388.82991 0 502900 -388.82992 -388.82992 -0.45083736 -1.0131368 0.26405011 -0.60342542 -388.82992 0 503000 -388.82992 -388.82992 -0.51359299 -0.47617276 -0.89371422 -0.17089197 -388.82992 0 503100 -388.82992 -388.82992 -0.28079521 -0.49010175 -0.103576 -0.24870787 -388.82992 0 503200 -388.82992 -388.82992 -0.0039486309 0.02676233 -0.10100145 0.062393224 -388.82992 0 503300 -388.82992 -388.82992 2.1053952e-05 0.0002120065 -0.00020347464 5.4629995e-05 -388.82992 0 503364 -388.82992 -388.82992 5.8341395e-06 -1.0318775e-06 1.4893777e-05 3.6405189e-06 -388.82992 0 Loop time of 0.30662 on 1 procs for 545 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 = -388.82990563 -388.829918414 -388.829918414 Force two-norm initial, final = 0.040685 2.7651e-08 Force max component initial, final = 0.0293865 1.77463e-08 Final line search alpha, max atom move = 1 1.77463e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26252 | 0.26252 | 0.26252 | 0.0 | 85.62 Neigh | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.39 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 3.32 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.15 Other | | 0.0322 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 503364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503364 -388.83501 -388.83501 -84.025639 -69.78625 -33.225002 -149.06566 -388.83501 0 503400 -388.83521 -388.83521 23.718642 -1.4685352 5.0772955 67.547167 -388.83521 0 503500 -388.83524 -388.83524 2.1242248 2.3092818 2.2171561 1.8462365 -388.83524 0 503600 -388.83525 -388.83525 0.11312766 -0.00019123677 0.23357986 0.10599436 -388.83525 0 503700 -388.83525 -388.83525 0.13606144 0.17066714 0.065243756 0.17227342 -388.83525 0 503800 -388.83525 -388.83525 -0.00077778256 -0.0053567803 0.0033613596 -0.000337927 -388.83525 0 503900 -388.83525 -388.83525 -0.001096677 -0.0016831088 -0.0010125678 -0.00059435436 -388.83525 0 503998 -388.83525 -388.83525 -2.5896168e-06 2.2631025e-06 -6.5097595e-06 -3.5221935e-06 -388.83525 0 Loop time of 0.400818 on 1 procs for 634 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 = -388.835005561 -388.835245667 -388.835245667 Force two-norm initial, final = 0.203028 1.60622e-08 Force max component initial, final = 0.177614 7.75478e-09 Final line search alpha, max atom move = 1 7.75478e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32697 | 0.32697 | 0.32697 | 0.0 | 81.58 Neigh | 0.017779 | 0.017779 | 0.017779 | 0.0 | 4.44 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 3.44 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.14 Other | | 0.0416 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 503998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503998 -388.85518 -388.85518 -193.46587 -247.70771 -54.940994 -277.7489 -388.85518 0 504000 -388.85525 -388.85525 -25.391633 -14.431932 -64.823968 3.0810012 -388.85525 0 504100 -388.85627 -388.85627 0.29311712 3.774237 -5.9911935 3.0963079 -388.85627 0 504200 -388.85628 -388.85628 0.072793936 0.25662697 -0.5819442 0.54369904 -388.85628 0 504300 -388.85628 -388.85628 0.17655582 0.2025676 0.18080111 0.14629876 -388.85628 0 504400 -388.85628 -388.85628 -0.033560736 0.00098861808 -0.029791982 -0.071878843 -388.85628 0 504500 -388.85628 -388.85628 -0.0023575402 -0.0012242161 -0.0024425414 -0.0034058632 -388.85628 0 504600 -388.85628 -388.85628 -0.00049697685 -0.00064916836 -0.0010895824 0.00024782022 -388.85628 0 504700 -388.85628 -388.85628 -0.00015714451 -9.293817e-05 3.8381825e-05 -0.00041687719 -388.85628 0 504800 -388.85628 -388.85628 -2.756851e-06 -2.8947016e-06 -2.7754172e-06 -2.6004342e-06 -388.85628 0 504888 -388.85628 -388.85628 -2.0255455e-09 -3.2195743e-09 1.2335728e-10 -2.9804195e-09 -388.85628 0 Loop time of 0.531808 on 1 procs for 890 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 = -388.855180873 -388.856280739 -388.856280739 Force two-norm initial, final = 0.456763 1.09441e-11 Force max component initial, final = 0.330888 3.83523e-12 Final line search alpha, max atom move = 1 3.83523e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44071 | 0.44071 | 0.44071 | 0.0 | 82.87 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 3.39 Comm | 0.018067 | 0.018067 | 0.018067 | 0.0 | 3.40 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.15 Other | | 0.05407 | | | 10.17 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 504888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504888 -388.89153 -388.89153 -142.70246 -100.0814 -53.992728 -274.03324 -388.89153 0 504900 -388.89245 -388.89245 11.165708 24.217641 9.3362479 -0.056764244 -388.89245 0 505000 -388.89266 -388.89266 -0.70649353 -0.22442102 -4.0479282 2.1528687 -388.89266 0 505100 -388.89266 -388.89266 -0.0018052057 0.07552827 -0.0507666 -0.030177287 -388.89266 0 505200 -388.89266 -388.89266 -0.082269352 -0.06304802 -0.035172739 -0.1485873 -388.89266 0 505300 -388.89266 -388.89266 0.00025702124 0.0012243283 0.00075074625 -0.0012040109 -388.89266 0 505400 -388.89266 -388.89266 -3.1373506e-07 5.7432995e-06 3.4258511e-06 -1.0110356e-05 -388.89266 0 505500 -388.89266 -388.89266 -9.0526564e-08 -9.7964399e-08 -3.0792263e-08 -1.4282303e-07 -388.89266 0 505532 -388.89266 -388.89266 -1.6400219e-08 -1.3549835e-08 -1.8154732e-08 -1.749609e-08 -388.89266 0 Loop time of 0.388562 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.891534814 -388.892662064 -388.892662064 Force two-norm initial, final = 0.367456 7.3984e-11 Force max component initial, final = 0.326355 2.16142e-11 Final line search alpha, max atom move = 1 2.16142e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31773 | 0.31773 | 0.31773 | 0.0 | 81.77 Neigh | 0.017052 | 0.017052 | 0.017052 | 0.0 | 4.39 Comm | 0.013363 | 0.013363 | 0.013363 | 0.0 | 3.44 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.14 Other | | 0.03974 | | | 10.23 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 505532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505532 -388.93847 -388.93847 -125.86395 -14.561332 -63.761607 -299.26891 -388.93847 0 505600 -388.93988 -388.93988 9.5417543 22.191777 2.8999523 3.5335341 -388.93988 0 505700 -388.9399 -388.9399 0.88066149 1.5939339 -0.28746955 1.3355201 -388.9399 0 505800 -388.9399 -388.9399 0.80801248 0.12565817 0.096154364 2.2022249 -388.9399 0 505900 -388.9399 -388.9399 0.399656 1.8445615 -0.21616899 -0.42942455 -388.9399 0 506000 -388.9399 -388.9399 0.044286905 0.042731295 0.039095158 0.051034263 -388.9399 0 506100 -388.9399 -388.9399 8.6833936e-06 -0.0006541633 0.0013862999 -0.00070608637 -388.9399 0 506200 -388.9399 -388.9399 1.4163374e-05 0.00013172739 2.4202387e-05 -0.00011343966 -388.9399 0 506252 -388.9399 -388.9399 6.8896085e-07 -1.858386e-06 -1.2043953e-05 1.5969222e-05 -388.9399 0 Loop time of 0.411284 on 1 procs for 720 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 = -388.938470413 -388.939901653 -388.939901653 Force two-norm initial, final = 0.383863 2.47595e-08 Force max component initial, final = 0.356325 1.90152e-08 Final line search alpha, max atom move = 1 1.90152e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34427 | 0.34427 | 0.34427 | 0.0 | 83.71 Neigh | 0.011427 | 0.011427 | 0.011427 | 0.0 | 2.78 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.29 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.14 Other | | 0.04137 | | | 10.06 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 506252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506252 -388.99376 -388.99376 -214.88704 -145.42243 -107.24567 -391.99302 -388.99376 0 506300 -388.99619 -388.99619 4.2128525 4.7613092 1.6629423 6.2143059 -388.99619 0 506400 -388.99627 -388.99627 -3.6343925 -5.3684641 -5.5327692 -0.0019441567 -388.99627 0 506500 -388.99627 -388.99627 -1.4683895 -0.44189819 -2.8020687 -1.1612017 -388.99627 0 506600 -388.99627 -388.99627 -0.37042061 -0.1213519 -0.62537444 -0.36453547 -388.99627 0 506696 -388.99627 -388.99627 -0.0054273319 -0.041545045 -0.00336025 0.028623299 -388.99627 0 Loop time of 0.278203 on 1 procs for 444 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993764388 -388.99627295 -388.99627295 Force two-norm initial, final = 0.537956 6.63802e-05 Force max component initial, final = 0.46663 4.94433e-05 Final line search alpha, max atom move = 1 4.94433e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21696 | 0.21696 | 0.21696 | 0.0 | 77.98 Neigh | 0.023815 | 0.023815 | 0.023815 | 0.0 | 8.56 Comm | 0.0099664 | 0.0099664 | 0.0099664 | 0.0 | 3.58 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.14 Other | | 0.02702 | | | 9.71 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 506696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506696 -389.06155 -389.06155 -272.76006 -222.09533 -136.05678 -460.12807 -389.06155 0 506700 -389.06343 -389.06343 -386.00555 -475.33384 -754.56992 71.88711 -389.06343 0 506800 -389.06503 -389.06503 6.1994859 1.0316501 0.017086624 17.549721 -389.06503 0 506900 -389.06504 -389.06504 -1.5218194 -2.082951 -0.65940122 -1.8231059 -389.06504 0 507000 -389.06504 -389.06504 -0.21829313 -0.1773655 -0.32982469 -0.1476892 -389.06504 0 507100 -389.06504 -389.06504 -0.0053860423 0.069107914 -0.031506022 -0.053760018 -389.06504 0 507200 -389.06504 -389.06504 0.0027634697 0.017147539 0.0045588824 -0.013416013 -389.06504 0 507297 -389.06504 -389.06504 1.0323113e-06 -0.00023456391 -5.2341831e-05 0.00029000268 -389.06504 0 Loop time of 0.400252 on 1 procs for 601 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 = -389.061549748 -389.06504475 -389.06504475 Force two-norm initial, final = 0.658076 4.69268e-07 Force max component initial, final = 0.547552 3.45071e-07 Final line search alpha, max atom move = 1 3.45071e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3133 | 0.3133 | 0.3133 | 0.0 | 78.27 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 8.20 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 3.56 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.03922 | | | 9.80 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: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507297 -389.13826 -389.13826 -285.88248 -172.64376 -127.66169 -557.34199 -389.13826 0 507300 -389.13867 -389.13867 316.8714 222.02951 178.1801 550.40458 -389.13867 0 507400 -389.14319 -389.14319 16.613661 20.20071 11.308411 18.331862 -389.14319 0 507500 -389.14325 -389.14325 -0.24839252 -0.18479283 -0.23805282 -0.32233192 -389.14325 0 507600 -389.14325 -389.14325 -0.27908622 -0.15448051 -0.0076268784 -0.67515128 -389.14325 0 507700 -389.14325 -389.14325 0.1485316 0.18415707 0.12194204 0.1394957 -389.14325 0 507800 -389.14325 -389.14325 0.0049875006 0.010979963 -0.0010167881 0.0049993269 -389.14325 0 507816 -389.14325 -389.14325 0.00057519057 0.00058457557 0.00059558333 0.00054541279 -389.14325 0 Loop time of 0.346166 on 1 procs for 519 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 = -389.138257191 -389.143247247 -389.143247247 Force two-norm initial, final = 0.741055 1.4195e-06 Force max component initial, final = 0.662968 7.08005e-07 Final line search alpha, max atom move = 1 7.08005e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26952 | 0.26952 | 0.26952 | 0.0 | 77.86 Neigh | 0.028236 | 0.028236 | 0.028236 | 0.0 | 8.16 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 3.58 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.14 Other | | 0.03545 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507816 -389.22364 -389.22364 -304.60541 -119.3199 -100.65779 -693.83854 -389.22364 0 507900 -389.22947 -389.22947 3.9625742 4.7164167 -1.8454475 9.0167534 -389.22947 0 508000 -389.22952 -389.22952 2.4868029 0.56051175 3.6345928 3.265304 -389.22952 0 508100 -389.22952 -389.22952 0.5983682 0.45357823 0.44073796 0.90078842 -389.22952 0 508200 -389.22952 -389.22952 -0.036960919 0.022928228 -0.054980528 -0.078830456 -389.22952 0 508300 -389.22952 -389.22952 -0.0094897395 -0.0053761355 -0.043424123 0.02033104 -389.22952 0 508400 -389.22952 -389.22952 -6.3307499e-05 -6.7801575e-05 -6.3890996e-05 -5.8229927e-05 -389.22952 0 508500 -389.22952 -389.22952 -0.00027008923 -0.00034170522 -0.00021592148 -0.000252641 -389.22952 0 508600 -389.22952 -389.22952 -2.624148e-07 1.1942703e-06 1.1422595e-06 -3.1237742e-06 -389.22952 0 508700 -389.22952 -389.22952 5.397281e-09 1.8784176e-08 -1.7571495e-08 1.4979162e-08 -389.22952 0 508800 -389.22952 -389.22952 2.1926204e-09 1.2286498e-08 8.9969217e-10 -6.6083293e-09 -389.22952 0 508807 -389.22952 -389.22952 8.9265789e-09 1.1735245e-08 9.306127e-09 5.7383653e-09 -389.22952 0 Loop time of 0.579496 on 1 procs for 991 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 = -389.223639843 -389.229520311 -389.229520311 Force two-norm initial, final = 0.875131 1.94491e-11 Force max component initial, final = 0.824901 1.39439e-11 Final line search alpha, max atom move = 1 1.39439e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47607 | 0.47607 | 0.47607 | 0.0 | 82.15 Neigh | 0.02374 | 0.02374 | 0.02374 | 0.0 | 4.10 Comm | 0.020907 | 0.020907 | 0.020907 | 0.0 | 3.61 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.14 Other | | 0.05778 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 508807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508807 -389.30931 -389.30931 -240.19786 -67.612942 -75.756978 -577.22367 -389.30931 0 508900 -389.31369 -389.31369 -1.5364942 -1.031658 -1.1707539 -2.4070707 -389.31369 0 509000 -389.31372 -389.31372 -0.88957374 0.045765314 0.23333441 -2.9478209 -389.31372 0 509100 -389.31372 -389.31372 1.4174432 0.71483409 2.4887554 1.0487402 -389.31372 0 509200 -389.31372 -389.31372 0.48853664 0.61868594 0.33103932 0.51588466 -389.31372 0 509279 -389.31372 -389.31372 -0.0015377386 0.0016972138 -0.0033847076 -0.0029257219 -389.31372 0 Loop time of 0.321937 on 1 procs for 472 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 = -389.309306971 -389.313722317 -389.313722317 Force two-norm initial, final = 0.72842 1.09931e-05 Force max component initial, final = 0.685914 4.02038e-06 Final line search alpha, max atom move = 1 4.02038e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25184 | 0.25184 | 0.25184 | 0.0 | 78.23 Neigh | 0.02683 | 0.02683 | 0.02683 | 0.0 | 8.33 Comm | 0.011584 | 0.011584 | 0.011584 | 0.0 | 3.60 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.14 Other | | 0.03118 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509279 -389.38195 -389.38195 -173.0709 -60.62203 -41.189463 -417.40121 -389.38195 0 509300 -389.38451 -389.38451 70.96525 83.494921 89.754539 39.646292 -389.38451 0 509400 -389.38481 -389.38481 -26.388532 -33.097145 -22.009565 -24.058885 -389.38481 0 509500 -389.38481 -389.38481 0.74965703 0.34947601 0.65739855 1.2420965 -389.38481 0 509600 -389.38481 -389.38481 0.044041761 -0.0439161 -0.30397703 0.48001842 -389.38481 0 509700 -389.38481 -389.38481 -0.24436895 -0.39957998 -0.23320126 -0.10032562 -389.38481 0 509800 -389.38481 -389.38481 -0.09484638 -0.17785562 -0.17757003 0.070886515 -389.38481 0 509900 -389.38481 -389.38481 -0.22652213 -0.24246491 -0.11539139 -0.32171008 -389.38481 0 510000 -389.38481 -389.38481 -0.020651496 0.037790437 -0.084622607 -0.015122319 -389.38481 0 510100 -389.38481 -389.38481 -0.023458719 -0.021094621 -0.0262603 -0.023021236 -389.38481 0 510200 -389.38481 -389.38481 3.7679611e-05 -2.4648582e-06 3.7937277e-05 7.7566414e-05 -389.38481 0 510300 -389.38481 -389.38481 6.3729972e-07 1.1769037e-06 7.5430764e-07 -1.9312135e-08 -389.38481 0 510384 -389.38481 -389.38481 -6.8781683e-08 7.8392248e-07 -6.9934802e-07 -2.9091951e-07 -389.38481 0 Loop time of 0.991212 on 1 procs for 1105 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 = -389.381951327 -389.384814712 -389.384814712 Force two-norm initial, final = 0.535473 1.30246e-09 Force max component initial, final = 0.495819 9.30872e-10 Final line search alpha, max atom move = 1 9.30872e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85762 | 0.85762 | 0.85762 | 0.0 | 86.52 Neigh | 0.024556 | 0.024556 | 0.024556 | 0.0 | 2.48 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 2.43 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.11 Other | | 0.08364 | | | 8.44 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510384 -389.43245 -389.43245 -83.375081 -34.11356 6.8422671 -222.85395 -389.43245 0 510400 -389.43364 -389.43364 4.2327293 -0.40082608 -0.59356154 13.692576 -389.43364 0 510500 -389.43376 -389.43376 -0.61667371 -0.7527033 0.38773616 -1.485054 -389.43376 0 510600 -389.43376 -389.43376 -0.004200189 0.04827786 0.0039718444 -0.064850271 -389.43376 0 510700 -389.43376 -389.43376 0.0085951402 0.0076228033 0.0088696883 0.0092929291 -389.43376 0 510800 -389.43376 -389.43376 9.2304636e-06 1.10599e-05 1.5218176e-05 1.4133151e-06 -389.43376 0 510898 -389.43376 -389.43376 1.9591002e-07 2.2211743e-07 1.6773541e-07 1.9787723e-07 -389.43376 0 Loop time of 0.63082 on 1 procs for 514 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 = -389.432445775 -389.433757908 -389.433757908 Force two-norm initial, final = 0.29746 4.31761e-10 Force max component initial, final = 0.264655 2.6373e-10 Final line search alpha, max atom move = 1 2.6373e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51197 | 0.51197 | 0.51197 | 0.0 | 81.16 Neigh | 0.033279 | 0.033279 | 0.033279 | 0.0 | 5.28 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 2.22 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.0709 | | | 11.24 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 510898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510898 -389.45422 -389.45422 -18.87687 -9.9951734 -26.797708 -19.837728 -389.45422 0 510900 -389.45426 -389.45426 -52.126469 -182.14545 50.585875 -24.819834 -389.45426 0 511000 -389.4544 -389.4544 0.57699134 1.6702741 0.59538825 -0.53468831 -389.4544 0 511100 -389.4544 -389.4544 -0.0022715449 -0.020768507 0.0084276936 0.0055261789 -389.4544 0 511196 -389.4544 -389.4544 0.018484617 0.010120123 0.037186954 0.0081467754 -389.4544 0 Loop time of 0.231028 on 1 procs for 298 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 = -389.454224978 -389.45439581 -389.45439581 Force two-norm initial, final = 0.0672803 4.90222e-05 Force max component initial, final = 0.03182 4.4157e-05 Final line search alpha, max atom move = 1 4.4157e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19244 | 0.19244 | 0.19244 | 0.0 | 83.30 Neigh | 0.0035865 | 0.0035865 | 0.0035865 | 0.0 | 1.55 Comm | 0.0078351 | 0.0078351 | 0.0078351 | 0.0 | 3.39 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.16 Other | | 0.02675 | | | 11.58 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: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 9 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 : 511196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511196 -389.44178 -389.44178 -21.278667 22.865947 -9.1565757 -77.545373 -389.44178 0 511200 -389.44201 -389.44201 106.27471 128.13881 128.31462 62.370702 -389.44201 0 511300 -389.44204 -389.44204 1.7164806 4.2282778 0.83010634 0.091057781 -389.44204 0 511400 -389.44204 -389.44204 1.16293 2.2483751 1.1491728 0.091242017 -389.44204 0 511500 -389.44204 -389.44204 1.0017396 0.48181768 0.31614287 2.2072582 -389.44204 0 511600 -389.44204 -389.44204 0.0015077057 0.11326996 -0.091894695 -0.016852142 -389.44204 0 511700 -389.44204 -389.44204 -0.0087860881 0.022736315 -0.036291968 -0.012802611 -389.44204 0 511776 -389.44204 -389.44204 0.0066253761 -0.031944052 0.019710628 0.032109552 -389.44204 0 Loop time of 0.534432 on 1 procs for 580 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 = -389.441777893 -389.442040815 -389.442040815 Force two-norm initial, final = 0.117999 6.11039e-05 Force max component initial, final = 0.0920763 3.8129e-05 Final line search alpha, max atom move = 1 3.8129e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44459 | 0.44459 | 0.44459 | 0.0 | 83.19 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 1.89 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.06382 | | | 11.94 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 511776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511776 -389.39422 -389.39422 163.61003 159.72508 60.055067 271.04993 -389.39422 0 511800 -389.39607 -389.39607 -22.529187 -21.719551 -17.958053 -27.909957 -389.39607 0 511900 -389.39612 -389.39612 1.4254231 0.29214684 1.3931026 2.5910199 -389.39612 0 512000 -389.39613 -389.39613 0.1823333 0.59111857 -0.049239334 0.0051206699 -389.39613 0 512100 -389.39613 -389.39613 0.71655002 0.54827501 0.67949314 0.92188191 -389.39613 0 512200 -389.39613 -389.39613 -0.011596969 -0.024480452 0.0024998537 -0.012810309 -389.39613 0 512300 -389.39613 -389.39613 -0.00059044758 -0.0007670376 -0.00065219945 -0.00035210568 -389.39613 0 512400 -389.39613 -389.39613 -1.4666734e-05 -2.4531886e-05 -2.4164342e-05 4.6960261e-06 -389.39613 0 512500 -389.39613 -389.39613 4.1474006e-07 -3.6626348e-05 2.6964499e-05 1.0906069e-05 -389.39613 0 512600 -389.39613 -389.39613 9.746722e-09 9.7020378e-09 -1.3249985e-07 1.5203798e-07 -389.39613 0 512641 -389.39613 -389.39613 -3.8692794e-09 -4.3446688e-09 -4.1826007e-09 -3.0805688e-09 -389.39613 0 Loop time of 0.834155 on 1 procs for 865 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 = -389.394215647 -389.396134412 -389.396134412 Force two-norm initial, final = 0.419602 1.3459e-11 Force max component initial, final = 0.321828 5.15943e-12 Final line search alpha, max atom move = 1 5.15943e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70733 | 0.70733 | 0.70733 | 0.0 | 84.80 Neigh | 0.0204 | 0.0204 | 0.0204 | 0.0 | 2.45 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.69 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.11 Other | | 0.08287 | | | 9.94 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512641 -389.31937 -389.31937 183.73634 95.261703 15.822428 440.1249 -389.31937 0 512700 -389.32273 -389.32273 1.1011437 -12.992906 6.1142435 10.182093 -389.32273 0 512800 -389.32277 -389.32277 0.066928325 3.6990192 -1.0866696 -2.4115647 -389.32277 0 512900 -389.32277 -389.32277 -0.0034510593 0.057367502 -0.099044318 0.031323638 -389.32277 0 513000 -389.32277 -389.32277 0.002935395 0.0023432189 0.0023940041 0.004068962 -389.32277 0 513100 -389.32277 -389.32277 -0.0003943525 -0.0003456605 -0.00027655719 -0.0005608398 -389.32277 0 513200 -389.32277 -389.32277 6.9245663e-07 7.480786e-07 6.7579954e-07 6.5349174e-07 -389.32277 0 513300 -389.32277 -389.32277 -9.1823283e-09 -9.7086073e-09 -3.1200597e-09 -1.4718318e-08 -389.32277 0 513354 -389.32277 -389.32277 -1.4120254e-09 -1.4310087e-09 -2.6436283e-09 -1.614392e-10 -389.32277 0 Loop time of 0.645392 on 1 procs for 713 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 = -389.319370717 -389.322774431 -389.322774431 Force two-norm initial, final = 0.582127 9.81608e-12 Force max component initial, final = 0.522675 3.14031e-12 Final line search alpha, max atom move = 1 3.14031e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49961 | 0.49961 | 0.49961 | 0.0 | 77.41 Neigh | 0.053419 | 0.053419 | 0.053419 | 0.0 | 8.28 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 3.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.10 Other | | 0.06623 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 513354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513354 -389.22729 -389.22729 212.67911 41.815602 38.05921 558.16253 -389.22729 0 513400 -389.23169 -389.23169 44.807059 7.5456294 75.691729 51.183818 -389.23169 0 513500 -389.23187 -389.23187 0.11170631 0.17246734 0.12155699 0.041094602 -389.23187 0 513600 -389.23187 -389.23187 0.41147639 1.0626744 -0.33113645 0.50289117 -389.23187 0 513700 -389.23187 -389.23187 0.13040304 0.10267322 0.14188044 0.14665547 -389.23187 0 513800 -389.23187 -389.23187 0.0011977243 0.0034472412 0.0034480341 -0.0033021025 -389.23187 0 513839 -389.23187 -389.23187 -7.6977108e-06 2.6802682e-05 9.0806136e-06 -5.8976428e-05 -389.23187 0 Loop time of 0.303372 on 1 procs for 485 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 = -389.227289797 -389.231870276 -389.231870276 Force two-norm initial, final = 0.715263 1.98208e-07 Force max component initial, final = 0.663005 7.00429e-08 Final line search alpha, max atom move = 1 7.00429e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24676 | 0.24676 | 0.24676 | 0.0 | 81.34 Neigh | 0.013976 | 0.013976 | 0.013976 | 0.0 | 4.61 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 3.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.14 Other | | 0.03165 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 513839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513839 -389.12728 -389.12728 247.02948 38.924191 68.382664 633.78159 -389.12728 0 513900 -389.13256 -389.13256 -44.830666 -8.4322757 28.751422 -154.81114 -389.13256 0 514000 -389.13264 -389.13264 2.8788811 5.3826818 6.4828285 -3.228867 -389.13264 0 514100 -389.13265 -389.13265 -0.11508882 -0.078748387 -0.057340481 -0.2091776 -389.13265 0 514200 -389.13265 -389.13265 -0.042888339 -0.045673112 -0.055831645 -0.027160259 -389.13265 0 514300 -389.13265 -389.13265 0.0033430273 0.0020954584 0.0038946434 0.0040389801 -389.13265 0 514400 -389.13265 -389.13265 2.7180704e-06 1.8538074e-05 -2.204599e-05 1.1662128e-05 -389.13265 0 514500 -389.13265 -389.13265 2.8718128e-06 3.3239274e-06 2.6792575e-06 2.6122536e-06 -389.13265 0 514541 -389.13265 -389.13265 4.3732443e-08 7.792045e-08 5.1604435e-08 1.672443e-09 -389.13265 0 Loop time of 0.546104 on 1 procs for 702 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 = -389.127276174 -389.132649039 -389.132649039 Force two-norm initial, final = 0.806493 1.23097e-10 Force max component initial, final = 0.75304 9.26281e-11 Final line search alpha, max atom move = 1 9.26281e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43391 | 0.43391 | 0.43391 | 0.0 | 79.45 Neigh | 0.032759 | 0.032759 | 0.032759 | 0.0 | 6.00 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 2.89 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.12 Other | | 0.06291 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 102 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 : 514541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514541 -389.07825 -389.07825 159.31628 27.576064 75.605606 374.76718 -389.07825 0 514600 -389.07985 -389.07985 -23.977667 -7.9506747 -37.34276 -26.639567 -389.07985 0 514700 -389.07991 -389.07991 -2.2695147 -1.2843149 -2.6309205 -2.8933087 -389.07991 0 514800 -389.07991 -389.07991 -0.16494978 -0.047405608 -0.18608814 -0.26135558 -389.07991 0 514900 -389.07991 -389.07991 -0.79570612 -1.5600061 -0.60632675 -0.22078552 -389.07991 0 515000 -389.07991 -389.07991 -0.18258434 -0.23275084 -0.17582919 -0.13917299 -389.07991 0 515100 -389.07991 -389.07991 -0.029580739 0.07353549 0.061080938 -0.22335865 -389.07991 0 515200 -389.07991 -389.07991 -0.0081162552 -0.018796673 -0.011776298 0.0062242057 -389.07991 0 515300 -389.07991 -389.07991 8.7579571e-06 2.0689492e-05 -2.7059808e-05 3.2644187e-05 -389.07991 0 515400 -389.07991 -389.07991 9.1854164e-07 3.2428554e-05 -4.1513445e-06 -2.5521584e-05 -389.07991 0 515500 -389.07991 -389.07991 -4.7450594e-07 -3.2836795e-07 -3.6046497e-07 -7.346849e-07 -389.07991 0 515544 -389.07991 -389.07991 2.0326106e-09 -1.2378704e-10 -4.5524424e-11 6.2671432e-09 -389.07991 0 Loop time of 0.658968 on 1 procs for 1003 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 = -389.07824835 -389.079912741 -389.079912741 Force two-norm initial, final = 0.476265 1.97879e-11 Force max component initial, final = 0.445444 7.44843e-12 Final line search alpha, max atom move = 1 7.44843e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53883 | 0.53883 | 0.53883 | 0.0 | 81.77 Neigh | 0.01287 | 0.01287 | 0.01287 | 0.0 | 1.95 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 3.27 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.15 Other | | 0.08452 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 515544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515544 -388.97187 -388.97187 326.82478 146.69238 94.136151 739.64582 -388.97187 0 515600 -388.97865 -388.97865 -14.86479 -18.542314 -21.966926 -4.0851299 -388.97865 0 515700 -388.97886 -388.97886 -2.3026467 -3.8306871 -2.0630534 -1.0141995 -388.97886 0 515800 -388.97888 -388.97888 -0.17096819 -0.1417071 -0.37468867 0.0034912119 -388.97888 0 515900 -388.97888 -388.97888 0.31029925 0.1415622 1.3997279 -0.61039231 -388.97888 0 516000 -388.97888 -388.97888 -0.0019357835 -0.0011986152 -0.0013739164 -0.003234819 -388.97888 0 516031 -388.97888 -388.97888 -0.0012661134 -0.0018708679 -0.0018719809 -5.5491519e-05 -388.97888 0 Loop time of 0.421162 on 1 procs for 487 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 = -388.971872751 -388.978878332 -388.978878332 Force two-norm initial, final = 0.947595 3.58014e-06 Force max component initial, final = 0.879355 2.22704e-06 Final line search alpha, max atom move = 1 2.22704e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29559 | 0.29559 | 0.29559 | 0.0 | 70.18 Neigh | 0.061376 | 0.061376 | 0.061376 | 0.0 | 14.57 Comm | 0.012699 | 0.012699 | 0.012699 | 0.0 | 3.02 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.05096 | | | 12.10 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: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516031 -388.88495 -388.88495 406.81308 296.4013 144.39959 779.63834 -388.88495 0 516100 -388.8931 -388.8931 -6.0888806 -6.1852249 -5.6019178 -6.4794989 -388.8931 0 516200 -388.89341 -388.89341 -1.0541381 -0.30920744 -1.4049078 -1.4482991 -388.89341 0 516300 -388.89342 -388.89342 1.3970475 2.0900486 1.3914113 0.70968259 -388.89342 0 516400 -388.89342 -388.89342 0.052296565 0.087442203 0.05659942 0.012848072 -388.89342 0 516500 -388.89342 -388.89342 0.023335164 -0.0058237683 0.0803399 -0.0045106402 -388.89342 0 516600 -388.89342 -388.89342 0.021320689 0.032474009 0.025662742 0.0058253153 -388.89342 0 516700 -388.89342 -388.89342 0.0038447016 0.0025958383 0.0058048903 0.0031333763 -388.89342 0 516800 -388.89342 -388.89342 -0.00046287411 0.0015708784 -0.0026192033 -0.00034029744 -388.89342 0 516807 -388.89342 -388.89342 0.00075204033 0.00030274659 0.00027950043 0.001673874 -388.89342 0 Loop time of 0.667832 on 1 procs for 776 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 = -388.88495206 -388.893418224 -388.893418224 Force two-norm initial, final = 1.04462 2.0576e-06 Force max component initial, final = 0.927429 1.99106e-06 Final line search alpha, max atom move = 1 1.99106e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54126 | 0.54126 | 0.54126 | 0.0 | 81.05 Neigh | 0.038656 | 0.038656 | 0.038656 | 0.0 | 5.79 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 2.80 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.11 Other | | 0.06832 | | | 10.23 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: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 118 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 : 516807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516807 -388.82157 -388.82157 302.93236 143.16076 107.40211 658.23421 -388.82157 0 516900 -388.82798 -388.82798 6.5924377 -7.4768293 -1.5075945 28.761737 -388.82798 0 517000 -388.82821 -388.82821 -1.9435271 -4.9121121 -3.6688347 2.7503654 -388.82821 0 517100 -388.82821 -388.82821 -0.035576544 -0.095570782 -0.072116492 0.060957643 -388.82821 0 517200 -388.82821 -388.82821 0.0069321504 0.0067755603 0.0027907631 0.011230128 -388.82821 0 517275 -388.82821 -388.82821 0.0017340557 -0.0098621126 0.011031209 0.0040330704 -388.82821 0 Loop time of 0.350101 on 1 procs for 468 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 = -388.821565108 -388.828212625 -388.828212625 Force two-norm initial, final = 0.841054 2.24872e-05 Force max component initial, final = 0.783676 1.31445e-05 Final line search alpha, max atom move = 1 1.31445e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27573 | 0.27573 | 0.27573 | 0.0 | 78.76 Neigh | 0.026816 | 0.026816 | 0.026816 | 0.0 | 7.66 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 3.50 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.13 Other | | 0.03475 | | | 9.93 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 517275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517275 -388.77253 -388.77253 191.25175 123.4559 65.120728 385.17861 -388.77253 0 517300 -388.77502 -388.77502 -3.8661263 -8.7777051 -9.8066785 6.9860047 -388.77502 0 517400 -388.7754 -388.7754 -1.1300353 11.024727 -2.6416393 -11.773193 -388.7754 0 517500 -388.77542 -388.77542 -1.7083558 -1.0257735 -2.4397813 -1.6595127 -388.77542 0 517600 -388.77542 -388.77542 -2.464307 -2.6392648 -2.4471844 -2.3064719 -388.77542 0 517700 -388.77542 -388.77542 -0.00034710868 8.7008265e-05 -0.0023563402 0.0012280059 -388.77542 0 517800 -388.77542 -388.77542 0.00056213199 0.00056524249 0.0006051463 0.00051600717 -388.77542 0 517900 -388.77542 -388.77542 -3.5865685e-06 3.1047021e-05 -9.4593346e-06 -3.2347392e-05 -388.77542 0 518000 -388.77542 -388.77542 1.710588e-07 1.0669384e-06 4.5001961e-06 -5.0539582e-06 -388.77542 0 518100 -388.77542 -388.77542 -2.4055904e-09 1.2841357e-09 -1.9964128e-09 -6.5044943e-09 -388.77542 0 518200 -388.77542 -388.77542 -1.2546126e-08 1.5830085e-09 -2.0263487e-08 -1.8957899e-08 -388.77542 0 518247 -388.77542 -388.77542 1.8839757e-09 2.7941966e-09 1.747634e-09 1.1100963e-09 -388.77542 0 Loop time of 0.697007 on 1 procs for 972 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 = -388.772529654 -388.775419696 -388.775419696 Force two-norm initial, final = 0.51394 4.95147e-12 Force max component initial, final = 0.458901 3.33017e-12 Final line search alpha, max atom move = 1 3.33017e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56064 | 0.56064 | 0.56064 | 0.0 | 80.44 Neigh | 0.039622 | 0.039622 | 0.039622 | 0.0 | 5.68 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 3.44 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.14 Other | | 0.07154 | | | 10.26 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 112 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 : 518247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518247 -388.73296 -388.73296 200.42099 208.01994 66.835195 326.40782 -388.73296 0 518300 -388.73533 -388.73533 -8.8926398 -13.769107 -11.992627 -0.91618621 -388.73533 0 518400 -388.73546 -388.73546 1.1535803 1.0135442 1.3072216 1.1399752 -388.73546 0 518500 -388.73546 -388.73546 -1.2000247 -1.0908465 -0.54871669 -1.9605108 -388.73546 0 518600 -388.73546 -388.73546 2.9361973 2.4663183 1.8793678 4.4629059 -388.73546 0 518700 -388.73546 -388.73546 -0.11285738 -0.070829396 -0.17906486 -0.088677898 -388.73546 0 518800 -388.73546 -388.73546 -0.067791905 -0.025847554 -0.13063629 -0.046891873 -388.73546 0 518900 -388.73546 -388.73546 -0.023629511 0.016671162 -0.015863088 -0.071696607 -388.73546 0 519000 -388.73546 -388.73546 -0.0050229064 -0.016787812 0.046257381 -0.044538289 -388.73546 0 519100 -388.73546 -388.73546 2.0968277e-05 -0.00038103253 -2.8595611e-05 0.00047253297 -388.73546 0 519200 -388.73546 -388.73546 1.1176684e-06 1.2561464e-06 2.4926624e-06 -3.9580362e-07 -388.73546 0 519300 -388.73546 -388.73546 -5.655891e-09 -5.8840099e-09 -5.7075736e-09 -5.3760895e-09 -388.73546 0 519318 -388.73546 -388.73546 3.0112491e-10 3.9822287e-10 6.3205666e-10 -1.269048e-10 -388.73546 0 Loop time of 0.728873 on 1 procs for 1071 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 = -388.732964369 -388.7354635 -388.7354635 Force two-norm initial, final = 0.487952 3.14703e-12 Force max component initial, final = 0.389037 7.53781e-13 Final line search alpha, max atom move = 1 7.53781e-13 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59148 | 0.59148 | 0.59148 | 0.0 | 81.15 Neigh | 0.033426 | 0.033426 | 0.033426 | 0.0 | 4.59 Comm | 0.025238 | 0.025238 | 0.025238 | 0.0 | 3.46 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.16 Other | | 0.07738 | | | 10.62 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 519318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519318 -388.70985 -388.70985 205.54697 315.46631 58.880535 242.29407 -388.70985 0 519400 -388.71164 -388.71164 5.1452911 3.0512563 6.7538662 5.630751 -388.71164 0 519500 -388.71169 -388.71169 0.65548627 -0.4857828 0.23539201 2.2168496 -388.71169 0 519600 -388.71169 -388.71169 0.35948314 0.39700543 0.28476273 0.39668125 -388.71169 0 519700 -388.71169 -388.71169 0.0082740247 0.028944001 0.00097594019 -0.0050978673 -388.71169 0 519800 -388.71169 -388.71169 0.11280022 0.083562284 0.12865651 0.12618186 -388.71169 0 519900 -388.71169 -388.71169 0.0012127894 0.00054510154 -0.0062502561 0.0093435226 -388.71169 0 520000 -388.71169 -388.71169 0.00028265708 -0.0012376147 -3.8467876e-05 0.0021240538 -388.71169 0 520100 -388.71169 -388.71169 -1.6983782e-06 0.00016530939 -0.00012845502 -4.1949502e-05 -388.71169 0 520200 -388.71169 -388.71169 6.6232657e-09 1.0193872e-07 2.1518777e-08 -1.035877e-07 -388.71169 0 520300 -388.71169 -388.71169 -7.8417616e-08 -6.1360021e-08 -8.8923131e-08 -8.4969696e-08 -388.71169 0 520343 -388.71169 -388.71169 -8.3593458e-09 -9.275805e-09 -6.3641937e-09 -9.4380387e-09 -388.71169 0 Loop time of 0.700085 on 1 procs for 1025 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 = -388.709848803 -388.711686568 -388.711686568 Force two-norm initial, final = 0.490552 1.81631e-11 Force max component initial, final = 0.376167 1.12556e-11 Final line search alpha, max atom move = 1 1.12556e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57771 | 0.57771 | 0.57771 | 0.0 | 82.52 Neigh | 0.01984 | 0.01984 | 0.01984 | 0.0 | 2.83 Comm | 0.024474 | 0.024474 | 0.024474 | 0.0 | 3.50 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.14 Other | | 0.07687 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 Neighbor list builds = 49 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 : 520343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520343 -388.70237 -388.70237 69.015821 124.01129 23.217627 59.818549 -388.70237 0 520400 -388.70262 -388.70262 -1.4641284 -1.2781962 -1.5911362 -1.5230527 -388.70262 0 520500 -388.70263 -388.70263 -0.61470838 -0.71711329 -0.71525828 -0.41175356 -388.70263 0 520600 -388.70263 -388.70263 -0.032329283 0.1246176 0.0088160004 -0.23042145 -388.70263 0 520700 -388.70263 -388.70263 -0.10451682 -0.11689693 -0.22626842 0.029614881 -388.70263 0 520800 -388.70263 -388.70263 -0.040808016 -0.040960299 -0.043604219 -0.03785953 -388.70263 0 520900 -388.70263 -388.70263 -0.011699526 -0.010054193 -0.0066290222 -0.018415363 -388.70263 0 521000 -388.70263 -388.70263 -0.00032660317 -0.0017771967 0.0017363048 -0.00093891753 -388.70263 0 521100 -388.70263 -388.70263 0.00016233726 0.00085548653 0.00012140453 -0.0004898793 -388.70263 0 521200 -388.70263 -388.70263 2.9415989e-09 4.8045731e-09 -6.8720073e-09 1.0892231e-08 -388.70263 0 521300 -388.70263 -388.70263 -3.1444073e-08 -3.183291e-08 -3.8238034e-08 -2.4261276e-08 -388.70263 0 521350 -388.70263 -388.70263 4.2754367e-09 5.3095827e-09 6.2210649e-09 1.2956627e-09 -388.70263 0 Loop time of 0.628966 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702367992 -388.702629079 -388.702629079 Force two-norm initial, final = 0.170952 1.07821e-11 Force max component initial, final = 0.147948 7.42378e-12 Final line search alpha, max atom move = 1 7.42378e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53216 | 0.53216 | 0.53216 | 0.0 | 84.61 Neigh | 0.0052431 | 0.0052431 | 0.0052431 | 0.0 | 0.83 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 3.37 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.15 Other | | 0.06922 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 521350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521350 -388.70211 -388.70211 -28.989563 -3.4749508 -27.199712 -56.294026 -388.70211 0 521400 -388.70215 -388.70215 -7.1975879 -6.4590502 -12.651613 -2.4821003 -388.70215 0 521500 -388.70215 -388.70215 0.045698219 0.090380024 0.019486277 0.027228357 -388.70215 0 521600 -388.70215 -388.70215 0.19156305 0.22278376 0.061478262 0.29042712 -388.70215 0 521700 -388.70215 -388.70215 0.042111047 0.040034824 0.047022816 0.039275502 -388.70215 0 521800 -388.70215 -388.70215 0.078774588 0.051125146 0.094371933 0.090826686 -388.70215 0 521900 -388.70215 -388.70215 0.0044717399 -0.010969725 0.0031368107 0.021248134 -388.70215 0 521930 -388.70215 -388.70215 0.0026523468 0.0037384468 0.0024225763 0.0017960172 -388.70215 0 Loop time of 0.343656 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702108675 -388.702153027 -388.702153027 Force two-norm initial, final = 0.0751281 7.73203e-06 Force max component initial, final = 0.0671731 4.4604e-06 Final line search alpha, max atom move = 1 4.4604e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28627 | 0.28627 | 0.28627 | 0.0 | 83.30 Neigh | 0.0094543 | 0.0094543 | 0.0094543 | 0.0 | 2.75 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 3.39 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.14 Other | | 0.0357 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 521930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521930 -388.7107 -388.7107 -153.93149 -188.09064 -76.358089 -197.34573 -388.7107 0 522000 -388.7117 -388.7117 3.8849179 22.240908 -9.6159254 -0.97022875 -388.7117 0 522100 -388.71175 -388.71175 -0.27508722 -0.48578873 -0.071364402 -0.26810853 -388.71175 0 522200 -388.71175 -388.71175 0.078317537 0.046504718 0.16679982 0.021648076 -388.71175 0 522300 -388.71175 -388.71175 -0.004041948 -0.0088694853 -0.00099909304 -0.0022572657 -388.71175 0 522400 -388.71175 -388.71175 1.6502765e-05 1.4392108e-05 -2.2484352e-05 5.7600539e-05 -388.71175 0 522469 -388.71175 -388.71175 -5.8405255e-07 -4.9580994e-07 -6.8637026e-07 -5.6997745e-07 -388.71175 0 Loop time of 0.362815 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 = -388.710701288 -388.711750851 -388.711750851 Force two-norm initial, final = 0.342916 1.57465e-09 Force max component initial, final = 0.235463 8.1851e-10 Final line search alpha, max atom move = 1 8.1851e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29466 | 0.29466 | 0.29466 | 0.0 | 81.22 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 4.63 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 3.46 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.14 Other | | 0.0382 | | | 10.53 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 522469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522469 -388.73635 -388.73635 -246.37793 -310.36975 -100.69758 -328.06645 -388.73635 0 522500 -388.73849 -388.73849 60.492104 71.0846 38.482614 71.909099 -388.73849 0 522600 -388.73888 -388.73888 2.1507375 9.3066855 -2.813487 -0.040985914 -388.73888 0 522700 -388.73889 -388.73889 -2.3191779 -0.60486897 -3.5189009 -2.8337638 -388.73889 0 522800 -388.7389 -388.7389 -0.1041297 -0.97411424 1.6692937 -1.0075686 -388.7389 0 522900 -388.7389 -388.7389 -0.21740933 -0.30979304 -0.2458703 -0.096564653 -388.7389 0 523000 -388.7389 -388.7389 -0.27074789 -0.43294856 -0.26990843 -0.10938667 -388.7389 0 523100 -388.7389 -388.7389 -0.011262453 -0.016198069 -0.0065998413 -0.010989447 -388.7389 0 523200 -388.7389 -388.7389 -0.016419322 -0.015945076 -0.12879971 0.095486822 -388.7389 0 523300 -388.7389 -388.7389 0.01214055 0.013526696 0.012946877 0.0099480766 -388.7389 0 523400 -388.7389 -388.7389 0.01062839 0.011301538 0.011948365 0.008635268 -388.7389 0 523500 -388.7389 -388.7389 -0.00022419495 -0.00088393634 -0.00027412522 0.00048547671 -388.7389 0 523501 -388.7389 -388.7389 0.0026247978 0.0017728814 0.0026806004 0.0034209116 -388.7389 0 Loop time of 0.641008 on 1 procs for 1032 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 = -388.73634775 -388.738900446 -388.738900446 Force two-norm initial, final = 0.563311 5.67506e-06 Force max component initial, final = 0.391271 4.07967e-06 Final line search alpha, max atom move = 1 4.07967e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52026 | 0.52026 | 0.52026 | 0.0 | 81.16 Neigh | 0.033523 | 0.033523 | 0.033523 | 0.0 | 5.23 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 3.45 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.15 Other | | 0.06393 | | | 9.97 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 523501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523501 -388.77976 -388.77976 -217.01075 -187.59933 -95.414685 -368.01823 -388.77976 0 523600 -388.7825 -388.7825 13.66533 20.121413 8.9701491 11.904427 -388.7825 0 523700 -388.78256 -388.78256 0.44531927 0.29693364 1.2294649 -0.19044073 -388.78256 0 523800 -388.78256 -388.78256 0.69962189 0.15569509 1.4895322 0.45363838 -388.78256 0 523900 -388.78256 -388.78256 -0.59500564 -0.35435968 -0.76281777 -0.66783945 -388.78256 0 524000 -388.78256 -388.78256 0.051600616 -0.017459908 0.054635434 0.11762632 -388.78256 0 524100 -388.78256 -388.78256 1.5775203e-05 8.9604409e-05 3.2340406e-05 -7.4619206e-05 -388.78256 0 524136 -388.78256 -388.78256 0.00021532549 0.00013311161 0.00025178999 0.00026107487 -388.78256 0 Loop time of 0.434821 on 1 procs for 635 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 = -388.779758412 -388.782556426 -388.782556426 Force two-norm initial, final = 0.524122 7.08996e-07 Force max component initial, final = 0.438683 3.11208e-07 Final line search alpha, max atom move = 1 3.11208e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35346 | 0.35346 | 0.35346 | 0.0 | 81.29 Neigh | 0.019702 | 0.019702 | 0.019702 | 0.0 | 4.53 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 3.49 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.15 Other | | 0.04575 | | | 10.52 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 524136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524136 -388.83565 -388.83565 -197.34354 -110.83663 -85.183565 -396.01042 -388.83565 0 524200 -388.83858 -388.83858 -22.087219 2.6504484 -48.051924 -20.860182 -388.83858 0 524300 -388.83871 -388.83871 -5.8665692 -5.5393097 -5.57108 -6.4893178 -388.83871 0 524400 -388.83871 -388.83871 -0.081183937 -0.2955441 -0.0019743749 0.053966665 -388.83871 0 524500 -388.83871 -388.83871 0.028047431 0.029455078 0.035328742 0.019358473 -388.83871 0 524600 -388.83871 -388.83871 0.007222861 0.0036454757 0.0075701046 0.010453003 -388.83871 0 524700 -388.83871 -388.83871 6.2027424e-05 0.00013192625 1.6594576e-05 3.756145e-05 -388.83871 0 524800 -388.83871 -388.83871 5.2821343e-06 6.715815e-06 5.3379357e-06 3.7926523e-06 -388.83871 0 524900 -388.83871 -388.83871 -3.1083481e-07 -1.6121854e-07 -4.2834659e-07 -3.4293928e-07 -388.83871 0 525000 -388.83871 -388.83871 -4.2791345e-09 -6.1862172e-09 -7.3628689e-09 7.1168266e-10 -388.83871 0 525028 -388.83871 -388.83871 5.4137314e-11 -5.7237068e-10 5.5502823e-10 1.7975439e-10 -388.83871 0 Loop time of 0.584109 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835654806 -388.838713253 -388.838713253 Force two-norm initial, final = 0.524779 1.51435e-12 Force max component initial, final = 0.471842 6.81718e-13 Final line search alpha, max atom move = 1 6.81718e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46932 | 0.46932 | 0.46932 | 0.0 | 80.35 Neigh | 0.034186 | 0.034186 | 0.034186 | 0.0 | 5.85 Comm | 0.020324 | 0.020324 | 0.020324 | 0.0 | 3.48 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.14 Other | | 0.05931 | | | 10.15 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 92 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 : 525028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525028 -388.90177 -388.90177 -220.27965 -126.44564 -82.291254 -452.10207 -388.90177 0 525100 -388.90568 -388.90568 4.2336623 3.0613159 5.1485938 4.4910771 -388.90568 0 525200 -388.90575 -388.90575 0.4704866 0.75194539 0.38782797 0.27168644 -388.90575 0 525300 -388.90575 -388.90575 0.14873439 0.16245538 0.15226418 0.1314836 -388.90575 0 525400 -388.90575 -388.90575 0.0039150844 0.013613677 0.00074825028 -0.0026166742 -388.90575 0 525500 -388.90575 -388.90575 -0.0004647081 -0.00050165677 -0.00049286192 -0.00039960563 -388.90575 0 525555 -388.90575 -388.90575 -6.9631696e-06 2.6515308e-05 -9.9045687e-05 5.1640871e-05 -388.90575 0 Loop time of 0.348953 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901770851 -388.905748812 -388.905748812 Force two-norm initial, final = 0.59754 1.56863e-07 Force max component initial, final = 0.538467 1.17906e-07 Final line search alpha, max atom move = 1 1.17906e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26661 | 0.26661 | 0.26661 | 0.0 | 76.40 Neigh | 0.035741 | 0.035741 | 0.035741 | 0.0 | 10.24 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 3.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03311 | | | 9.49 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 101 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 : 525555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525555 -388.98205 -388.98205 -316.56379 -288.62648 -113.38359 -547.68131 -388.98205 0 525600 -388.98724 -388.98724 -8.1215071 -8.2436442 -7.3668205 -8.7540566 -388.98724 0 525700 -388.98743 -388.98743 -0.45507961 -0.12428696 -0.92498522 -0.31596665 -388.98743 0 525800 -388.98743 -388.98743 -0.634002 -1.2052552 -0.49081278 -0.205938 -388.98743 0 525900 -388.98743 -388.98743 -0.46419446 -0.6684162 -0.36528712 -0.35888007 -388.98743 0 526000 -388.98743 -388.98743 0.11756342 0.11533282 0.22549529 0.011862136 -388.98743 0 526100 -388.98743 -388.98743 0.088263686 0.11558394 0.096558841 0.052648272 -388.98743 0 526200 -388.98743 -388.98743 0.081681385 0.11728144 0.092559959 0.035202756 -388.98743 0 526300 -388.98743 -388.98743 0.0050258361 0.015481983 -0.0034704511 0.0030659761 -388.98743 0 526400 -388.98743 -388.98743 0.0010102094 0.0098259793 -0.016840325 0.010044974 -388.98743 0 526500 -388.98743 -388.98743 0.0022189729 0.0031584411 0.0078727108 -0.004374233 -388.98743 0 526600 -388.98743 -388.98743 -8.7133312e-05 -0.00065063879 0.00021459513 0.00017464373 -388.98743 0 526688 -388.98743 -388.98743 1.9693329e-07 -3.7806924e-06 4.6494574e-06 -2.7796518e-07 -388.98743 0 Loop time of 0.750449 on 1 procs for 1133 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98204956 -388.98742823 -388.98742823 Force two-norm initial, final = 0.783495 2.18286e-08 Force max component initial, final = 0.652015 5.53175e-09 Final line search alpha, max atom move = 1 5.53175e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6131 | 0.6131 | 0.6131 | 0.0 | 81.70 Neigh | 0.031217 | 0.031217 | 0.031217 | 0.0 | 4.16 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 3.47 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.15 Other | | 0.07877 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 526688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526688 -389.07547 -389.07547 -341.01339 -207.64154 -68.461456 -746.93717 -389.07547 0 526700 -389.08142 -389.08142 109.64843 110.31426 -131.46906 350.10009 -389.08142 0 526800 -389.08334 -389.08334 16.553621 -10.770546 -1.5405115 61.97192 -389.08334 0 526900 -389.08354 -389.08354 -0.73442291 -1.3669645 -0.98512969 0.14882542 -389.08354 0 527000 -389.08354 -389.08354 0.29519828 0.11333282 0.17709087 0.59517114 -389.08354 0 527100 -389.08354 -389.08354 -0.22790137 -0.039355703 -0.45934711 -0.18500131 -389.08354 0 527200 -389.08354 -389.08354 -0.032494305 -0.041268763 -0.012419438 -0.043794714 -389.08354 0 527251 -389.08354 -389.08354 0.0024790012 0.0005586425 0.004974234 0.001904127 -389.08354 0 Loop time of 0.378721 on 1 procs for 563 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075473028 -389.083543873 -389.083543873 Force two-norm initial, final = 0.95863 1.42766e-05 Force max component initial, final = 0.888755 5.91332e-06 Final line search alpha, max atom move = 1 5.91332e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28224 | 0.28224 | 0.28224 | 0.0 | 74.53 Neigh | 0.045666 | 0.045666 | 0.045666 | 0.0 | 12.06 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 3.79 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.14 Other | | 0.03582 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527251 -389.18248 -389.18248 -282.19831 -84.66453 -26.384647 -735.54575 -389.18248 0 527300 -389.18913 -389.18913 -59.971606 -31.389211 -96.31987 -52.205738 -389.18913 0 527400 -389.18956 -389.18956 1.2969258 2.0144842 2.5640929 -0.68779976 -389.18956 0 527500 -389.1896 -389.1896 1.1818122 3.1499111 1.1498172 -0.75429172 -389.1896 0 527600 -389.1896 -389.1896 -4.0138196 -5.6895315 -1.2067458 -5.1451815 -389.1896 0 527700 -389.18961 -389.18961 0.050140177 0.021783535 -0.14436432 0.27300132 -389.18961 0 527800 -389.18961 -389.18961 0.014222095 0.015770263 0.015235718 0.011660305 -389.18961 0 527900 -389.18961 -389.18961 0.0016009842 0.0076500558 -0.00012149965 -0.0027256035 -389.18961 0 528000 -389.18961 -389.18961 0.00023432493 0.00028821033 0.00024743529 0.00016732917 -389.18961 0 528100 -389.18961 -389.18961 1.2056927e-05 1.3747471e-05 1.0256605e-05 1.2166704e-05 -389.18961 0 528200 -389.18961 -389.18961 -5.9894389e-09 -1.8901744e-08 1.7100443e-08 -1.6167016e-08 -389.18961 0 528245 -389.18961 -389.18961 5.2956169e-08 6.3745408e-08 6.7961226e-08 2.7161872e-08 -389.18961 0 Loop time of 0.678333 on 1 procs for 994 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182483478 -389.189605423 -389.189605423 Force two-norm initial, final = 0.917144 1.17224e-10 Force max component initial, final = 0.874598 8.07567e-11 Final line search alpha, max atom move = 1 8.07567e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53675 | 0.53675 | 0.53675 | 0.0 | 79.13 Neigh | 0.048728 | 0.048728 | 0.048728 | 0.0 | 7.18 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 3.54 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.14 Other | | 0.06773 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528245 -389.28747 -389.28747 -268.11235 -94.665841 -53.329642 -656.34157 -389.28747 0 528300 -389.29315 -389.29315 22.252923 64.904295 -12.564147 14.418621 -389.29315 0 528400 -389.29341 -389.29341 3.653522 3.503719 3.4354787 4.0213684 -389.29341 0 528500 -389.29342 -389.29342 1.924564 1.0955162 1.6942504 2.9839254 -389.29342 0 528600 -389.29342 -389.29342 0.010553599 0.014201399 0.080911264 -0.063451867 -389.29342 0 528672 -389.29342 -389.29342 -0.017039647 0.01706533 -0.0099802218 -0.058204049 -389.29342 0 Loop time of 0.308096 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287468763 -389.293417356 -389.293417356 Force two-norm initial, final = 0.831436 7.3829e-05 Force max component initial, final = 0.780032 6.91893e-05 Final line search alpha, max atom move = 1 6.91893e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23195 | 0.23195 | 0.23195 | 0.0 | 75.29 Neigh | 0.034446 | 0.034446 | 0.034446 | 0.0 | 11.18 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 3.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.13 Other | | 0.02968 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 104 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 : 528672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528672 -389.37717 -389.37717 -246.50853 -136.08021 -91.996002 -511.44937 -389.37717 0 528700 -389.38116 -389.38116 -66.64341 -71.602027 -52.956708 -75.371494 -389.38116 0 528800 -389.38148 -389.38148 -1.2276281 -3.1116323 -0.97919649 0.4079445 -389.38148 0 528900 -389.38148 -389.38148 0.038174649 -0.032460084 0.10820272 0.038781315 -389.38148 0 529000 -389.38148 -389.38148 0.067914837 0.17414723 0.16294735 -0.13335007 -389.38148 0 529088 -389.38148 -389.38148 4.0446384e-05 0.00035771136 0.00048227138 -0.00071864358 -389.38148 0 Loop time of 0.306401 on 1 procs for 416 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 = -389.377166474 -389.381480337 -389.381480337 Force two-norm initial, final = 0.678198 6.93248e-06 Force max component initial, final = 0.607606 2.20093e-06 Final line search alpha, max atom move = 1 2.20093e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22915 | 0.22915 | 0.22915 | 0.0 | 74.79 Neigh | 0.036186 | 0.036186 | 0.036186 | 0.0 | 11.81 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 3.73 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.13 Other | | 0.02916 | | | 9.52 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 112 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 : 529088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529088 -389.44236 -389.44236 -152.87783 -76.219138 -60.249274 -322.16506 -389.44236 0 529100 -389.44436 -389.44436 27.147222 33.242533 58.760145 -10.561011 -389.44436 0 529200 -389.44464 -389.44464 12.15822 16.849645 5.6619903 13.963025 -389.44464 0 529300 -389.44465 -389.44465 -0.031308915 -0.022509427 0.034233476 -0.10565079 -389.44465 0 529400 -389.44465 -389.44465 -0.0017700057 0.028738631 -0.023015179 -0.011033469 -389.44465 0 529500 -389.44465 -389.44465 0.00092825697 0.0010551452 0.00094794616 0.00078167955 -389.44465 0 529538 -389.44465 -389.44465 -0.003539842 -0.0056875292 -0.004016283 -0.00091571389 -389.44465 0 Loop time of 0.295825 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442363561 -389.444646055 -389.444646055 Force two-norm initial, final = 0.433998 8.3567e-06 Force max component initial, final = 0.382608 6.75254e-06 Final line search alpha, max atom move = 1 6.75254e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23457 | 0.23457 | 0.23457 | 0.0 | 79.29 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 7.08 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 3.53 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.14 Other | | 0.02933 | | | 9.92 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 529538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529538 -389.4765 -389.4765 -28.975366 45.385535 -23.815324 -108.49631 -389.4765 0 529600 -389.477 -389.477 -0.58247404 -0.6807819 -0.42341931 -0.64322092 -389.477 0 529700 -389.477 -389.477 -0.68788152 -1.3090145 -0.24817746 -0.50645263 -389.477 0 529800 -389.477 -389.477 -0.56455375 -0.74207984 -0.84591694 -0.10566446 -389.477 0 529900 -389.477 -389.477 -0.17551195 -0.12658984 -0.17680595 -0.22314008 -389.477 0 530000 -389.477 -389.477 -0.24100866 0.17534037 -0.34460269 -0.55376366 -389.477 0 530100 -389.477 -389.477 -0.18796829 -0.30207883 -0.23065082 -0.031175232 -389.477 0 530200 -389.477 -389.477 -0.11436129 -0.060652467 -0.11954566 -0.16288574 -389.477 0 530300 -389.477 -389.477 0.014117925 0.015300746 -0.012864169 0.039917199 -389.477 0 530400 -389.477 -389.477 7.8444406e-05 -0.00049152476 -6.8571058e-05 0.00079542904 -389.477 0 530500 -389.477 -389.477 4.8838808e-05 -3.2281282e-05 -5.574934e-05 0.00023454705 -389.477 0 530600 -389.477 -389.477 2.4734864e-06 -6.7579616e-06 1.0043133e-05 4.1352882e-06 -389.477 0 530700 -389.477 -389.477 1.590679e-08 2.0724408e-08 1.2863038e-08 1.4132925e-08 -389.477 0 530704 -389.477 -389.477 9.0570848e-09 1.2769717e-08 6.9592179e-09 7.4423196e-09 -389.477 0 Loop time of 0.733096 on 1 procs for 1166 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 = -389.476504189 -389.476999752 -389.476999752 Force two-norm initial, final = 0.165836 4.18623e-11 Force max component initial, final = 0.128823 1.51598e-11 Final line search alpha, max atom move = 1 1.51598e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.619 | 0.619 | 0.619 | 0.0 | 84.44 Neigh | 0.012464 | 0.012464 | 0.012464 | 0.0 | 1.70 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 3.23 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.15 Other | | 0.0766 | | | 10.45 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: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 530704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530704 -389.47584 -389.47584 -70.301688 1.439271 -131.1061 -81.23823 -389.47584 0 530800 -389.47591 -389.47591 -1.1912857 -1.4171657 -0.46680622 -1.6898854 -389.47591 0 530900 -389.47591 -389.47591 0.0032490759 -0.0069162144 -0.026552655 0.043216098 -389.47591 0 531000 -389.47591 -389.47591 3.2950971e-06 -9.248491e-05 4.4399285e-05 5.7970917e-05 -389.47591 0 531100 -389.47591 -389.47591 -0.00020582345 -0.0001770776 -0.00020257214 -0.00023782061 -389.47591 0 531200 -389.47591 -389.47591 -1.073296e-08 -8.8690956e-09 -5.007404e-09 -1.8322379e-08 -389.47591 0 531227 -389.47591 -389.47591 7.2615242e-09 1.1522898e-08 1.2682036e-08 -2.420361e-09 -389.47591 0 Loop time of 0.33743 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 = -389.47584472 -389.47590751 -389.47590751 Force two-norm initial, final = 0.184639 2.68073e-11 Force max component initial, final = 0.155663 1.50578e-11 Final line search alpha, max atom move = 1 1.50578e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28515 | 0.28515 | 0.28515 | 0.0 | 84.51 Neigh | 0.0049274 | 0.0049274 | 0.0049274 | 0.0 | 1.46 Comm | 0.011051 | 0.011051 | 0.011051 | 0.0 | 3.28 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.15 Other | | 0.03572 | | | 10.59 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 531227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531227 -389.44299 -389.44299 47.787217 82.085945 -62.53358 123.80929 -389.44299 0 531300 -389.4439 -389.4439 -0.38257061 -0.65463701 -0.10762734 -0.38544748 -389.4439 0 531400 -389.4439 -389.4439 0.18205147 0.42785531 0.10897675 0.0093223542 -389.4439 0 531500 -389.4439 -389.4439 0.38334762 0.49372743 0.035735053 0.62058039 -389.4439 0 531600 -389.4439 -389.4439 -0.062688299 -0.28581006 0.29785056 -0.20010539 -389.4439 0 531700 -389.4439 -389.4439 0.0050483899 0.0051132354 0.0043835559 0.0056483786 -389.4439 0 531751 -389.4439 -389.4439 -0.0048795794 -0.0058924963 -0.0054514586 -0.0032947831 -389.4439 0 Loop time of 0.328402 on 1 procs for 524 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 = -389.442986608 -389.443901415 -389.443901415 Force two-norm initial, final = 0.228224 1.03118e-05 Force max component initial, final = 0.146985 6.99569e-06 Final line search alpha, max atom move = 1 6.99569e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27128 | 0.27128 | 0.27128 | 0.0 | 82.61 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 3.82 Comm | 0.01098 | 0.01098 | 0.01098 | 0.0 | 3.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.14 Other | | 0.03303 | | | 10.06 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: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 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 : 531751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531751 -389.38396 -389.38396 127.34841 63.997467 8.1307782 309.91699 -389.38396 0 531800 -389.38601 -389.38601 8.5474634 -1.8034997 -11.55072 38.99661 -389.38601 0 531900 -389.38606 -389.38606 1.7997993 1.0432836 1.9804152 2.3756991 -389.38606 0 532000 -389.38607 -389.38607 0.41388979 0.26490922 0.3624487 0.61431143 -389.38607 0 532100 -389.38607 -389.38607 0.10778163 0.13341372 0.092172265 0.097758889 -389.38607 0 532200 -389.38607 -389.38607 0.0014959184 0.033499193 0.015656711 -0.044668149 -389.38607 0 532226 -389.38607 -389.38607 -0.0013372753 -0.0054244447 0.0034110536 -0.0019984349 -389.38607 0 Loop time of 0.322228 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 = -389.383962975 -389.386065262 -389.386065262 Force two-norm initial, final = 0.416824 2.85263e-05 Force max component initial, final = 0.367957 8.15012e-06 Final line search alpha, max atom move = 1 8.15012e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25102 | 0.25102 | 0.25102 | 0.0 | 77.90 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 8.50 Comm | 0.011709 | 0.011709 | 0.011709 | 0.0 | 3.63 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.14 Other | | 0.03157 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 84 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 : 532226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532226 -389.30702 -389.30702 178.16 34.647135 58.885601 440.94726 -389.30702 0 532300 -389.31014 -389.31014 -2.0581116 -1.1097316 -2.710161 -2.3544422 -389.31014 0 532400 -389.31018 -389.31018 -0.097171147 -0.078833386 -0.24238317 0.029703116 -389.31018 0 532500 -389.31018 -389.31018 -0.016956661 -0.34665807 0.13360995 0.16217814 -389.31018 0 532545 -389.31018 -389.31018 -0.00032619423 0.004347261 -0.00039253055 -0.0049333132 -389.31018 0 Loop time of 0.225249 on 1 procs for 319 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 = -389.307023988 -389.310179753 -389.310179753 Force two-norm initial, final = 0.571642 1.63072e-05 Force max component initial, final = 0.52362 5.85763e-06 Final line search alpha, max atom move = 1 5.85763e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16261 | 0.16261 | 0.16261 | 0.0 | 72.19 Neigh | 0.033462 | 0.033462 | 0.033462 | 0.0 | 14.86 Comm | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 3.86 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.14 Other | | 0.02011 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 100 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 : 532545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532545 -389.22128 -389.22128 223.4243 41.074291 95.430645 533.76798 -389.22128 0 532600 -389.2252 -389.2252 6.2211384 8.010991 4.9033268 5.7490974 -389.2252 0 532700 -389.22528 -389.22528 -0.5281329 -0.72603416 0.74983661 -1.6082012 -389.22528 0 532800 -389.22528 -389.22528 -0.36959619 -0.35101271 -0.2122818 -0.54549407 -389.22528 0 532900 -389.22528 -389.22528 0.1241515 0.079372558 0.12054939 0.17253255 -389.22528 0 533000 -389.22528 -389.22528 -0.010649691 -0.17709224 0.14172704 0.0034161264 -389.22528 0 533066 -389.22528 -389.22528 -0.0091637158 -0.017587446 -0.0048284369 -0.0050752649 -389.22528 0 Loop time of 0.34632 on 1 procs for 521 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 = -389.221279716 -389.225283617 -389.225283617 Force two-norm initial, final = 0.687047 2.43393e-05 Force max component initial, final = 0.634004 2.08993e-05 Final line search alpha, max atom move = 1 2.08993e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27268 | 0.27268 | 0.27268 | 0.0 | 78.74 Neigh | 0.026899 | 0.026899 | 0.026899 | 0.0 | 7.77 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 3.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.14 Other | | 0.03393 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533066 -389.13637 -389.13637 239.25899 65.157038 104.63479 547.98514 -389.13637 0 533100 -389.14017 -389.14017 -7.7777491 -9.5327144 1.7394262 -15.539959 -389.14017 0 533200 -389.14038 -389.14038 -2.2539568 -2.2647738 -10.254874 5.7577774 -389.14038 0 533300 -389.14039 -389.14039 0.13956913 0.39760464 -0.52887288 0.54997565 -389.14039 0 533400 -389.14039 -389.14039 -0.086013313 -0.12570258 -0.043330422 -0.089006933 -389.14039 0 533500 -389.14039 -389.14039 0.0058752608 0.0055828213 0.0066085058 0.0054344554 -389.14039 0 533600 -389.14039 -389.14039 1.9789488e-05 2.0110957e-05 2.3624775e-05 1.5632732e-05 -389.14039 0 533700 -389.14039 -389.14039 1.3626226e-07 2.5845508e-07 -5.0017397e-08 2.003491e-07 -389.14039 0 533800 -389.14039 -389.14039 -3.8658889e-08 -3.7085011e-08 -3.1814051e-08 -4.7077603e-08 -389.14039 0 533849 -389.14039 -389.14039 8.9143089e-09 1.3543702e-08 -1.8168389e-08 3.1367614e-08 -389.14039 0 Loop time of 0.503318 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136370872 -389.140385509 -389.140385509 Force two-norm initial, final = 0.705206 4.63078e-11 Force max component initial, final = 0.651105 3.72676e-11 Final line search alpha, max atom move = 1 3.72676e-11 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41044 | 0.41044 | 0.41044 | 0.0 | 81.55 Neigh | 0.024875 | 0.024875 | 0.024875 | 0.0 | 4.94 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 3.40 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.14 Other | | 0.05002 | | | 9.94 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 533849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533849 -389.06014 -389.06014 246.54177 120.24334 98.249372 521.13261 -389.06014 0 533900 -389.06366 -389.06366 -26.98491 -31.433738 -23.328632 -26.192358 -389.06366 0 534000 -389.06375 -389.06375 2.4004304 1.9427477 5.3723094 -0.11376569 -389.06375 0 534100 -389.06376 -389.06376 -0.24171469 -0.2968267 -0.1539423 -0.27437509 -389.06376 0 534200 -389.06376 -389.06376 -0.59422743 -0.56356935 -0.6865135 -0.53259943 -389.06376 0 534300 -389.06376 -389.06376 -0.18335129 -0.24371022 0.11617838 -0.42252203 -389.06376 0 534400 -389.06376 -389.06376 -0.16656781 0.080021515 -0.21234773 -0.3673772 -389.06376 0 534500 -389.06376 -389.06376 -0.10125799 -0.31857349 -0.01653166 0.031331174 -389.06376 0 534600 -389.06376 -389.06376 -0.11972423 -0.22037558 -0.020621417 -0.11817568 -389.06376 0 534700 -389.06376 -389.06376 -0.028110248 -0.023319633 0.054297394 -0.11530851 -389.06376 0 534800 -389.06376 -389.06376 -0.012522383 -0.046625777 -0.00055659828 0.0096152277 -389.06376 0 534900 -389.06376 -389.06376 -0.017389432 -0.025619167 -0.037791591 0.011242461 -389.06376 0 535000 -389.06376 -389.06376 -7.5380173e-05 -5.9518516e-05 -0.00046546577 0.00029884376 -389.06376 0 535100 -389.06376 -389.06376 1.0799043e-05 1.8613886e-05 8.2733861e-06 5.5098576e-06 -389.06376 0 535200 -389.06376 -389.06376 6.3255303e-09 7.0870957e-09 4.1911738e-09 7.6983214e-09 -389.06376 0 535283 -389.06376 -389.06376 1.3179378e-09 5.498057e-10 7.6489951e-09 -4.2449874e-09 -389.06376 0 Loop time of 0.94251 on 1 procs for 1434 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060142523 -389.063756062 -389.063756062 Force two-norm initial, final = 0.67865 1.17236e-11 Force max component initial, final = 0.619429 9.09623e-12 Final line search alpha, max atom move = 1 9.09623e-12 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77497 | 0.77497 | 0.77497 | 0.0 | 82.22 Neigh | 0.036835 | 0.036835 | 0.036835 | 0.0 | 3.91 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 3.43 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.03 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.15 Other | | 0.09671 | | | 10.26 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 535283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535283 -388.99821 -388.99821 237.22566 149.89667 84.387726 477.39257 -388.99821 0 535300 -389.00062 -389.00062 -26.757048 -28.004781 1.3374194 -53.603784 -389.00062 0 535400 -389.00117 -389.00117 -9.1576078 -11.253115 -13.069686 -3.1500223 -389.00117 0 535500 -389.0012 -389.0012 1.2814012 4.3117217 -4.560876 4.0933581 -389.0012 0 535600 -389.0012 -389.0012 1.257779 1.0156168 1.0564051 1.701315 -389.0012 0 535700 -389.0012 -389.0012 -0.0016834021 0.036747545 -0.0043725825 -0.037425169 -389.0012 0 535800 -389.0012 -389.0012 0.00023082837 4.8387431e-05 0.00023124266 0.00041285501 -389.0012 0 535900 -389.0012 -389.0012 5.3643807e-06 -2.8889382e-06 5.5377484e-06 1.3444332e-05 -389.0012 0 536000 -389.0012 -389.0012 -5.7261413e-07 -8.7310027e-07 -9.0947412e-07 6.4731981e-08 -389.0012 0 536100 -389.0012 -389.0012 7.6949527e-08 -1.430248e-07 -2.3527259e-08 3.9740064e-07 -389.0012 0 536178 -389.0012 -389.0012 3.283036e-09 1.1304362e-08 -5.8955599e-10 -8.6569783e-10 -389.0012 0 Loop time of 0.600149 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9982118 -389.001197781 -389.001197781 Force two-norm initial, final = 0.628638 1.36968e-11 Force max component initial, final = 0.567673 1.3447e-11 Final line search alpha, max atom move = 1 1.3447e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48159 | 0.48159 | 0.48159 | 0.0 | 80.25 Neigh | 0.036545 | 0.036545 | 0.036545 | 0.0 | 6.09 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 3.52 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.14 Other | | 0.0599 | | | 9.98 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536178 -388.94963 -388.94963 97.598506 -56.396827 18.217938 330.97441 -388.94963 0 536200 -388.95088 -388.95088 -32.705351 -31.554597 -32.010839 -34.550617 -388.95088 0 536300 -388.95112 -388.95112 -0.32043044 0.34535183 -1.3607838 0.054140607 -388.95112 0 536400 -388.95113 -388.95113 0.44093965 0.12960967 0.82867608 0.36453321 -388.95113 0 536500 -388.95113 -388.95113 -0.12240978 -0.25097136 -0.016117571 -0.10014041 -388.95113 0 536600 -388.95113 -388.95113 0.060269204 0.067357444 0.057513774 0.055936394 -388.95113 0 536700 -388.95113 -388.95113 0.016150972 0.015625165 0.019815565 0.013012185 -388.95113 0 536734 -388.95113 -388.95113 -0.00031015096 0.0022449738 0.0026482645 -0.0058236912 -388.95113 0 Loop time of 0.390956 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949631678 -388.951127872 -388.951127872 Force two-norm initial, final = 0.416698 8.72002e-06 Force max component initial, final = 0.39373 6.92661e-06 Final line search alpha, max atom move = 1 6.92661e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3084 | 0.3084 | 0.3084 | 0.0 | 78.88 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 7.34 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 3.54 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.14 Other | | 0.03934 | | | 10.06 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 88 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 : 536734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536734 -388.91292 -388.91292 121.97406 55.712511 9.4093145 300.80034 -388.91292 0 536800 -388.91407 -388.91407 0.67007411 4.1141854 3.3593072 -5.4632702 -388.91407 0 536900 -388.91414 -388.91414 0.65026682 0.70212486 0.482394 0.76628158 -388.91414 0 537000 -388.91414 -388.91414 -0.67885981 -0.5841475 -0.43536198 -1.01707 -388.91414 0 537100 -388.91414 -388.91414 -0.001136975 0.011006056 -0.002668493 -0.011748488 -388.91414 0 537200 -388.91414 -388.91414 -0.10905382 -0.079167862 -0.22641922 -0.021574379 -388.91414 0 537300 -388.91414 -388.91414 -0.0016220083 0.0043599915 -0.0028535426 -0.0063724738 -388.91414 0 537399 -388.91414 -388.91414 -1.2953796e-05 0.0001266515 -7.5822094e-05 -8.9690801e-05 -388.91414 0 Loop time of 0.459284 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912917019 -388.914139816 -388.914139816 Force two-norm initial, final = 0.37673 2.1155e-07 Force max component initial, final = 0.357922 1.50743e-07 Final line search alpha, max atom move = 1 1.50743e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36308 | 0.36308 | 0.36308 | 0.0 | 79.05 Neigh | 0.033305 | 0.033305 | 0.033305 | 0.0 | 7.25 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 3.52 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.14 Other | | 0.04599 | | | 10.01 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: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 106 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537399 -388.89295 -388.89295 191.45072 236.00899 23.170888 315.17228 -388.89295 0 537400 -388.893 -388.893 -71.155342 -47.553609 -178.88264 12.970223 -388.893 0 537500 -388.89432 -388.89432 -1.6956996 -4.1397247 7.1391633 -8.0865374 -388.89432 0 537600 -388.89435 -388.89435 -0.67984325 -0.58639205 -2.4871408 1.0340031 -388.89435 0 537700 -388.89435 -388.89435 -1.2208334 -1.2302132 -1.2881136 -1.1441734 -388.89435 0 537800 -388.89435 -388.89435 -0.48926569 -0.61774686 -1.1619498 0.31189959 -388.89435 0 537900 -388.89435 -388.89435 -0.001090049 0.024685902 0.10349625 -0.1314523 -388.89435 0 538000 -388.89435 -388.89435 0.012985189 0.016333725 0.020997311 0.0016245312 -388.89435 0 538100 -388.89435 -388.89435 -0.0027261197 -0.0033575958 -0.0036485093 -0.001172254 -388.89435 0 538200 -388.89435 -388.89435 -1.9111993e-07 9.9770908e-06 1.3500149e-05 -2.40506e-05 -388.89435 0 538300 -388.89435 -388.89435 1.4996104e-10 -1.0699654e-09 -1.6294018e-09 3.1492502e-09 -388.89435 0 538399 -388.89435 -388.89435 3.3459607e-09 -1.4784535e-10 4.2169008e-09 5.9688267e-09 -388.89435 0 Loop time of 0.675453 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.892949321 -388.894353448 -388.894353448 Force two-norm initial, final = 0.477299 1.00163e-11 Force max component initial, final = 0.375135 7.10451e-12 Final line search alpha, max atom move = 1 7.10451e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54957 | 0.54957 | 0.54957 | 0.0 | 81.36 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 4.75 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 3.43 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.14 Other | | 0.06949 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 538399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538399 -388.89058 -388.89058 25.804852 37.356183 -3.6280687 43.686443 -388.89058 0 538400 -388.89058 -388.89058 -14.698439 -8.8639702 -31.459047 -3.7722985 -388.89058 0 538500 -388.89061 -388.89061 -1.7918897 -2.5323211 -2.2437727 -0.59957551 -388.89061 0 538600 -388.89061 -388.89061 -0.623517 -0.36800171 -1.1827756 -0.31977366 -388.89061 0 538700 -388.89061 -388.89061 -0.68158598 -0.78540973 -0.79627319 -0.463075 -388.89061 0 538800 -388.89061 -388.89061 0.12315241 0.13619518 0.08488847 0.14837358 -388.89061 0 538900 -388.89061 -388.89061 -0.0067305108 0.0040486362 0.0071315894 -0.031371758 -388.89061 0 538994 -388.89061 -388.89061 -0.00090063369 0.007992917 -0.0063810763 -0.0043137417 -388.89061 0 Loop time of 0.43851 on 1 procs for 595 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890577149 -388.89061149 -388.89061149 Force two-norm initial, final = 0.0707392 1.95891e-05 Force max component initial, final = 0.0520227 9.51819e-06 Final line search alpha, max atom move = 1 9.51819e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37035 | 0.37035 | 0.37035 | 0.0 | 84.46 Neigh | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.44 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 3.36 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.16 Other | | 0.05068 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 538994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538994 -388.89638 -388.89638 -92.15927 -101.0851 -27.715949 -147.67676 -388.89638 0 539000 -388.89651 -388.89651 36.573019 65.215148 4.3667377 40.137173 -388.89651 0 539100 -388.89661 -388.89661 -1.2583032 -2.8239962 -3.1811525 2.2302391 -388.89661 0 539200 -388.89661 -388.89661 -1.2712875 -1.3948877 -0.43729122 -1.9816836 -388.89661 0 539300 -388.89661 -388.89661 -0.01954206 -0.39659638 0.17773818 0.16023202 -388.89661 0 539400 -388.89661 -388.89661 0.053458868 0.057982175 0.050371672 0.052022757 -388.89661 0 539500 -388.89661 -388.89661 0.000422926 0.0012229336 -4.985542e-05 9.5699797e-05 -388.89661 0 539600 -388.89661 -388.89661 1.5265584e-05 1.1713845e-05 -4.1155564e-05 7.5238471e-05 -388.89661 0 539608 -388.89661 -388.89661 1.451858e-05 9.977047e-06 1.9463245e-05 1.4115449e-05 -388.89661 0 Loop time of 0.435432 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896375961 -388.896614839 -388.896614839 Force two-norm initial, final = 0.219107 6.58187e-08 Force max component initial, final = 0.175865 2.31732e-08 Final line search alpha, max atom move = 1 2.31732e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35086 | 0.35086 | 0.35086 | 0.0 | 80.58 Neigh | 0.021884 | 0.021884 | 0.021884 | 0.0 | 5.03 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.52 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.14 Other | | 0.04661 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 539608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539608 -388.91704 -388.91704 -156.60877 -200.26846 -28.095703 -241.46214 -388.91704 0 539700 -388.91782 -388.91782 0.2478114 1.9878377 -1.3667687 0.12236513 -388.91782 0 539800 -388.91782 -388.91782 0.62704726 0.39514984 0.68870344 0.7972885 -388.91782 0 539900 -388.91782 -388.91782 0.0060372479 0.0098679076 -0.012230526 0.020474362 -388.91782 0 540000 -388.91782 -388.91782 0.16399718 0.1381536 0.23107478 0.12276315 -388.91782 0 540100 -388.91782 -388.91782 0.00159867 0.012653672 -0.01353816 0.0056804982 -388.91782 0 540200 -388.91782 -388.91782 3.8506514e-06 2.9603786e-05 -3.5735245e-05 1.7683414e-05 -388.91782 0 540300 -388.91782 -388.91782 4.5320084e-07 -4.3743299e-06 1.5145472e-06 4.2193852e-06 -388.91782 0 540377 -388.91782 -388.91782 1.7642727e-06 1.6636583e-06 1.8902871e-06 1.7388727e-06 -388.91782 0 Loop time of 0.519091 on 1 procs for 769 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917040227 -388.917822522 -388.917822522 Force two-norm initial, final = 0.383513 3.6904e-09 Force max component initial, final = 0.287505 2.24989e-09 Final line search alpha, max atom move = 1 2.24989e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43427 | 0.43427 | 0.43427 | 0.0 | 83.66 Neigh | 0.010284 | 0.010284 | 0.010284 | 0.0 | 1.98 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 3.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.15 Other | | 0.05628 | | | 10.84 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 540377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540377 -388.9519 -388.9519 -94.421148 -38.857093 -19.08218 -225.32417 -388.9519 0 540400 -388.95257 -388.95257 1.0934805 5.9119339 -2.3425135 -0.28897886 -388.95257 0 540500 -388.95265 -388.95265 0.44638103 1.4196322 -1.367336 1.2868469 -388.95265 0 540600 -388.95265 -388.95265 0.0031955043 -0.10878996 -0.021647056 0.14002353 -388.95265 0 540700 -388.95265 -388.95265 -0.019462053 0.067357168 0.038155713 -0.16389904 -388.95265 0 540800 -388.95265 -388.95265 -0.0026379276 -0.0037301472 -0.003511951 -0.00067168471 -388.95265 0 540900 -388.95265 -388.95265 -0.0002378437 -0.00090863719 0.0041005075 -0.0039054015 -388.95265 0 540921 -388.95265 -388.95265 -0.00068628858 -0.00070676832 -0.0018772446 0.00052514719 -388.95265 0 Loop time of 0.378958 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951900789 -388.952653699 -388.952653699 Force two-norm initial, final = 0.286476 2.52051e-06 Force max component initial, final = 0.268222 2.23415e-06 Final line search alpha, max atom move = 1 2.23415e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30323 | 0.30323 | 0.30323 | 0.0 | 80.02 Neigh | 0.022388 | 0.022388 | 0.022388 | 0.0 | 5.91 Comm | 0.01337 | 0.01337 | 0.01337 | 0.0 | 3.53 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.14 Other | | 0.03934 | | | 10.38 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 540921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540921 -388.99617 -388.99617 -82.657885 34.71967 -28.659325 -254.034 -388.99617 0 541000 -388.9972 -388.9972 -1.2069177 -6.502162 1.7710049 1.1104041 -388.9972 0 541100 -388.99722 -388.99722 0.22466858 -0.88181114 0.57373642 0.98208045 -388.99722 0 541200 -388.99722 -388.99722 0.04673229 0.047933379 0.034914678 0.057348812 -388.99722 0 541300 -388.99722 -388.99722 0.0072649444 0.033506236 -0.048861045 0.037149642 -388.99722 0 541400 -388.99722 -388.99722 3.338516e-06 4.6408636e-05 3.5740147e-05 -7.2133234e-05 -388.99722 0 541500 -388.99722 -388.99722 1.0474449e-06 4.0310644e-05 -1.6141576e-05 -2.1026734e-05 -388.99722 0 541504 -388.99722 -388.99722 -1.6322172e-05 -1.7284851e-05 -1.6930018e-05 -1.4751648e-05 -388.99722 0 Loop time of 0.411158 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996172673 -388.997216751 -388.997216751 Force two-norm initial, final = 0.324525 3.4165e-08 Force max component initial, final = 0.302348 2.05676e-08 Final line search alpha, max atom move = 1 2.05676e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33378 | 0.33378 | 0.33378 | 0.0 | 81.18 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 4.49 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 3.44 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.15 Other | | 0.04407 | | | 10.72 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 541504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541504 -389.04981 -389.04981 -217.59421 -193.35488 -86.177436 -373.25031 -389.04981 0 541600 -389.05206 -389.05206 -0.67042464 -2.9330558 -0.86200368 1.7837856 -389.05206 0 541700 -389.05207 -389.05207 1.0400848 1.0315206 0.32401225 1.7647217 -389.05207 0 541800 -389.05207 -389.05207 0.48818471 0.7733647 0.23226635 0.45892308 -389.05207 0 541900 -389.05207 -389.05207 0.1471315 -0.089072351 0.11821361 0.41225324 -389.05207 0 542000 -389.05207 -389.05207 0.045448461 0.033361164 0.090773357 0.012210861 -389.05207 0 542100 -389.05207 -389.05207 0.0021265831 0.0034007398 -0.0040404466 0.007019456 -389.05207 0 542196 -389.05207 -389.05207 -0.0042871337 -0.0047990798 -0.0021374682 -0.0059248532 -389.05207 0 Loop time of 0.462718 on 1 procs for 692 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0498054 -389.052067812 -389.052067812 Force two-norm initial, final = 0.533277 1.36429e-05 Force max component initial, final = 0.444172 7.05004e-06 Final line search alpha, max atom move = 1 7.05004e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37133 | 0.37133 | 0.37133 | 0.0 | 80.25 Neigh | 0.027147 | 0.027147 | 0.027147 | 0.0 | 5.87 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 3.49 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.15 Other | | 0.0473 | | | 10.22 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: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 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 : 542196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542196 -389.11503 -389.11503 -214.66831 -157.33078 -87.642274 -399.03187 -389.11503 0 542200 -389.11632 -389.11632 -408.13857 -513.87904 -756.04308 45.506392 -389.11632 0 542300 -389.11773 -389.11773 -2.8593493 -6.6599083 1.2141182 -3.1322578 -389.11773 0 542400 -389.11774 -389.11774 -0.20915586 -0.57361736 -0.050132597 -0.0037176076 -389.11774 0 542500 -389.11774 -389.11774 0.38668884 0.40795655 0.38381761 0.36829236 -389.11774 0 542600 -389.11774 -389.11774 0.00015408962 -0.00070381221 0.00053076803 0.00063531303 -389.11774 0 542700 -389.11774 -389.11774 -2.5947072e-05 -2.9265591e-05 -2.4144901e-05 -2.4430724e-05 -389.11774 0 542800 -389.11774 -389.11774 -3.835533e-06 -3.5402418e-06 -3.28393e-06 -4.6824274e-06 -389.11774 0 542833 -389.11774 -389.11774 1.7089095e-07 2.4915563e-07 1.915214e-07 7.1995813e-08 -389.11774 0 Loop time of 0.450882 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115029497 -389.117739744 -389.117739744 Force two-norm initial, final = 0.548674 4.58757e-10 Force max component initial, final = 0.474692 2.96326e-10 Final line search alpha, max atom move = 1 2.96326e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35368 | 0.35368 | 0.35368 | 0.0 | 78.44 Neigh | 0.034649 | 0.034649 | 0.034649 | 0.0 | 7.68 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 3.59 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.15 Other | | 0.04557 | | | 10.11 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 542833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542833 -389.18624 -389.18624 -265.89129 -148.66223 -92.328404 -556.68324 -389.18624 0 542900 -389.19068 -389.19068 -15.702719 -15.217978 -19.816778 -12.0734 -389.19068 0 543000 -389.1908 -389.1908 -1.6932954 -0.50535667 -3.2168998 -1.3576299 -389.1908 0 543100 -389.1908 -389.1908 0.76508201 0.68685295 0.63129106 0.97710203 -389.1908 0 543200 -389.1908 -389.1908 0.055162598 0.056974514 0.088068365 0.020444914 -389.1908 0 543300 -389.1908 -389.1908 0.00071441406 0.0024145175 0.00033304912 -0.00060432449 -389.1908 0 543400 -389.1908 -389.1908 3.9572467e-05 1.2799385e-05 0.00010153657 4.381446e-06 -389.1908 0 543424 -389.1908 -389.1908 9.0843409e-05 6.2615494e-05 0.00023667627 -2.6761531e-05 -389.1908 0 Loop time of 0.446597 on 1 procs for 591 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186240515 -389.190801919 -389.190801919 Force two-norm initial, final = 0.721238 3.14613e-07 Force max component initial, final = 0.662019 2.81291e-07 Final line search alpha, max atom move = 1 2.81291e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35231 | 0.35231 | 0.35231 | 0.0 | 78.89 Neigh | 0.030479 | 0.030479 | 0.030479 | 0.0 | 6.82 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.58 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.14 Other | | 0.0471 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 543424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543424 -389.26452 -389.26452 -277.61878 -117.32266 -76.812868 -638.7208 -389.26452 0 543500 -389.26944 -389.26944 -50.792283 -83.483397 -51.286832 -17.60662 -389.26944 0 543600 -389.26952 -389.26952 -3.1854192 -3.4701364 -4.958841 -1.1272803 -389.26952 0 543700 -389.26952 -389.26952 -0.17577257 0.65416138 -0.28422126 -0.89725781 -389.26952 0 543800 -389.26952 -389.26952 1.6241286 2.0012124 1.4300823 1.441091 -389.26952 0 543900 -389.26952 -389.26952 0.0046357395 0.10243952 -0.18376309 0.095230788 -389.26952 0 544000 -389.26952 -389.26952 0.0091059425 0.01234409 0.0077404371 0.0072333005 -389.26952 0 544075 -389.26952 -389.26952 -0.00016435755 0.0012939736 0.0003443032 -0.0021313495 -389.26952 0 Loop time of 0.442212 on 1 procs for 651 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264517303 -389.269524004 -389.269524004 Force two-norm initial, final = 0.804855 5.89577e-06 Force max component initial, final = 0.759202 2.53381e-06 Final line search alpha, max atom move = 1 2.53381e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35864 | 0.35864 | 0.35864 | 0.0 | 81.10 Neigh | 0.019841 | 0.019841 | 0.019841 | 0.0 | 4.49 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.56 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.15 Other | | 0.04719 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 544075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544075 -389.33986 -389.33986 -201.4368 -66.900898 -39.154692 -498.25481 -389.33986 0 544100 -389.34295 -389.34295 8.6221359 -24.174043 39.990042 10.050408 -389.34295 0 544200 -389.34325 -389.34325 9.8826579 12.754646 8.4976208 8.395707 -389.34325 0 544300 -389.34326 -389.34326 0.33426101 0.18287813 0.95468306 -0.13477815 -389.34326 0 544400 -389.34326 -389.34326 -0.062997828 -0.046876535 -0.07350239 -0.068614561 -389.34326 0 544500 -389.34326 -389.34326 -0.0027447931 0.029858716 -0.019230255 -0.018862841 -389.34326 0 544600 -389.34326 -389.34326 -2.9681753e-05 -0.0017283243 0.0017332262 -9.3947168e-05 -389.34326 0 544641 -389.34326 -389.34326 9.5885253e-07 3.1938917e-05 -1.1266745e-05 -1.7795615e-05 -389.34326 0 Loop time of 0.372185 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339859766 -389.343261273 -389.343261273 Force two-norm initial, final = 0.627492 1.87544e-07 Force max component initial, final = 0.591966 4.05187e-08 Final line search alpha, max atom move = 1 4.05187e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30556 | 0.30556 | 0.30556 | 0.0 | 82.10 Neigh | 0.012925 | 0.012925 | 0.012925 | 0.0 | 3.47 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.15 Other | | 0.04017 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 544641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544641 -389.39947 -389.39947 -126.44165 -61.878122 7.1822205 -324.62904 -389.39947 0 544700 -389.40137 -389.40137 -16.817692 -12.377416 -16.942101 -21.133558 -389.40137 0 544800 -389.4014 -389.4014 -0.4172119 0.067404412 -0.56579984 -0.75324029 -389.4014 0 544900 -389.4014 -389.4014 -0.74535688 -1.1046789 -0.51324793 -0.61814376 -389.4014 0 545000 -389.4014 -389.4014 0.13315143 0.16577387 0.20282729 0.03085312 -389.4014 0 545100 -389.4014 -389.4014 0.00935773 0.0022567077 -0.015020702 0.040837184 -389.4014 0 545200 -389.4014 -389.4014 0.0036366497 0.0045761978 0.004460145 0.0018736064 -389.4014 0 545212 -389.4014 -389.4014 9.2536982e-05 -4.3961183e-05 -0.0033120128 0.0036335849 -389.4014 0 Loop time of 0.329943 on 1 procs for 571 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 = -389.399471524 -389.401404478 -389.401404478 Force two-norm initial, final = 0.420092 5.95959e-06 Force max component initial, final = 0.385563 4.31611e-06 Final line search alpha, max atom move = 1 4.31611e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26548 | 0.26548 | 0.26548 | 0.0 | 80.46 Neigh | 0.020427 | 0.020427 | 0.020427 | 0.0 | 6.19 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 3.52 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.15 Other | | 0.03182 | | | 9.64 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545212 -389.43503 -389.43503 -24.746126 -28.738129 69.952336 -115.45258 -389.43503 0 545300 -389.43566 -389.43566 -1.1237528 0.28309183 -2.9152577 -0.73909265 -389.43566 0 545400 -389.43566 -389.43566 -0.29512191 -0.1169898 -0.50210866 -0.26626726 -389.43566 0 545500 -389.43566 -389.43566 -0.075660233 -0.037935782 -0.17045952 -0.018585401 -389.43566 0 545600 -389.43566 -389.43566 -0.0018098982 0.015301262 -0.01248969 -0.008241267 -389.43566 0 545622 -389.43566 -389.43566 -0.011776114 -0.012206619 -0.0039305598 -0.019191163 -389.43566 0 Loop time of 0.229521 on 1 procs for 410 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435030674 -389.435664348 -389.435664348 Force two-norm initial, final = 0.187477 2.74855e-05 Force max component initial, final = 0.137096 2.27907e-05 Final line search alpha, max atom move = 1 2.27907e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18868 | 0.18868 | 0.18868 | 0.0 | 82.20 Neigh | 0.009939 | 0.009939 | 0.009939 | 0.0 | 4.33 Comm | 0.0078747 | 0.0078747 | 0.0078747 | 0.0 | 3.43 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.15 Other | | 0.02263 | | | 9.86 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 545622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545622 -389.44336 -389.44336 22.745176 27.936512 81.112408 -40.813393 -389.44336 0 545700 -389.44338 -389.44338 0.37688912 0.2948044 0.59132635 0.2445366 -389.44338 0 545800 -389.44338 -389.44338 0.46781457 1.2898598 -0.28171561 0.39529948 -389.44338 0 545900 -389.44338 -389.44338 0.17595047 0.19365613 0.11416651 0.22002877 -389.44338 0 546000 -389.44338 -389.44338 -0.00022662034 -0.0021611403 0.028106579 -0.026625299 -389.44338 0 546075 -389.44338 -389.44338 -1.8149444e-05 1.5241923e-05 -6.0319336e-06 -6.365832e-05 -389.44338 0 Loop time of 0.253482 on 1 procs for 453 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 = -389.443364425 -389.443379025 -389.443379025 Force two-norm initial, final = 0.11291 5.10662e-07 Force max component initial, final = 0.0963116 1.1712e-07 Final line search alpha, max atom move = 1 1.1712e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21527 | 0.21527 | 0.21527 | 0.0 | 84.92 Neigh | 0.0034308 | 0.0034308 | 0.0034308 | 0.0 | 1.35 Comm | 0.0083387 | 0.0083387 | 0.0083387 | 0.0 | 3.29 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.15 Other | | 0.02598 | | | 10.25 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 546075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546075 -389.41863 -389.41863 32.046105 38.141706 3.3565193 54.640089 -389.41863 0 546100 -389.41925 -389.41925 -2.4169989 -1.6380956 -2.652442 -2.9604592 -389.41925 0 546200 -389.41925 -389.41925 -0.00051767931 0.0084146692 0.0014915421 -0.011459249 -389.41925 0 546300 -389.41925 -389.41925 0.00039535793 0.0005381475 -0.00044854661 0.0010964729 -389.41925 0 546400 -389.41925 -389.41925 0.00013827215 0.00015282914 9.9338135e-05 0.00016264919 -389.41925 0 546500 -389.41925 -389.41925 3.0239955e-08 4.7791431e-07 -3.1119146e-07 -7.6002986e-08 -389.41925 0 546574 -389.41925 -389.41925 -3.8408501e-09 -3.686292e-09 -8.4146592e-09 5.7840081e-10 -389.41925 0 Loop time of 0.267561 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4186337 -389.419250312 -389.419250312 Force two-norm initial, final = 0.132382 1.26625e-11 Force max component initial, final = 0.0648801 9.99179e-12 Final line search alpha, max atom move = 1 9.99179e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22677 | 0.22677 | 0.22677 | 0.0 | 84.75 Neigh | 0.0045295 | 0.0045295 | 0.0045295 | 0.0 | 1.69 Comm | 0.0088267 | 0.0088267 | 0.0088267 | 0.0 | 3.30 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.14 Other | | 0.02698 | | | 10.08 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546574 -389.3602 -389.3602 190.75516 159.31939 58.588445 354.35765 -389.3602 0 546600 -389.36271 -389.36271 -4.3433346 -72.826373 13.491282 46.305088 -389.36271 0 546700 -389.36279 -389.36279 -5.9940711 -4.1575981 -9.9668357 -3.8577794 -389.36279 0 546800 -389.36279 -389.36279 0.12223221 0.25213926 0.13621276 -0.021655399 -389.36279 0 546900 -389.36279 -389.36279 -0.03217082 -0.044367256 -0.016486273 -0.035658931 -389.36279 0 547000 -389.36279 -389.36279 -0.00053065609 -0.00062775316 -0.0027717585 0.0018075434 -389.36279 0 547100 -389.36279 -389.36279 -5.3495199e-05 6.1508316e-05 -0.00011488845 -0.00010710547 -389.36279 0 547200 -389.36279 -389.36279 -1.1184373e-07 -7.5744894e-08 -1.5727705e-07 -1.0250923e-07 -389.36279 0 547300 -389.36279 -389.36279 1.4021881e-09 -4.2589057e-09 5.8117767e-09 2.6536934e-09 -389.36279 0 547352 -389.36279 -389.36279 -2.0786939e-09 -1.0120412e-09 -3.1092416e-09 -2.1147989e-09 -389.36279 0 Loop time of 0.458918 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360199949 -389.362792095 -389.362792095 Force two-norm initial, final = 0.509419 5.78485e-12 Force max component initial, final = 0.42078 3.69285e-12 Final line search alpha, max atom move = 1 3.69285e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37776 | 0.37776 | 0.37776 | 0.0 | 82.32 Neigh | 0.018505 | 0.018505 | 0.018505 | 0.0 | 4.03 Comm | 0.01572 | 0.01572 | 0.01572 | 0.0 | 3.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.15 Other | | 0.04612 | | | 10.05 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 547352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547352 -389.27538 -389.27538 254.90391 154.69472 71.038451 538.97855 -389.27538 0 547400 -389.27979 -389.27979 6.6155908 9.2880074 -3.612231 14.170996 -389.27979 0 547500 -389.27988 -389.27988 4.9107933 4.3239941 2.9448664 7.4635192 -389.27988 0 547600 -389.27989 -389.27989 -1.0705716 -1.2680278 -2.0969911 0.15330416 -389.27989 0 547700 -389.27989 -389.27989 0.12374044 0.0089215537 -0.13989438 0.50219416 -389.27989 0 547800 -389.27989 -389.27989 0.11029113 0.15805458 0.26011996 -0.087301161 -389.27989 0 547900 -389.27989 -389.27989 0.14461482 0.21958566 0.30885313 -0.094594342 -389.27989 0 548000 -389.27989 -389.27989 0.08480539 0.11929325 0.17360793 -0.038485013 -389.27989 0 548100 -389.27989 -389.27989 0.089171518 0.14124778 0.22298723 -0.096720456 -389.27989 0 548200 -389.27989 -389.27989 0.026694373 0.049338471 0.033746998 -0.0030023489 -389.27989 0 548300 -389.27989 -389.27989 -0.00027111946 0.0045214613 -0.0082613993 0.0029265796 -389.27989 0 548392 -389.27989 -389.27989 -0.0001678343 -0.00022366698 -0.00011812159 -0.00016171432 -389.27989 0 Loop time of 0.606847 on 1 procs for 1040 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275375005 -389.279885877 -389.279885877 Force two-norm initial, final = 0.720712 3.79171e-07 Force max component initial, final = 0.640143 2.65743e-07 Final line search alpha, max atom move = 1 2.65743e-07 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4901 | 0.4901 | 0.4901 | 0.0 | 80.76 Neigh | 0.034456 | 0.034456 | 0.034456 | 0.0 | 5.68 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 3.53 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.16 Other | | 0.05973 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 114 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 : 548392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548392 -389.17496 -389.17496 229.93229 46.26916 21.565759 621.96195 -389.17496 0 548400 -389.17906 -389.17906 -17.317759 -2.6737557 1.1120749 -50.391596 -389.17906 0 548500 -389.18038 -389.18038 5.0488545 5.2437319 3.2429799 6.6598517 -389.18038 0 548600 -389.18041 -389.18041 -0.11732725 -0.88128363 0.62334831 -0.094046432 -389.18041 0 548700 -389.18041 -389.18041 -1.7757164 -1.4687002 -2.1654444 -1.6930047 -389.18041 0 548800 -389.18041 -389.18041 -0.3232763 -0.064357998 -0.40454743 -0.50092346 -389.18041 0 548900 -389.18041 -389.18041 -0.0056016788 0.00040837004 -0.007343288 -0.0098701183 -389.18041 0 549000 -389.18041 -389.18041 -4.2551562e-05 0.00042052346 -0.00050139823 -4.6779917e-05 -389.18041 0 549100 -389.18041 -389.18041 -4.4790577e-08 6.37862e-06 2.4140602e-06 -8.9270519e-06 -389.18041 0 549200 -389.18041 -389.18041 -6.4656746e-09 -2.4169334e-08 2.7462045e-08 -2.2689735e-08 -389.18041 0 549268 -389.18041 -389.18041 -2.5351483e-09 -2.5189255e-09 -4.866132e-09 -2.2038738e-10 -389.18041 0 Loop time of 0.527913 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174955401 -389.180407958 -389.180407958 Force two-norm initial, final = 0.792616 7.57998e-12 Force max component initial, final = 0.738926 5.78333e-12 Final line search alpha, max atom move = 1 5.78333e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42235 | 0.42235 | 0.42235 | 0.0 | 80.00 Neigh | 0.033329 | 0.033329 | 0.033329 | 0.0 | 6.31 Comm | 0.018916 | 0.018916 | 0.018916 | 0.0 | 3.58 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.15 Other | | 0.05239 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 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 : 549268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549268 -389.06924 -389.06924 260.74777 46.511171 47.809242 687.92289 -389.06924 0 549300 -389.07495 -389.07495 -0.37158766 -3.3439522 2.3978269 -0.16863767 -389.07495 0 549400 -389.0754 -389.0754 1.9393307 -2.5738416 8.6967292 -0.30489547 -389.0754 0 549500 -389.07541 -389.07541 -0.34102296 -0.62996256 0.059369395 -0.45247573 -389.07541 0 549600 -389.07541 -389.07541 -0.19232299 -0.092247945 -0.26205305 -0.22266797 -389.07541 0 549700 -389.07541 -389.07541 0.0030841435 0.11542079 -0.018767292 -0.087401069 -389.07541 0 549800 -389.07541 -389.07541 0.00016461375 -0.0015884274 0.00082012786 0.0012621408 -389.07541 0 549900 -389.07541 -389.07541 -0.00012742105 0.00013786939 -8.8552847e-05 -0.00043157971 -389.07541 0 550000 -389.07541 -389.07541 -2.2507586e-05 -2.2780189e-05 -2.3322663e-05 -2.1419908e-05 -389.07541 0 550100 -389.07541 -389.07541 3.0328428e-07 2.0027653e-07 3.0174123e-07 4.0783509e-07 -389.07541 0 550169 -389.07541 -389.07541 -7.0762917e-09 -5.8474704e-09 -8.3897012e-09 -6.9917036e-09 -389.07541 0 Loop time of 0.6093 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069241794 -389.075406009 -389.075406009 Force two-norm initial, final = 0.869811 1.56403e-11 Force max component initial, final = 0.81755 9.97515e-12 Final line search alpha, max atom move = 1 9.97515e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49828 | 0.49828 | 0.49828 | 0.0 | 81.78 Neigh | 0.024435 | 0.024435 | 0.024435 | 0.0 | 4.01 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 3.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.14 Other | | 0.06442 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 550169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550169 -389.02354 -389.02354 195.37916 47.818081 131.5582 406.76121 -389.02354 0 550200 -389.02534 -389.02534 -96.07748 -61.900356 -67.547872 -158.78421 -389.02534 0 550300 -389.02548 -389.02548 4.2618127 9.1355808 0.54810292 3.1017544 -389.02548 0 550400 -389.02548 -389.02548 0.087811022 -0.28391275 0.37817898 0.16916684 -389.02548 0 550500 -389.02548 -389.02548 -0.12278773 -0.11902143 -0.17622597 -0.073115797 -389.02548 0 550600 -389.02548 -389.02548 -0.00017440466 0.010270581 -0.022464089 0.011670294 -389.02548 0 550700 -389.02548 -389.02548 0.00048988251 0.00047374454 0.00044127927 0.00055462371 -389.02548 0 550736 -389.02548 -389.02548 1.5924786e-05 0.00027647879 5.2963434e-05 -0.00028166787 -389.02548 0 Loop time of 0.377529 on 1 procs for 567 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 = -389.023535759 -389.025478797 -389.025478797 Force two-norm initial, final = 0.530785 5.38265e-07 Force max component initial, final = 0.483603 3.34863e-07 Final line search alpha, max atom move = 1 3.34863e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28954 | 0.28954 | 0.28954 | 0.0 | 76.69 Neigh | 0.036476 | 0.036476 | 0.036476 | 0.0 | 9.66 Comm | 0.013945 | 0.013945 | 0.013945 | 0.0 | 3.69 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.13 Other | | 0.03697 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 110 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 : 550736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550736 -388.91592 -388.91592 351.06367 189.90694 78.157102 785.12696 -388.91592 0 550800 -388.92398 -388.92398 0.91599545 10.958831 -4.4462828 -3.7645617 -388.92398 0 550900 -388.92424 -388.92424 -2.3088031 -9.9491958 3.2764635 -0.25367686 -388.92424 0 551000 -388.92425 -388.92425 -0.87720467 -2.9005598 -1.1567635 1.4257093 -388.92425 0 551100 -388.92425 -388.92425 -0.014047845 -0.055162957 0.0035191206 0.0095003 -388.92425 0 551200 -388.92425 -388.92425 -0.002394935 0.065831498 -0.025975796 -0.047040507 -388.92425 0 551300 -388.92425 -388.92425 -0.001291295 0.003625207 0.0037137625 -0.011212855 -388.92425 0 551400 -388.92425 -388.92425 2.119795e-05 2.7114837e-05 2.4767266e-05 1.1711748e-05 -388.92425 0 551500 -388.92425 -388.92425 1.5979133e-06 1.6527606e-06 1.6828235e-06 1.4581557e-06 -388.92425 0 551600 -388.92425 -388.92425 5.3090692e-09 4.7021777e-09 5.3640958e-09 5.8609342e-09 -388.92425 0 551659 -388.92425 -388.92425 -3.5008247e-09 -4.7815247e-09 -3.6373439e-09 -2.0836054e-09 -388.92425 0 Loop time of 0.536525 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915921368 -388.924247307 -388.924247307 Force two-norm initial, final = 1.00887 9.24663e-12 Force max component initial, final = 0.933752 5.69085e-12 Final line search alpha, max atom move = 1 5.69085e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43661 | 0.43661 | 0.43661 | 0.0 | 81.38 Neigh | 0.027943 | 0.027943 | 0.027943 | 0.0 | 5.21 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.41 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.15 Other | | 0.05273 | | | 9.83 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 551659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551659 -388.83378 -388.83378 411.60455 306.85975 123.45148 804.50241 -388.83378 0 551700 -388.84277 -388.84277 -11.690274 -6.9723659 -26.450468 -1.6479879 -388.84277 0 551800 -388.84363 -388.84363 -3.7504442 -1.6375811 -6.7233211 -2.8904303 -388.84363 0 551900 -388.84369 -388.84369 -1.0376306 -1.2955124 -1.0240422 -0.79333711 -388.84369 0 552000 -388.84369 -388.84369 0.86449898 -0.34608451 1.515302 1.4242794 -388.84369 0 552100 -388.84369 -388.84369 0.020119755 0.094117354 -0.021240035 -0.012518053 -388.84369 0 552180 -388.84369 -388.84369 0.027012215 0.03085149 0.026880462 0.023304693 -388.84369 0 Loop time of 0.337325 on 1 procs for 521 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 = -388.833777536 -388.843687878 -388.843687878 Force two-norm initial, final = 1.07152 6.73721e-05 Force max component initial, final = 0.957478 3.67515e-05 Final line search alpha, max atom move = 1 3.67515e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25466 | 0.25466 | 0.25466 | 0.0 | 75.49 Neigh | 0.037915 | 0.037915 | 0.037915 | 0.0 | 11.24 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 3.74 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.14 Other | | 0.03159 | | | 9.36 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: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 131 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 : 552180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552180 -388.77491 -388.77491 234.00461 149.51363 51.93304 500.56715 -388.77491 0 552200 -388.77875 -388.77875 -14.868397 -15.695996 -22.830204 -6.0789927 -388.77875 0 552300 -388.7794 -388.7794 11.092236 10.530255 27.727872 -4.9814205 -388.7794 0 552400 -388.77943 -388.77943 -0.1866353 -0.67876066 -3.3472986 3.4661533 -388.77943 0 552500 -388.77943 -388.77943 0.10930164 0.061367679 0.13264486 0.13389238 -388.77943 0 552594 -388.77943 -388.77943 0.0029667935 0.0032328023 0.0028885709 0.0027790072 -388.77943 0 Loop time of 0.275283 on 1 procs for 414 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774913374 -388.779432974 -388.779432974 Force two-norm initial, final = 0.656833 6.59261e-06 Force max component initial, final = 0.596309 3.85291e-06 Final line search alpha, max atom move = 1 3.85291e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21143 | 0.21143 | 0.21143 | 0.0 | 76.81 Neigh | 0.02663 | 0.02663 | 0.02663 | 0.0 | 9.67 Comm | 0.010102 | 0.010102 | 0.010102 | 0.0 | 3.67 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.14 Other | | 0.02666 | | | 9.68 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 552594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552594 -388.72449 -388.72449 202.63866 154.31158 53.235774 400.36864 -388.72449 0 552600 -388.72652 -388.72652 -134.52474 -142.52552 -157.10702 -103.94169 -388.72652 0 552700 -388.72796 -388.72796 0.87072715 2.8203701 -2.8520173 2.6438286 -388.72796 0 552800 -388.72801 -388.72801 1.6149261 3.9573636 -0.69573984 1.5831547 -388.72801 0 552900 -388.72802 -388.72802 1.2525515 1.4534023 2.4478632 -0.14361105 -388.72802 0 553000 -388.72802 -388.72802 0.76156367 0.54310642 0.97157613 0.77000845 -388.72802 0 553100 -388.72802 -388.72802 0.9187517 0.73810462 1.0720853 0.94606515 -388.72802 0 553200 -388.72802 -388.72802 0.1799325 0.16235909 0.21420451 0.1632339 -388.72802 0 553300 -388.72802 -388.72802 -0.094270224 -0.10237317 -0.098529817 -0.081907685 -388.72802 0 553400 -388.72802 -388.72802 -0.0020228211 -0.0021788555 -0.0021633033 -0.0017263046 -388.72802 0 553500 -388.72802 -388.72802 -5.6219742e-06 -5.7647477e-06 -5.8407474e-06 -5.2604276e-06 -388.72802 0 553600 -388.72802 -388.72802 -1.0310818e-08 -4.9468694e-07 -3.6339893e-07 8.2715341e-07 -388.72802 0 553700 -388.72802 -388.72802 -9.0547739e-09 -1.5014421e-08 -2.9942726e-08 1.7792824e-08 -388.72802 0 553793 -388.72802 -388.72802 -1.6422846e-09 -1.3636593e-09 -2.3669207e-09 -1.1962738e-09 -388.72802 0 Loop time of 0.754223 on 1 procs for 1199 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724489515 -388.728019441 -388.728019441 Force two-norm initial, final = 0.541062 5.54007e-12 Force max component initial, final = 0.477185 2.8228e-12 Final line search alpha, max atom move = 1 2.8228e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61618 | 0.61618 | 0.61618 | 0.0 | 81.70 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 4.20 Comm | 0.026451 | 0.026451 | 0.026451 | 0.0 | 3.51 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.15 Other | | 0.07861 | | | 10.42 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553793 -388.6885 -388.6885 216.39167 254.89923 59.791027 334.48475 -388.6885 0 553800 -388.69018 -388.69018 -111.40886 -120.15113 -103.468 -110.60743 -388.69018 0 553900 -388.69167 -388.69167 1.8425528 7.2119813 -7.8533404 6.1690176 -388.69167 0 554000 -388.69169 -388.69169 0.79027081 1.3502211 0.74666978 0.27392158 -388.69169 0 554100 -388.69169 -388.69169 0.0071062915 -0.012371596 -0.009305267 0.042995737 -388.69169 0 554200 -388.69169 -388.69169 -0.00071904904 -0.00035551902 -0.0015890556 -0.00021257247 -388.69169 0 554300 -388.69169 -388.69169 -0.00075179742 -0.0006790147 -0.00080306029 -0.00077331729 -388.69169 0 554358 -388.69169 -388.69169 -2.5119147e-05 -1.9996405e-06 -5.6359435e-05 -1.6998367e-05 -388.69169 0 Loop time of 0.359246 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.688500054 -388.691690687 -388.691690687 Force two-norm initial, final = 0.525204 8.65923e-08 Force max component initial, final = 0.398857 6.72581e-08 Final line search alpha, max atom move = 1 6.72581e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29097 | 0.29097 | 0.29097 | 0.0 | 81.00 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 5.01 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 3.48 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.15 Other | | 0.03715 | | | 10.34 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 554358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554358 -388.66988 -388.66988 218.0466 362.98191 53.149987 238.00789 -388.66988 0 554400 -388.67211 -388.67211 11.757575 12.178809 12.91361 10.180305 -388.67211 0 554500 -388.67248 -388.67248 -20.574028 -38.916547 -3.4868913 -19.318647 -388.67248 0 554600 -388.67249 -388.67249 -0.075542232 -0.19611733 -0.45771548 0.42720612 -388.67249 0 554700 -388.67249 -388.67249 -0.018454908 -0.014744848 -0.021875706 -0.01874417 -388.67249 0 554800 -388.67249 -388.67249 -0.00052725627 -0.0010096505 -0.00077975409 0.00020763582 -388.67249 0 554900 -388.67249 -388.67249 -2.658059e-08 1.2844624e-06 -7.4715362e-07 -6.1705052e-07 -388.67249 0 555000 -388.67249 -388.67249 -2.2008597e-06 -4.3396692e-06 -1.995459e-06 -2.67451e-07 -388.67249 0 555100 -388.67249 -388.67249 -1.2985654e-07 -4.1725769e-08 -5.3713921e-08 -2.9412992e-07 -388.67249 0 555200 -388.67249 -388.67249 -2.1765838e-09 -8.057123e-09 8.1342567e-10 7.1394576e-10 -388.67249 0 555284 -388.67249 -388.67249 -3.5460168e-10 1.9123163e-09 -3.0056102e-09 2.9488874e-11 -388.67249 0 Loop time of 0.576115 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66988249 -388.672489444 -388.672489444 Force two-norm initial, final = 0.531527 5.42521e-12 Force max component initial, final = 0.433092 3.58945e-12 Final line search alpha, max atom move = 1 3.58945e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46377 | 0.46377 | 0.46377 | 0.0 | 80.50 Neigh | 0.030951 | 0.030951 | 0.030951 | 0.0 | 5.37 Comm | 0.02096 | 0.02096 | 0.02096 | 0.0 | 3.64 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.15 Other | | 0.05941 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555284 -388.66508 -388.66508 60.878647 65.598056 24.216082 92.821804 -388.66508 0 555300 -388.66535 -388.66535 -11.459244 -15.016614 -9.6681903 -9.6929285 -388.66535 0 555400 -388.66552 -388.66552 1.9062758 -0.066635217 2.1547994 3.6306632 -388.66552 0 555500 -388.66553 -388.66553 1.388851 0.5173395 1.6448598 2.0043537 -388.66553 0 555600 -388.66553 -388.66553 -0.35683497 -0.61775509 -0.012519986 -0.44022984 -388.66553 0 555700 -388.66553 -388.66553 -0.054024044 0.039196017 0.013916791 -0.21518494 -388.66553 0 555785 -388.66553 -388.66553 -0.00092017857 -4.2168789e-05 -0.0013418094 -0.0013765575 -388.66553 0 Loop time of 0.325679 on 1 procs for 501 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 = -388.665080517 -388.665528512 -388.665528512 Force two-norm initial, final = 0.143487 3.21258e-06 Force max component initial, final = 0.110824 1.64343e-06 Final line search alpha, max atom move = 1 1.64343e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26472 | 0.26472 | 0.26472 | 0.0 | 81.28 Neigh | 0.014146 | 0.014146 | 0.014146 | 0.0 | 4.34 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 3.58 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.15 Other | | 0.03457 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 42 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 : 555785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555785 -388.6649 -388.6649 -16.78143 -8.2588413 -27.257615 -14.827834 -388.6649 0 555800 -388.6649 -388.6649 -6.1073361 -6.8692998 -6.440979 -5.0117296 -388.6649 0 555900 -388.66491 -388.66491 0.021652179 -0.015515796 0.13365848 -0.053186151 -388.66491 0 556000 -388.66491 -388.66491 -0.01272968 -0.019797074 0.0009018407 -0.019293807 -388.66491 0 556100 -388.66491 -388.66491 -0.004743167 -0.027040113 0.00043571811 0.012374894 -388.66491 0 556200 -388.66491 -388.66491 -1.0853972e-05 0.00026649014 -0.00085376678 0.00055471472 -388.66491 0 556214 -388.66491 -388.66491 0.00045102999 -0.00023544242 0.0012131937 0.00037533871 -388.66491 0 Loop time of 0.241072 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664896344 -388.664909244 -388.664909244 Force two-norm initial, final = 0.0388397 2.15541e-06 Force max component initial, final = 0.0325519 1.44877e-06 Final line search alpha, max atom move = 1 1.44877e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20444 | 0.20444 | 0.20444 | 0.0 | 84.80 Neigh | 0.0029261 | 0.0029261 | 0.0029261 | 0.0 | 1.21 Comm | 0.0080798 | 0.0080798 | 0.0080798 | 0.0 | 3.35 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.04 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.15 Other | | 0.02519 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556214 -388.67055 -388.67055 -130.22922 -147.97253 -75.881863 -166.83328 -388.67055 0 556300 -388.67175 -388.67175 11.123724 9.1956678 40.205097 -16.029594 -388.67175 0 556400 -388.67191 -388.67191 0.43502961 1.5108635 0.705357 -0.91113168 -388.67191 0 556500 -388.67192 -388.67192 -0.045568619 -0.060337721 -0.062104498 -0.014263637 -388.67192 0 556600 -388.67192 -388.67192 -0.00031776959 -0.0032709787 0.0034501073 -0.0011324374 -388.67192 0 556700 -388.67192 -388.67192 -0.0007189331 -0.0039737647 0.0029741463 -0.0011571809 -388.67192 0 556800 -388.67192 -388.67192 9.6952105e-06 1.4037529e-05 1.4731778e-05 3.1632411e-07 -388.67192 0 556900 -388.67192 -388.67192 -1.1458817e-08 -1.5272313e-07 -1.7076536e-08 1.3542322e-07 -388.67192 0 557000 -388.67192 -388.67192 3.8675519e-09 7.2970833e-09 -7.8534037e-09 1.2158976e-08 -388.67192 0 557049 -388.67192 -388.67192 -2.4207489e-09 8.0320165e-09 -1.8576728e-09 -1.343659e-08 -388.67192 0 Loop time of 0.527765 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6705498 -388.671916025 -388.671916025 Force two-norm initial, final = 0.286929 1.91448e-11 Force max component initial, final = 0.199226 1.60467e-11 Final line search alpha, max atom move = 1 1.60467e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42411 | 0.42411 | 0.42411 | 0.0 | 80.36 Neigh | 0.03072 | 0.03072 | 0.03072 | 0.0 | 5.82 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 3.52 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.14 Other | | 0.05344 | | | 10.13 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 557049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557049 -388.69243 -388.69243 -245.70615 -347.09117 -85.947598 -304.07967 -388.69243 0 557100 -388.69561 -388.69561 7.9342713 12.379827 6.7850621 4.6379245 -388.69561 0 557200 -388.69607 -388.69607 -19.106018 -18.693457 -18.84326 -19.781337 -388.69607 0 557300 -388.69607 -388.69607 -0.79228292 -0.48741497 -1.945059 0.05562525 -388.69607 0 557400 -388.69608 -388.69608 -0.40810866 -0.57241422 -0.35604999 -0.29586178 -388.69608 0 557500 -388.69608 -388.69608 -0.066731881 0.18489604 -0.42892423 0.043832544 -388.69608 0 557600 -388.69608 -388.69608 -0.012656686 -0.065195697 -0.33435957 0.36158521 -388.69608 0 557700 -388.69608 -388.69608 -0.00037461967 -0.0023721786 -0.00025802227 0.0015063418 -388.69608 0 557800 -388.69608 -388.69608 -0.0019199218 -0.0020163706 -0.0017832889 -0.001960106 -388.69608 0 557900 -388.69608 -388.69608 -0.00053353084 0.00021030394 -0.0013195851 -0.00049131139 -388.69608 0 558000 -388.69608 -388.69608 -4.8356826e-05 -0.00012065947 -8.9830871e-05 6.5419867e-05 -388.69608 0 558100 -388.69608 -388.69608 -0.00052175892 -0.00049553829 -0.00050724753 -0.00056249093 -388.69608 0 558146 -388.69608 -388.69608 -0.00010605094 -0.00014407896 -0.00019054714 1.6473271e-05 -388.69608 0 Loop time of 0.68199 on 1 procs for 1097 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692429081 -388.696075855 -388.696075855 Force two-norm initial, final = 0.571048 3.06422e-07 Force max component initial, final = 0.414258 2.27198e-07 Final line search alpha, max atom move = 1 2.27198e-07 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55712 | 0.55712 | 0.55712 | 0.0 | 81.69 Neigh | 0.030021 | 0.030021 | 0.030021 | 0.0 | 4.40 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 3.46 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.16 Other | | 0.06998 | | | 10.26 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 558146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558146 -388.73458 -388.73458 -216.28445 -218.98307 -79.492789 -350.37749 -388.73458 0 558200 -388.73786 -388.73786 21.291938 21.218077 21.13448 21.523257 -388.73786 0 558300 -388.7381 -388.7381 11.449752 8.9273516 8.1619314 17.259973 -388.7381 0 558400 -388.73812 -388.73812 -0.34890031 -1.2433041 -1.4775067 1.6741099 -388.73812 0 558500 -388.73812 -388.73812 -1.1800324 -2.3832372 -2.7132228 1.5563628 -388.73812 0 558600 -388.73812 -388.73812 0.50335978 1.0471391 0.22262645 0.24031377 -388.73812 0 558700 -388.73812 -388.73812 0.087383711 -0.00068074714 0.21547537 0.047356514 -388.73812 0 558800 -388.73812 -388.73812 0.10997974 0.17817797 0.059690256 0.092070987 -388.73812 0 558900 -388.73812 -388.73812 -0.29189559 -0.3730978 -0.21010194 -0.29248704 -388.73812 0 559000 -388.73812 -388.73812 -0.00021239201 -0.0015180702 0.0010645097 -0.0001836155 -388.73812 0 559100 -388.73812 -388.73812 -2.1781261e-05 -6.4366062e-06 -4.765527e-05 -1.1251907e-05 -388.73812 0 559200 -388.73812 -388.73812 -6.3629983e-08 -2.9329894e-06 1.5568309e-06 1.1852686e-06 -388.73812 0 559217 -388.73812 -388.73812 7.4242605e-09 1.8787295e-07 5.2831929e-09 -1.7088336e-07 -388.73812 0 Loop time of 0.738376 on 1 procs for 1071 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734578122 -388.738118747 -388.738118747 Force two-norm initial, final = 0.520428 6.66349e-10 Force max component initial, final = 0.417873 2.23965e-10 Final line search alpha, max atom move = 1 2.23965e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57767 | 0.57767 | 0.57767 | 0.0 | 78.23 Neigh | 0.058477 | 0.058477 | 0.058477 | 0.0 | 7.92 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 3.63 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.13 Other | | 0.07421 | | | 10.05 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 172 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 : 559217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559217 -388.79112 -388.79112 -194.52508 -131.07234 -66.266119 -386.23678 -388.79112 0 559300 -388.79468 -388.79468 -0.18859882 -2.3379913 1.0933403 0.6788545 -388.79468 0 559400 -388.79475 -388.79475 0.016040749 -0.8795796 -2.2943075 3.2220094 -388.79475 0 559500 -388.79475 -388.79475 1.5589756 2.2784226 1.2232109 1.1752932 -388.79475 0 559600 -388.79475 -388.79475 0.028690603 4.3702121e-06 0.04884644 0.037220998 -388.79475 0 559700 -388.79475 -388.79475 -0.0014197433 0.0023676576 -0.0082395399 0.0016126525 -388.79475 0 559800 -388.79475 -388.79475 -4.5258485e-05 -4.4633225e-05 -2.0208618e-05 -7.0933612e-05 -388.79475 0 559900 -388.79475 -388.79475 6.4947882e-06 2.20565e-05 3.7092084e-06 -6.2813436e-06 -388.79475 0 560000 -388.79475 -388.79475 1.653427e-09 1.7122823e-08 1.2079975e-08 -2.4242516e-08 -388.79475 0 560100 -388.79475 -388.79475 -1.511413e-08 -2.3633665e-08 -2.1901086e-08 1.9236103e-10 -388.79475 0 560114 -388.79475 -388.79475 -1.6877192e-09 -3.1374449e-09 1.4052623e-09 -3.3309751e-09 -388.79475 0 Loop time of 0.58651 on 1 procs for 897 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.79111762 -388.794751677 -388.794751677 Force two-norm initial, final = 0.517832 9.86479e-12 Force max component initial, final = 0.460387 3.97073e-12 Final line search alpha, max atom move = 1 3.97073e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47774 | 0.47774 | 0.47774 | 0.0 | 81.46 Neigh | 0.025229 | 0.025229 | 0.025229 | 0.0 | 4.30 Comm | 0.020406 | 0.020406 | 0.020406 | 0.0 | 3.48 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.14 Other | | 0.06212 | | | 10.59 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 73 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 : 560114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560114 -388.85969 -388.85969 -209.45943 -125.32252 -57.783895 -445.27189 -388.85969 0 560200 -388.864 -388.864 -2.1976629 5.7607681 -13.215358 0.86160113 -388.864 0 560300 -388.86403 -388.86403 -1.5245877 0.41354676 -2.1308477 -2.856462 -388.86403 0 560400 -388.86403 -388.86403 -2.2251938 -0.03751132 -1.3543766 -5.2836935 -388.86403 0 560500 -388.86404 -388.86404 2.5110205 3.6581581 1.2969771 2.5779263 -388.86404 0 560600 -388.86405 -388.86405 -0.032182461 -0.65730607 -0.075726546 0.63648523 -388.86405 0 560700 -388.86405 -388.86405 0.22718638 -0.16086364 0.0025346611 0.83988812 -388.86405 0 560800 -388.86405 -388.86405 -0.12831189 -0.34029426 0.11084207 -0.15548348 -388.86405 0 560900 -388.86405 -388.86405 -0.044515007 -0.048506598 -0.042583554 -0.042454869 -388.86405 0 561000 -388.86405 -388.86405 -0.00089069878 -0.00091789573 -0.00082184267 -0.00093235795 -388.86405 0 561054 -388.86405 -388.86405 -8.8432477e-06 5.1970399e-05 -0.00010051998 2.2019837e-05 -388.86405 0 Loop time of 0.643577 on 1 procs for 940 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 = -388.859686146 -388.864045556 -388.864045556 Force two-norm initial, final = 0.586368 1.39515e-07 Force max component initial, final = 0.53051 1.19698e-07 Final line search alpha, max atom move = 1 1.19698e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52892 | 0.52892 | 0.52892 | 0.0 | 82.18 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 4.48 Comm | 0.02121 | 0.02121 | 0.02121 | 0.0 | 3.30 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.14 Other | | 0.06358 | | | 9.88 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 561054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561054 -388.94173 -388.94173 -309.31303 -292.48741 -90.676086 -544.77561 -388.94173 0 561100 -388.94741 -388.94741 17.056889 62.667789 -23.728275 12.231152 -388.94741 0 561200 -388.94764 -388.94764 4.7246642 9.6115091 0.5766802 3.9858033 -388.94764 0 561300 -388.94764 -388.94764 1.4843363 0.89880493 1.2250545 2.3291494 -388.94764 0 561400 -388.94764 -388.94764 2.3863072 3.4877435 2.945018 0.72616014 -388.94764 0 561500 -388.94764 -388.94764 -0.0011853335 -0.3775889 0.17259371 0.20143919 -388.94764 0 561600 -388.94764 -388.94764 -0.028867315 -0.02427858 -0.040951216 -0.021372149 -388.94764 0 561700 -388.94764 -388.94764 -0.0015782685 -0.0016064702 -0.0017742159 -0.0013541195 -388.94764 0 561800 -388.94764 -388.94764 -3.7521079e-06 -3.8325461e-06 -3.8499551e-06 -3.5738226e-06 -388.94764 0 561900 -388.94764 -388.94764 -1.0646052e-08 2.2836627e-08 6.0957543e-08 -1.1573233e-07 -388.94764 0 561942 -388.94764 -388.94764 -3.7118815e-09 -1.4562591e-09 -2.7715903e-09 -6.907795e-09 -388.94764 0 Loop time of 0.605918 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941726997 -388.947643316 -388.947643316 Force two-norm initial, final = 0.779143 1.24514e-11 Force max component initial, final = 0.648763 8.22554e-12 Final line search alpha, max atom move = 1 8.22554e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48471 | 0.48471 | 0.48471 | 0.0 | 80.00 Neigh | 0.034651 | 0.034651 | 0.034651 | 0.0 | 5.72 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 3.62 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.15 Other | | 0.06353 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561942 -389.0391 -389.0391 -325.68458 -214.81621 -45.070511 -717.16701 -389.0391 0 562000 -389.0473 -389.0473 30.755083 35.87952 10.98299 45.40274 -389.0473 0 562100 -389.04768 -389.04768 0.13369434 -0.41448561 0.063110416 0.75245822 -389.04768 0 562200 -389.04769 -389.04769 -1.3529226 -1.3488779 -1.7904612 -0.91942875 -389.04769 0 562300 -389.04769 -389.04769 -0.33241969 -0.32078071 -0.40581711 -0.27066125 -389.04769 0 562400 -389.04769 -389.04769 -0.033724994 -0.070509253 -0.046791646 0.016125918 -389.04769 0 562500 -389.04769 -389.04769 -0.074884336 -0.10007197 -0.088698073 -0.035882961 -389.04769 0 562600 -389.04769 -389.04769 -0.03642791 -0.047259153 -0.02921806 -0.032806517 -389.04769 0 562700 -389.04769 -389.04769 -0.001865164 -0.0020905653 -0.0022136869 -0.0012912398 -389.04769 0 562800 -389.04769 -389.04769 1.7800175e-05 -1.9739622e-05 2.2760608e-05 5.0379538e-05 -389.04769 0 562900 -389.04769 -389.04769 1.4368274e-06 1.0644504e-06 1.689792e-06 1.5562398e-06 -389.04769 0 563000 -389.04769 -389.04769 6.3811231e-09 3.1674416e-08 -6.9585352e-08 5.7054305e-08 -389.04769 0 563042 -389.04769 -389.04769 7.645605e-09 9.246083e-09 6.6891471e-09 7.0015849e-09 -389.04769 0 Loop time of 0.76062 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039095381 -389.047692185 -389.047692185 Force two-norm initial, final = 0.927148 1.84289e-11 Force max component initial, final = 0.853562 1.09969e-11 Final line search alpha, max atom move = 1 1.09969e-11 Iterations, force evaluations = 1100 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61759 | 0.61759 | 0.61759 | 0.0 | 81.20 Neigh | 0.032317 | 0.032317 | 0.032317 | 0.0 | 4.25 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 3.50 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.15 Other | | 0.08271 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 563042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563042 -389.15209 -389.15209 -330.78076 -142.80671 -64.866286 -784.66929 -389.15209 0 563100 -389.15997 -389.15997 -18.250608 0.74751748 -37.01053 -18.48881 -389.15997 0 563200 -389.16034 -389.16034 -0.28316485 2.1551693 -0.89337456 -2.1112893 -389.16034 0 563300 -389.16035 -389.16035 -1.8604015 -0.94893155 -2.7263291 -1.9059437 -389.16035 0 563400 -389.16035 -389.16035 -0.054263537 -0.043000586 -0.0503305 -0.069459525 -389.16035 0 563493 -389.16035 -389.16035 0.0079568219 0.0017810407 0.00071113291 0.021378292 -389.16035 0 Loop time of 0.321893 on 1 procs for 451 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152088338 -389.160348493 -389.160348493 Force two-norm initial, final = 0.990227 2.65658e-05 Force max component initial, final = 0.933213 2.54325e-05 Final line search alpha, max atom move = 1 2.54325e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24684 | 0.24684 | 0.24684 | 0.0 | 76.69 Neigh | 0.030485 | 0.030485 | 0.030485 | 0.0 | 9.47 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 3.74 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.14 Other | | 0.032 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 563493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563493 -389.26386 -389.26386 -324.70067 -153.68964 -103.26646 -717.14591 -389.26386 0 563500 -389.26891 -389.26891 -31.113649 -33.260885 -35.922504 -24.157558 -389.26891 0 563600 -389.27095 -389.27095 -6.4987162 -7.8001133 -5.7278481 -5.9681871 -389.27095 0 563700 -389.27099 -389.27099 -0.76238671 -1.921104 1.876451 -2.2425072 -389.27099 0 563800 -389.27099 -389.27099 0.85890107 0.87078956 1.2914537 0.4144599 -389.27099 0 563900 -389.27099 -389.27099 -0.10210686 -0.12947888 -0.061675647 -0.11516605 -389.27099 0 563950 -389.27099 -389.27099 -0.0041992744 -0.0039762733 -0.0048708057 -0.0037507443 -389.27099 0 Loop time of 0.347944 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26386403 -389.270993658 -389.270993658 Force two-norm initial, final = 0.923766 9.32937e-06 Force max component initial, final = 0.85243 5.78665e-06 Final line search alpha, max atom move = 1 5.78665e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26593 | 0.26593 | 0.26593 | 0.0 | 76.43 Neigh | 0.033273 | 0.033273 | 0.033273 | 0.0 | 9.56 Comm | 0.012766 | 0.012766 | 0.012766 | 0.0 | 3.67 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.14 Other | | 0.03539 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 98 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 : 563950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563950 -389.36173 -389.36173 -245.58226 -117.53282 -75.363607 -543.85035 -389.36173 0 564000 -389.36642 -389.36642 -6.5656563 -28.148609 7.5736088 0.87803071 -389.36642 0 564100 -389.36656 -389.36656 -0.13103865 -1.2582035 -0.83483587 1.6999235 -389.36656 0 564200 -389.36656 -389.36656 0.11155382 0.058882437 0.14787428 0.12790474 -389.36656 0 564300 -389.36656 -389.36656 0.35689633 0.42758601 0.25869451 0.38440848 -389.36656 0 564400 -389.36656 -389.36656 0.16771165 0.23448483 0.028053081 0.24059704 -389.36656 0 564500 -389.36656 -389.36656 0.078025021 0.10892852 0.055480168 0.069666373 -389.36656 0 564600 -389.36656 -389.36656 0.022719962 0.012808499 0.033197352 0.022154033 -389.36656 0 564652 -389.36656 -389.36656 0.018008542 0.017375263 0.01794517 0.018705194 -389.36656 0 Loop time of 0.458266 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361730312 -389.366557328 -389.366557328 Force two-norm initial, final = 0.709752 4.08534e-05 Force max component initial, final = 0.646148 2.2227e-05 Final line search alpha, max atom move = 1 2.2227e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37612 | 0.37612 | 0.37612 | 0.0 | 82.07 Neigh | 0.018737 | 0.018737 | 0.018737 | 0.0 | 4.09 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 3.42 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.15 Other | | 0.04694 | | | 10.24 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 60 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 : 564652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564652 -389.43596 -389.43596 -186.11021 -64.942486 -113.65893 -379.72921 -389.43596 0 564700 -389.43888 -389.43888 9.5811297 3.989048 12.883839 11.870503 -389.43888 0 564800 -389.43895 -389.43895 -0.33976263 0.8818598 -0.22853579 -1.6726119 -389.43895 0 564900 -389.43895 -389.43895 -0.20242793 -0.26159846 -0.071811932 -0.27387339 -389.43895 0 565000 -389.43895 -389.43895 -0.081565408 -0.070922185 -0.10356445 -0.070209586 -389.43895 0 565100 -389.43895 -389.43895 5.4782651e-06 5.2223724e-06 -2.0135206e-07 1.1413775e-05 -389.43895 0 565116 -389.43895 -389.43895 1.1746557e-05 3.9450841e-06 -6.2699926e-05 9.3994513e-05 -389.43895 0 Loop time of 0.339647 on 1 procs for 464 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435960013 -389.438950928 -389.438950928 Force two-norm initial, final = 0.513784 1.58591e-07 Force max component initial, final = 0.451004 1.11645e-07 Final line search alpha, max atom move = 1 1.11645e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26632 | 0.26632 | 0.26632 | 0.0 | 78.41 Neigh | 0.026201 | 0.026201 | 0.026201 | 0.0 | 7.71 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 3.62 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03426 | | | 10.09 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 69 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 : 565116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565116 -389.48153 -389.48153 -100.61481 3.3474587 -118.74466 -186.44723 -389.48153 0 565200 -389.4826 -389.4826 -0.45912186 0.059338521 -0.99459815 -0.44210594 -389.4826 0 565300 -389.48261 -389.48261 0.7314082 0.8604076 0.59022928 0.74358772 -389.48261 0 565400 -389.48261 -389.48261 0.13957061 0.17400772 0.21126908 0.033435032 -389.48261 0 565500 -389.48261 -389.48261 0.055044494 0.073612508 0.045390645 0.04613033 -389.48261 0 565600 -389.48261 -389.48261 -0.00096474879 -0.00068244829 0.00018857952 -0.0024003776 -389.48261 0 565642 -389.48261 -389.48261 5.9976024e-07 9.3937658e-06 -1.9545511e-05 1.1951026e-05 -389.48261 0 Loop time of 0.369994 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48152985 -389.482606726 -389.482606726 Force two-norm initial, final = 0.287805 2.11063e-07 Force max component initial, final = 0.22138 4.88229e-08 Final line search alpha, max atom move = 1 4.88229e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29869 | 0.29869 | 0.29869 | 0.0 | 80.73 Neigh | 0.01955 | 0.01955 | 0.01955 | 0.0 | 5.28 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 3.50 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.14 Other | | 0.03819 | | | 10.32 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: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 565642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565642 -389.49494 -389.49494 -51.13785 27.742902 -91.69629 -89.460162 -389.49494 0 565700 -389.495 -389.495 0.33075101 0.78227976 -0.021083721 0.23105698 -389.495 0 565800 -389.495 -389.495 -0.39647559 -0.17684701 -0.5164902 -0.49608955 -389.495 0 565900 -389.495 -389.495 -0.16040902 -0.084470256 0.11819119 -0.514948 -389.495 0 566000 -389.495 -389.495 0.079791962 0.050035642 0.082460759 0.10687949 -389.495 0 566100 -389.495 -389.495 -0.015717224 -0.026908734 -0.0060598867 -0.014183052 -389.495 0 566200 -389.495 -389.495 -0.0036054565 -0.0032184122 -0.0074446024 -0.00015335479 -389.495 0 566300 -389.495 -389.495 -0.0053866369 0.0070575662 0.0069492855 -0.030166763 -389.495 0 566400 -389.495 -389.495 1.5686737e-06 0.00077713804 -0.00049575633 -0.0002766757 -389.495 0 566500 -389.495 -389.495 1.5460791e-05 -7.1485435e-09 9.634842e-05 -4.9958898e-05 -389.495 0 566600 -389.495 -389.495 8.203027e-07 2.2778601e-06 -4.8650104e-06 5.0480584e-06 -389.495 0 566700 -389.495 -389.495 2.7072614e-08 3.2267593e-08 3.5111793e-08 1.3838457e-08 -389.495 0 566800 -389.495 -389.495 4.4464729e-09 3.4141703e-09 2.7805743e-09 7.144674e-09 -389.495 0 566858 -389.495 -389.495 1.1912973e-09 -7.3322831e-11 1.0197275e-09 2.6274872e-09 -389.495 0 Loop time of 0.787626 on 1 procs for 1216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49494151 -389.494998312 -389.494998312 Force two-norm initial, final = 0.156468 5.75755e-12 Force max component initial, final = 0.10886 3.11931e-12 Final line search alpha, max atom move = 1 3.11931e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66892 | 0.66892 | 0.66892 | 0.0 | 84.93 Neigh | 0.0078487 | 0.0078487 | 0.0078487 | 0.0 | 1.00 Comm | 0.025715 | 0.025715 | 0.025715 | 0.0 | 3.26 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.03 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.16 Other | | 0.08363 | | | 10.62 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: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 566858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566858 -389.474 -389.474 29.695904 79.711793 -44.964468 54.340388 -389.474 0 566900 -389.47452 -389.47452 -0.18896694 -0.15630438 -0.21144466 -0.19915179 -389.47452 0 567000 -389.47452 -389.47452 0.19953203 0.14162558 0.24053416 0.21643634 -389.47452 0 567100 -389.47452 -389.47452 0.0077469348 -0.014255879 0.030450687 0.0070459966 -389.47452 0 567200 -389.47452 -389.47452 0.0052882836 0.0020131972 0.0092485636 0.0046030899 -389.47452 0 567300 -389.47452 -389.47452 0.00017308927 0.00043580101 0.0013661406 -0.0012826738 -389.47452 0 567400 -389.47452 -389.47452 -2.2449995e-05 1.7785478e-05 -6.9961054e-05 -1.5174407e-05 -389.47452 0 567500 -389.47452 -389.47452 9.6607611e-10 -8.0658434e-08 -1.451535e-07 2.2871016e-07 -389.47452 0 567600 -389.47452 -389.47452 4.3390561e-08 -4.4971133e-08 1.4365271e-07 3.1490104e-08 -389.47452 0 567700 -389.47452 -389.47452 5.760957e-09 4.7172798e-09 1.1705278e-08 8.6031377e-10 -389.47452 0 567718 -389.47452 -389.47452 -6.6489839e-10 4.5695474e-10 -1.196939e-09 -1.2547109e-09 -389.47452 0 Loop time of 0.497127 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 = -389.473997207 -389.47452204 -389.47452204 Force two-norm initial, final = 0.158749 2.40116e-12 Force max component initial, final = 0.0946258 1.48948e-12 Final line search alpha, max atom move = 1 1.48948e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4263 | 0.4263 | 0.4263 | 0.0 | 85.75 Neigh | 0.0029936 | 0.0029936 | 0.0029936 | 0.0 | 0.60 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 3.19 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.16 Other | | 0.05104 | | | 10.27 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 567718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567718 -389.42546 -389.42546 108.06553 60.800461 25.14742 238.24872 -389.42546 0 567800 -389.42696 -389.42696 -12.830271 -15.81576 -13.210093 -9.4649601 -389.42696 0 567900 -389.42697 -389.42697 0.34557571 0.29413701 0.45827621 0.2843139 -389.42697 0 568000 -389.42697 -389.42697 -0.17852793 -0.079600877 -0.36779383 -0.088189093 -389.42697 0 568099 -389.42697 -389.42697 0.0050557312 0.043344745 -0.0028699345 -0.025307617 -389.42697 0 Loop time of 0.238149 on 1 procs for 381 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 = -389.425456845 -389.426967636 -389.426967636 Force two-norm initial, final = 0.331612 6.33338e-05 Force max component initial, final = 0.282837 5.1466e-05 Final line search alpha, max atom move = 1 5.1466e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18905 | 0.18905 | 0.18905 | 0.0 | 79.38 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 7.35 Comm | 0.0084763 | 0.0084763 | 0.0084763 | 0.0 | 3.56 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.15 Other | | 0.02272 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 568099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568099 -389.35721 -389.35721 163.97558 32.475798 75.095973 384.35496 -389.35721 0 568100 -389.3573 -389.3573 -142.96883 -205.27366 -183.98575 -39.647097 -389.3573 0 568200 -389.35975 -389.35975 14.44636 20.57007 9.9862123 12.782798 -389.35975 0 568300 -389.35975 -389.35975 0.52978571 0.7377313 0.059928966 0.79169686 -389.35975 0 568400 -389.35975 -389.35975 -0.22435731 -0.63866599 0.10623814 -0.14064409 -389.35975 0 568500 -389.35975 -389.35975 0.081211978 0.01645815 0.10897552 0.11820226 -389.35975 0 568600 -389.35975 -389.35975 0.051355418 0.027442391 0.0491936 0.077430262 -389.35975 0 568700 -389.35975 -389.35975 0.0081124637 0.0116733 0.0026825366 0.0099815549 -389.35975 0 568800 -389.35975 -389.35975 0.00030609219 0.00067788617 -6.5422921e-05 0.00030581331 -389.35975 0 568900 -389.35975 -389.35975 3.4396465e-05 4.9024746e-05 3.9745935e-05 1.4418715e-05 -389.35975 0 568936 -389.35975 -389.35975 1.1484436e-05 1.3767663e-05 1.0224545e-05 1.0461101e-05 -389.35975 0 Loop time of 0.516226 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357213741 -389.359751353 -389.359751353 Force two-norm initial, final = 0.504854 2.39771e-08 Force max component initial, final = 0.456355 1.63521e-08 Final line search alpha, max atom move = 1 1.63521e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41906 | 0.41906 | 0.41906 | 0.0 | 81.18 Neigh | 0.027493 | 0.027493 | 0.027493 | 0.0 | 5.33 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 3.46 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.14 Other | | 0.05094 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 81 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 : 568936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568936 -389.27848 -389.27848 201.25822 22.442152 101.30414 480.02836 -389.27848 0 569000 -389.28179 -389.28179 1.75561 -3.5465159 -19.659082 28.472428 -389.28179 0 569100 -389.28182 -389.28182 0.067628636 0.46098257 0.33330384 -0.59140049 -389.28182 0 569200 -389.28182 -389.28182 -0.12112869 -0.060413057 -0.036507968 -0.26646503 -389.28182 0 569300 -389.28182 -389.28182 0.10526458 0.11133393 0.11112026 0.093339552 -389.28182 0 569400 -389.28182 -389.28182 0.00081692919 0.0013759524 0.00087997503 0.00019486011 -389.28182 0 569500 -389.28182 -389.28182 5.2332538e-06 1.9827994e-05 1.755623e-05 -2.1684462e-05 -389.28182 0 569579 -389.28182 -389.28182 -5.328748e-06 -6.4727894e-06 -4.8878154e-06 -4.6256392e-06 -389.28182 0 Loop time of 0.400308 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278481722 -389.281824001 -389.281824001 Force two-norm initial, final = 0.621154 1.19265e-08 Force max component initial, final = 0.57008 7.69019e-09 Final line search alpha, max atom move = 1 7.69019e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32305 | 0.32305 | 0.32305 | 0.0 | 80.70 Neigh | 0.023013 | 0.023013 | 0.023013 | 0.0 | 5.75 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 3.47 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.14 Other | | 0.03968 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 569579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569579 -389.19937 -389.19937 207.32077 21.34591 105.74418 494.87222 -389.19937 0 569600 -389.2024 -389.2024 -4.0647541 -11.798517 2.5545102 -2.9502552 -389.2024 0 569700 -389.20267 -389.20267 -2.8204947 -0.13401013 -4.5630699 -3.7644042 -389.20267 0 569800 -389.20268 -389.20268 -0.88266377 -1.2907323 -1.2059097 -0.1513493 -389.20268 0 569900 -389.20268 -389.20268 -0.37446236 -0.44212295 -0.34341775 -0.33784637 -389.20268 0 570000 -389.20268 -389.20268 0.033535252 0.1248205 0.0045250733 -0.02873982 -389.20268 0 570100 -389.20268 -389.20268 -6.2782595e-05 0.00018341432 -2.6407096e-05 -0.00034535501 -389.20268 0 570200 -389.20268 -389.20268 -6.6088256e-06 1.9041176e-05 -4.8202044e-05 9.3343911e-06 -389.20268 0 570300 -389.20268 -389.20268 -4.201327e-06 -4.0170494e-06 -4.9566119e-06 -3.6303197e-06 -389.20268 0 570400 -389.20268 -389.20268 -3.7324987e-09 -1.3118918e-08 3.9497134e-09 -2.0282916e-09 -389.20268 0 570500 -389.20268 -389.20268 -2.2747777e-08 -1.3749376e-08 -4.8127728e-08 -6.3662273e-09 -389.20268 0 570542 -389.20268 -389.20268 8.3772577e-09 2.3008804e-08 1.2637672e-08 -1.0514703e-08 -389.20268 0 Loop time of 0.606413 on 1 procs for 963 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199368883 -389.202676005 -389.202676005 Force two-norm initial, final = 0.636629 3.72053e-11 Force max component initial, final = 0.587882 2.73441e-11 Final line search alpha, max atom move = 1 2.73441e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50546 | 0.50546 | 0.50546 | 0.0 | 83.35 Neigh | 0.017806 | 0.017806 | 0.017806 | 0.0 | 2.94 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.32 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.15 Other | | 0.06195 | | | 10.22 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 60 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 : 570542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570542 -389.12701 -389.12701 198.6348 54.194793 87.401878 454.30773 -389.12701 0 570600 -389.12966 -389.12966 -21.41175 -9.806759 -45.012818 -9.4156722 -389.12966 0 570700 -389.12973 -389.12973 1.1057407 6.1570948 -3.3967148 0.55684214 -389.12973 0 570800 -389.12973 -389.12973 -0.38417526 -0.24977715 -0.40399571 -0.49875291 -389.12973 0 570900 -389.12974 -389.12974 -0.04987111 0.032977417 -0.0024863172 -0.18010443 -389.12974 0 571000 -389.12974 -389.12974 -0.036398443 -0.051721741 -0.030858291 -0.026615298 -389.12974 0 571100 -389.12974 -389.12974 -0.018491805 -0.014441942 -0.015345632 -0.025687842 -389.12974 0 571200 -389.12974 -389.12974 -0.0028402527 -0.0025311282 -0.0055909702 -0.00039865979 -389.12974 0 571300 -389.12974 -389.12974 3.5206304e-05 2.8420092e-05 3.9571332e-05 3.7627487e-05 -389.12974 0 571357 -389.12974 -389.12974 -6.5450011e-07 -1.4728039e-06 -9.473145e-08 -3.9596499e-07 -389.12974 0 Loop time of 0.554593 on 1 procs for 815 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127005739 -389.129735337 -389.129735337 Force two-norm initial, final = 0.583611 4.58638e-09 Force max component initial, final = 0.539863 1.75072e-09 Final line search alpha, max atom move = 1 1.75072e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45867 | 0.45867 | 0.45867 | 0.0 | 82.70 Neigh | 0.017744 | 0.017744 | 0.017744 | 0.0 | 3.20 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 3.35 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.17 Other | | 0.05853 | | | 10.55 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 53 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 : 571357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571357 -389.06642 -389.06642 194.15697 98.531602 72.531152 411.40815 -389.06642 0 571400 -389.06853 -389.06853 -11.038508 -9.4997358 -9.2549701 -14.360817 -389.06853 0 571500 -389.06864 -389.06864 0.092502917 0.41061632 -0.30083317 0.1677256 -389.06864 0 571600 -389.06864 -389.06864 0.25922955 -0.49916717 1.2489466 0.027909246 -389.06864 0 571700 -389.06864 -389.06864 -0.010988015 -0.0093977679 0.0058844853 -0.029450763 -389.06864 0 571729 -389.06864 -389.06864 7.5563586e-05 -0.089460861 0.061565 0.028122552 -389.06864 0 Loop time of 0.248885 on 1 procs for 372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066417457 -389.068642424 -389.068642424 Force two-norm initial, final = 0.534169 0.000142685 Force max component initial, final = 0.489037 0.000106369 Final line search alpha, max atom move = 1 0.000106369 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19198 | 0.19198 | 0.19198 | 0.0 | 77.13 Neigh | 0.023973 | 0.023973 | 0.023973 | 0.0 | 9.63 Comm | 0.0090795 | 0.0090795 | 0.0090795 | 0.0 | 3.65 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.13 Other | | 0.02345 | | | 9.42 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571729 -389.0199 -389.0199 74.891838 -78.730603 11.826956 291.57916 -389.0199 0 571800 -389.02095 -389.02095 8.1353221 13.958348 1.8827768 8.5648419 -389.02095 0 571900 -389.02097 -389.02097 -0.13064171 -0.19640913 -0.28208721 0.086571212 -389.02097 0 572000 -389.02097 -389.02097 -0.66553955 -0.50197813 -0.80658284 -0.68805769 -389.02097 0 572100 -389.02097 -389.02097 0.55787034 0.36645498 0.51233212 0.7948239 -389.02097 0 572200 -389.02097 -389.02097 -0.0011764414 -0.0040457092 -0.006555759 0.0070721439 -389.02097 0 572300 -389.02097 -389.02097 0.008139214 0.006683876 0.0068699456 0.01086382 -389.02097 0 572400 -389.02097 -389.02097 -0.0014368555 -0.0035038646 0.00077972856 -0.0015864305 -389.02097 0 572500 -389.02097 -389.02097 -3.5879236e-06 -4.2904787e-06 -3.1789226e-06 -3.2943697e-06 -389.02097 0 572600 -389.02097 -389.02097 9.2596375e-09 -2.9366078e-09 4.3804775e-08 -1.3089254e-08 -389.02097 0 572700 -389.02097 -389.02097 1.8319451e-09 7.3874465e-09 2.8372038e-09 -4.728815e-09 -389.02097 0 572718 -389.02097 -389.02097 6.5379715e-09 1.4714714e-08 9.2177852e-09 -4.318585e-09 -389.02097 0 Loop time of 0.611854 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019896665 -389.020974943 -389.020974943 Force two-norm initial, final = 0.374641 2.76097e-11 Force max component initial, final = 0.346714 1.7502e-11 Final line search alpha, max atom move = 1 1.7502e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50438 | 0.50438 | 0.50438 | 0.0 | 82.43 Neigh | 0.024383 | 0.024383 | 0.024383 | 0.0 | 3.99 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.39 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.14 Other | | 0.06132 | | | 10.02 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572718 -388.98406 -388.98406 99.382023 24.364228 3.793561 269.98828 -388.98406 0 572800 -388.98489 -388.98489 -11.601468 -12.664451 -13.217254 -8.9226995 -388.98489 0 572900 -388.98492 -388.98492 0.99583008 1.3318972 0.5002615 1.1553315 -388.98492 0 573000 -388.98492 -388.98492 -0.076833955 -0.45780168 -0.1563295 0.38362932 -388.98492 0 573100 -388.98492 -388.98492 0.17352573 0.089840104 0.13411145 0.29662565 -388.98492 0 573200 -388.98492 -388.98492 0.20790987 0.34092253 0.3419348 -0.059127731 -388.98492 0 573300 -388.98492 -388.98492 0.049504685 0.064584415 0.054506771 0.02942287 -388.98492 0 573400 -388.98492 -388.98492 0.031174801 0.04151898 0.05111059 0.00089483277 -388.98492 0 573493 -388.98492 -388.98492 -5.2439856e-05 0.0014390649 -0.00028859283 -0.0013077917 -388.98492 0 Loop time of 0.489121 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984060657 -388.984923208 -388.984923208 Force two-norm initial, final = 0.334438 3.9292e-06 Force max component initial, final = 0.321093 1.71178e-06 Final line search alpha, max atom move = 1 1.71178e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39325 | 0.39325 | 0.39325 | 0.0 | 80.40 Neigh | 0.030366 | 0.030366 | 0.030366 | 0.0 | 6.21 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 3.47 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.16 Other | | 0.04763 | | | 9.74 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 573493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573493 -388.96274 -388.96274 167.035 200.78385 18.686878 281.63429 -388.96274 0 573500 -388.96321 -388.96321 27.967814 39.34595 -14.541889 59.099381 -388.96321 0 573600 -388.96363 -388.96363 7.1473439 21.617889 0.7081263 -0.88398366 -388.96363 0 573700 -388.96364 -388.96364 0.033892436 0.43847564 -0.15271589 -0.18408244 -388.96364 0 573800 -388.96364 -388.96364 0.0012853402 0.010535089 0.012693927 -0.019372995 -388.96364 0 573900 -388.96364 -388.96364 0.00048493068 0.00049628941 0.00051215932 0.00044634333 -388.96364 0 574000 -388.96364 -388.96364 1.127443e-06 -5.6339946e-06 7.0256531e-06 1.9906703e-06 -388.96364 0 574017 -388.96364 -388.96364 -6.331653e-07 -5.6729858e-07 -6.9504419e-07 -6.3715314e-07 -388.96364 0 Loop time of 0.328616 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.962742998 -388.963636653 -388.963636653 Force two-norm initial, final = 0.419463 7.83607e-09 Force max component initial, final = 0.33501 1.96879e-09 Final line search alpha, max atom move = 1 1.96879e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26797 | 0.26797 | 0.26797 | 0.0 | 81.55 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 4.86 Comm | 0.011156 | 0.011156 | 0.011156 | 0.0 | 3.39 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.14 Other | | 0.03299 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 574017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574017 -388.95745 -388.95745 93.206599 70.930228 15.147206 193.54236 -388.95745 0 574100 -388.95775 -388.95775 -1.9229718 -2.5774385 -1.2088416 -1.9826353 -388.95775 0 574200 -388.95776 -388.95776 0.12858547 0.082854966 -0.065153067 0.36805452 -388.95776 0 574300 -388.95776 -388.95776 0.057343469 0.13445172 -0.1396741 0.17725279 -388.95776 0 574400 -388.95776 -388.95776 0.0049068726 0.031695567 -0.06455938 0.04758443 -388.95776 0 574500 -388.95776 -388.95776 -0.014963912 -0.012089842 -0.017877968 -0.014923927 -388.95776 0 574501 -388.95776 -388.95776 0.00019991202 -8.9876058e-05 0.0012227002 -0.00053308807 -388.95776 0 Loop time of 0.307882 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957449357 -388.957760607 -388.957760607 Force two-norm initial, final = 0.248259 4.63911e-06 Force max component initial, final = 0.230295 1.45529e-06 Final line search alpha, max atom move = 1 1.45529e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24593 | 0.24593 | 0.24593 | 0.0 | 79.88 Neigh | 0.019595 | 0.019595 | 0.019595 | 0.0 | 6.36 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 3.56 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.15 Other | | 0.03085 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 574501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574501 -388.96326 -388.96326 -14.598087 -107.29177 2.5154731 60.982036 -388.96326 0 574600 -388.96333 -388.96333 -0.27428079 -0.30772653 -0.09386838 -0.42124747 -388.96333 0 574700 -388.96333 -388.96333 0.00050383359 0.0026062749 0.035722519 -0.036817293 -388.96333 0 574800 -388.96333 -388.96333 -0.046289093 -0.067892168 -0.045998912 -0.024976199 -388.96333 0 574900 -388.96333 -388.96333 -0.01094292 -0.037874688 0.00076396144 0.0042819681 -388.96333 0 575000 -388.96333 -388.96333 -0.00015159969 0.00039805042 -0.0004396785 -0.00041317098 -388.96333 0 575092 -388.96333 -388.96333 -0.0006195144 -0.00056313002 -0.00062621752 -0.00066919567 -388.96333 0 Loop time of 0.360196 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 = -388.963260103 -388.963331903 -388.963331903 Force two-norm initial, final = 0.149816 1.64019e-06 Force max component initial, final = 0.12769 7.96319e-07 Final line search alpha, max atom move = 1 7.96319e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30273 | 0.30273 | 0.30273 | 0.0 | 84.05 Neigh | 0.00702 | 0.00702 | 0.00702 | 0.0 | 1.95 Comm | 0.012058 | 0.012058 | 0.012058 | 0.0 | 3.35 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.15 Other | | 0.03771 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 575092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575092 -388.98315 -388.98315 -113.04938 -152.32635 -19.092303 -167.72948 -388.98315 0 575100 -388.98349 -388.98349 2.4272163 -6.2497784 12.373652 1.1577755 -388.98349 0 575200 -388.98361 -388.98361 -1.8501034 -1.2191871 -2.2598135 -2.0713095 -388.98361 0 575300 -388.98361 -388.98361 -0.29269019 -0.035714011 -0.57663788 -0.26571868 -388.98361 0 575400 -388.98361 -388.98361 -0.17169634 -0.078721663 -0.22635912 -0.21000823 -388.98361 0 575500 -388.98361 -388.98361 -0.0098513202 -0.01951124 -0.0073421852 -0.0027005357 -388.98361 0 575600 -388.98361 -388.98361 -0.00047491303 0.0028839058 -0.0016299463 -0.0026786985 -388.98361 0 575700 -388.98361 -388.98361 -8.524154e-05 -0.00010327096 -4.8025851e-06 -0.00014765108 -388.98361 0 575796 -388.98361 -388.98361 2.3660685e-09 1.8035565e-07 -1.3421071e-06 1.1688497e-06 -388.98361 0 Loop time of 0.410053 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983152517 -388.983608028 -388.983608028 Force two-norm initial, final = 0.279293 2.32021e-09 Force max component initial, final = 0.199614 1.59681e-09 Final line search alpha, max atom move = 1 1.59681e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34646 | 0.34646 | 0.34646 | 0.0 | 84.49 Neigh | 0.007031 | 0.007031 | 0.007031 | 0.0 | 1.71 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 3.31 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.17 Other | | 0.04215 | | | 10.28 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 575796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575796 -389.01527 -389.01527 -63.429594 8.0199008 -10.019795 -188.28889 -389.01527 0 575800 -389.01544 -389.01544 -301.56882 -350.34633 -338.38339 -215.97674 -389.01544 0 575900 -389.01579 -389.01579 -2.1505321 -2.5737185 -1.5115132 -2.3663644 -389.01579 0 576000 -389.01579 -389.01579 -1.1562641 -1.1891367 -0.84680321 -1.4328522 -389.01579 0 576100 -389.0158 -389.0158 -1.0660812 -0.94907488 -1.1082618 -1.1409069 -389.0158 0 576200 -389.0158 -389.0158 0.16852955 -0.025885137 0.64073121 -0.10925742 -389.0158 0 576296 -389.0158 -389.0158 0.0023797123 -0.0022083543 0.0017607344 0.0075867567 -389.0158 0 Loop time of 0.319443 on 1 procs for 500 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015267659 -389.015795727 -389.015795727 Force two-norm initial, final = 0.236994 1.15022e-05 Force max component initial, final = 0.224043 9.028e-06 Final line search alpha, max atom move = 1 9.028e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25957 | 0.25957 | 0.25957 | 0.0 | 81.26 Neigh | 0.015531 | 0.015531 | 0.015531 | 0.0 | 4.86 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.15 Other | | 0.03263 | | | 10.22 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576296 -389.05628 -389.05628 -88.301116 7.5671376 -35.679324 -236.79116 -389.05628 0 576300 -389.05656 -389.05656 -358.40416 -480.16323 -410.6556 -184.39365 -389.05656 0 576400 -389.05718 -389.05718 -2.4747369 -11.872443 -1.8614189 6.3096508 -389.05718 0 576500 -389.05718 -389.05718 0.45595616 0.62328196 0.64249258 0.10209396 -389.05718 0 576600 -389.05718 -389.05718 0.25112636 0.34461122 0.083296655 0.32547121 -389.05718 0 576700 -389.05718 -389.05718 -0.00081616967 0.064276855 -0.030600299 -0.036125065 -389.05718 0 576800 -389.05718 -389.05718 0.00041991889 -0.0058612887 9.2081133e-05 0.0070289642 -389.05718 0 576900 -389.05718 -389.05718 1.9292639e-05 0.00015850184 -0.00023208189 0.00013145797 -389.05718 0 576986 -389.05718 -389.05718 1.2172293e-05 1.1157581e-05 1.3182228e-05 1.2177072e-05 -389.05718 0 Loop time of 0.453743 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 = -389.056278038 -389.057180248 -389.057180248 Force two-norm initial, final = 0.301957 2.58619e-08 Force max component initial, final = 0.281726 1.56809e-08 Final line search alpha, max atom move = 1 1.56809e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36994 | 0.36994 | 0.36994 | 0.0 | 81.53 Neigh | 0.020173 | 0.020173 | 0.020173 | 0.0 | 4.45 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.46 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.15 Other | | 0.04714 | | | 10.39 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: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 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 : 576986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576986 -389.1083 -389.1083 -179.73934 -136.13191 -76.825856 -326.26026 -389.1083 0 577000 -389.10979 -389.10979 -5.3094762 -31.438529 -8.4383597 23.94846 -389.10979 0 577100 -389.11002 -389.11002 5.1475584 3.3445289 4.1907682 7.9073781 -389.11002 0 577200 -389.11003 -389.11003 -0.096645144 -0.16826381 -0.036894751 -0.084776869 -389.11003 0 577254 -389.11003 -389.11003 0.070365624 0.083016775 0.061438377 0.06664172 -389.11003 0 Loop time of 0.178439 on 1 procs for 268 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 = -389.108295074 -389.110027948 -389.110027948 Force two-norm initial, final = 0.452192 0.000154765 Force max component initial, final = 0.388114 9.8739e-05 Final line search alpha, max atom move = 1 9.8739e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13819 | 0.13819 | 0.13819 | 0.0 | 77.44 Neigh | 0.015888 | 0.015888 | 0.015888 | 0.0 | 8.90 Comm | 0.0065446 | 0.0065446 | 0.0065446 | 0.0 | 3.67 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.13 Other | | 0.01752 | | | 9.82 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577254 -389.16937 -389.16937 -174.31113 -96.976662 -80.797045 -345.15968 -389.16937 0 577300 -389.1714 -389.1714 35.029748 32.192672 35.171767 37.724805 -389.1714 0 577400 -389.17145 -389.17145 -1.0619072 -1.8744122 -1.7320147 0.4207054 -389.17145 0 577500 -389.17145 -389.17145 -0.61983743 -1.1136532 -0.59979926 -0.14605983 -389.17145 0 577600 -389.17145 -389.17145 -0.56496803 0.023735379 -0.60912356 -1.1095159 -389.17145 0 577700 -389.17145 -389.17145 -0.02118742 -0.061044129 -0.24348555 0.24096742 -389.17145 0 577800 -389.17145 -389.17145 0.0075226373 -0.016006963 0.048055218 -0.0094803435 -389.17145 0 577900 -389.17145 -389.17145 0.00051021996 -0.00067106623 0.0010912119 0.0011105142 -389.17145 0 577927 -389.17145 -389.17145 -0.0047041686 -0.014619302 -0.0018353049 0.0023421009 -389.17145 0 Loop time of 0.432099 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169369476 -389.171452432 -389.171452432 Force two-norm initial, final = 0.463636 1.79025e-05 Force max component initial, final = 0.410487 1.73823e-05 Final line search alpha, max atom move = 1 1.73823e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3513 | 0.3513 | 0.3513 | 0.0 | 81.30 Neigh | 0.020816 | 0.020816 | 0.020816 | 0.0 | 4.82 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 3.49 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.14 Other | | 0.04414 | | | 10.22 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 577927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577927 -389.23426 -389.23426 -254.17855 -122.78082 -94.572988 -545.18184 -389.23426 0 578000 -389.23823 -389.23823 6.8919824 3.3258106 15.64833 1.7018063 -389.23823 0 578100 -389.23831 -389.23831 -0.87858202 -0.49085236 -1.3742457 -0.77064803 -389.23831 0 578200 -389.23832 -389.23832 -0.25938004 -0.43035849 -0.51538027 0.16759863 -389.23832 0 578300 -389.23832 -389.23832 0.35515252 0.18566836 0.13515836 0.74463084 -389.23832 0 578400 -389.23832 -389.23832 0.050301321 0.027188912 0.011308397 0.11240665 -389.23832 0 578500 -389.23832 -389.23832 0.017697854 -0.079860456 0.16108618 -0.028132158 -389.23832 0 578600 -389.23832 -389.23832 0.096677788 0.0070221719 0.19520098 0.087810207 -389.23832 0 578700 -389.23832 -389.23832 0.013641447 3.1766174e-05 0.022209087 0.018683488 -389.23832 0 578800 -389.23832 -389.23832 -8.1618848e-05 0.0036977088 -0.0037397798 -0.00020278555 -389.23832 0 578900 -389.23832 -389.23832 -4.8281825e-05 -5.5800622e-05 -4.3367632e-05 -4.5677219e-05 -389.23832 0 579000 -389.23832 -389.23832 3.348378e-08 -6.3732753e-08 2.0510582e-08 1.4367351e-07 -389.23832 0 579100 -389.23832 -389.23832 -1.9767764e-08 1.9742968e-08 -2.8767463e-08 -5.0278798e-08 -389.23832 0 579146 -389.23832 -389.23832 8.0403157e-09 -1.6826666e-08 3.2593348e-10 4.062168e-08 -389.23832 0 Loop time of 0.714841 on 1 procs for 1219 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234256851 -389.238315713 -389.238315713 Force two-norm initial, final = 0.698 5.28975e-11 Force max component initial, final = 0.648199 4.83035e-11 Final line search alpha, max atom move = 1 4.83035e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58799 | 0.58799 | 0.58799 | 0.0 | 82.25 Neigh | 0.028915 | 0.028915 | 0.028915 | 0.0 | 4.04 Comm | 0.024542 | 0.024542 | 0.024542 | 0.0 | 3.43 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.14 Other | | 0.07218 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 579146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579146 -389.30447 -389.30447 -259.24974 -108.6018 -90.16216 -578.98526 -389.30447 0 579200 -389.30841 -389.30841 -2.2503862 -0.9935801 -14.316612 8.5590341 -389.30841 0 579300 -389.30855 -389.30855 3.6936636 -2.7102859 5.8698465 7.9214301 -389.30855 0 579400 -389.30856 -389.30856 2.3304162 1.7637772 3.0431756 2.1842957 -389.30856 0 579500 -389.30856 -389.30856 -0.026569145 -0.0022364374 -0.075531999 -0.0019389972 -389.30856 0 579572 -389.30856 -389.30856 -0.00026470589 -0.002504212 -0.00045785075 0.0021679451 -389.30856 0 Loop time of 0.274603 on 1 procs for 426 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 = -389.304470979 -389.308558204 -389.308558204 Force two-norm initial, final = 0.733356 9.59094e-06 Force max component initial, final = 0.688072 2.97459e-06 Final line search alpha, max atom move = 1 2.97459e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20854 | 0.20854 | 0.20854 | 0.0 | 75.94 Neigh | 0.029182 | 0.029182 | 0.029182 | 0.0 | 10.63 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 3.78 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.13 Other | | 0.02608 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 579572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579572 -389.36845 -389.36845 -183.20621 -68.815442 -55.031746 -425.77143 -389.36845 0 579600 -389.37076 -389.37076 1.2574642 -4.917804 -0.72260227 9.4127988 -389.37076 0 579700 -389.37101 -389.37101 0.2811459 1.5478915 -1.2201021 0.51564827 -389.37101 0 579800 -389.37101 -389.37101 -0.37842012 -0.3107455 -0.49800478 -0.32651008 -389.37101 0 579900 -389.37101 -389.37101 -0.091940487 -0.11320543 -0.017192323 -0.14542371 -389.37101 0 580000 -389.37101 -389.37101 -0.079317626 -0.092636006 -0.030977327 -0.11433955 -389.37101 0 580100 -389.37101 -389.37101 -0.064758452 -0.009693334 -0.10028373 -0.084298292 -389.37101 0 580200 -389.37101 -389.37101 -0.029037494 -0.047937415 0.021987372 -0.061162438 -389.37101 0 580300 -389.37101 -389.37101 0.0017748841 0.042746516 -0.070944292 0.033522428 -389.37101 0 580400 -389.37101 -389.37101 0.0037395743 0.0028625563 0.0037962188 0.0045599477 -389.37101 0 580500 -389.37101 -389.37101 0.0015210215 0.0016966279 0.001902971 0.00096346577 -389.37101 0 580600 -389.37101 -389.37101 0.0011597473 0.0011404997 0.0020016217 0.00033712041 -389.37101 0 580700 -389.37101 -389.37101 -2.7449557e-08 -7.186728e-09 4.5635332e-07 -5.3151526e-07 -389.37101 0 580800 -389.37101 -389.37101 -5.4615885e-10 5.8922836e-10 -1.2643903e-09 -9.6331464e-10 -389.37101 0 580811 -389.37101 -389.37101 7.982693e-09 4.1872133e-09 1.4049012e-08 5.7118538e-09 -389.37101 0 Loop time of 0.701704 on 1 procs for 1239 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36844715 -389.371014439 -389.371014439 Force two-norm initial, final = 0.541348 1.95563e-11 Force max component initial, final = 0.505783 1.66838e-11 Final line search alpha, max atom move = 1 1.66838e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57787 | 0.57787 | 0.57787 | 0.0 | 82.35 Neigh | 0.027762 | 0.027762 | 0.027762 | 0.0 | 3.96 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 3.46 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.15 Other | | 0.07058 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 580811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580811 -389.41451 -389.41451 -101.36128 -59.711167 -5.3205295 -239.05215 -389.41451 0 580900 -389.41572 -389.41572 -29.444006 -37.606295 -12.498447 -38.227275 -389.41572 0 581000 -389.41572 -389.41572 0.94063273 0.2503206 0.95702778 1.6145498 -389.41572 0 581100 -389.41572 -389.41572 0.53421193 0.81996927 0.11241167 0.67025484 -389.41572 0 581200 -389.41572 -389.41572 -0.10832273 1.0869827 -0.84414546 -0.5678054 -389.41572 0 581300 -389.41572 -389.41572 0.01680979 -0.0059915516 0.029836731 0.02658419 -389.41572 0 581400 -389.41572 -389.41572 0.0014633618 0.010125476 -0.004030559 -0.0017048316 -389.41572 0 581500 -389.41572 -389.41572 -0.0074947356 -0.0088671523 -0.006733229 -0.0068838257 -389.41572 0 581600 -389.41572 -389.41572 5.2270651e-07 3.9932946e-06 -4.4701099e-06 2.0449348e-06 -389.41572 0 581684 -389.41572 -389.41572 -5.8693062e-08 2.740359e-08 -4.0138399e-07 1.9790121e-07 -389.41572 0 Loop time of 0.493143 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414509179 -389.415721802 -389.415721802 Force two-norm initial, final = 0.315997 5.44521e-10 Force max component initial, final = 0.283896 4.76586e-10 Final line search alpha, max atom move = 1 4.76586e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41017 | 0.41017 | 0.41017 | 0.0 | 83.18 Neigh | 0.015946 | 0.015946 | 0.015946 | 0.0 | 3.23 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 3.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.14 Other | | 0.04924 | | | 9.99 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 581684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581684 -389.43507 -389.43507 -7.568664 -34.028489 56.610076 -45.287578 -389.43507 0 581700 -389.43532 -389.43532 6.9830955 -23.481086 29.157834 15.272538 -389.43532 0 581800 -389.43534 -389.43534 0.029473253 0.0013223359 -0.0094522614 0.096549683 -389.43534 0 581900 -389.43534 -389.43534 0.0018456665 0.0016208946 0.0013172452 0.0025988598 -389.43534 0 581998 -389.43534 -389.43534 7.4920418e-05 -0.0014167346 7.2898034e-05 0.0015685978 -389.43534 0 Loop time of 0.168107 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435072393 -389.435344786 -389.435344786 Force two-norm initial, final = 0.111206 2.63284e-06 Force max component initial, final = 0.0672188 1.86265e-06 Final line search alpha, max atom move = 1 1.86265e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14376 | 0.14376 | 0.14376 | 0.0 | 85.51 Neigh | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 1.00 Comm | 0.0054929 | 0.0054929 | 0.0054929 | 0.0 | 3.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.14 Other | | 0.01689 | | | 10.05 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 581998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581998 -389.42912 -389.42912 55.796371 53.019784 107.10404 7.2652833 -389.42912 0 582000 -389.42913 -389.42913 -2.6139761 -1.0984629 -28.931415 22.18795 -389.42913 0 582100 -389.42927 -389.42927 -1.0009467 -0.90098856 -0.87137816 -1.2304734 -389.42927 0 582200 -389.42927 -389.42927 -0.066015762 -0.078626469 -0.071755554 -0.047665263 -389.42927 0 582300 -389.42927 -389.42927 0.011854925 0.0042123343 0.0075399931 0.023812449 -389.42927 0 582400 -389.42927 -389.42927 0.00010321589 0.00015367661 6.0630451e-05 9.5340605e-05 -389.42927 0 582500 -389.42927 -389.42927 -1.8896946e-08 1.0614098e-07 -3.4905434e-07 1.8622252e-07 -389.42927 0 582600 -389.42927 -389.42927 -3.8938889e-09 -1.3628861e-08 7.1123861e-09 -5.165192e-09 -389.42927 0 582643 -389.42927 -389.42927 1.2105937e-08 1.3810956e-08 2.329604e-08 -7.8918597e-10 -389.42927 0 Loop time of 0.365554 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429123465 -389.429274588 -389.429274588 Force two-norm initial, final = 0.150483 3.27824e-11 Force max component initial, final = 0.127167 2.76585e-11 Final line search alpha, max atom move = 1 2.76585e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31031 | 0.31031 | 0.31031 | 0.0 | 84.89 Neigh | 0.0045745 | 0.0045745 | 0.0045745 | 0.0 | 1.25 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 3.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.16 Other | | 0.03777 | | | 10.33 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 582643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582643 -389.39168 -389.39168 105.23818 59.399404 84.923532 171.39162 -389.39168 0 582700 -389.39291 -389.39291 0.70826024 0.59115014 0.037967968 1.4956626 -389.39291 0 582800 -389.39292 -389.39292 -0.022619733 -0.036993304 -0.032739164 0.0018732695 -389.39292 0 582900 -389.39292 -389.39292 0.070693677 0.032345369 0.11004163 0.069694029 -389.39292 0 583000 -389.39292 -389.39292 -0.090769719 -0.010413357 -0.20158065 -0.060315146 -389.39292 0 583100 -389.39292 -389.39292 -0.0030959154 0.0026406931 0.020868899 -0.032797338 -389.39292 0 583200 -389.39292 -389.39292 -1.4611195e-06 2.0193933e-06 -2.8766664e-07 -6.1150851e-06 -389.39292 0 583300 -389.39292 -389.39292 -2.2417601e-08 -3.9974951e-06 -6.7215251e-06 1.0651767e-05 -389.39292 0 583333 -389.39292 -389.39292 1.3840735e-06 1.4346895e-06 1.2862065e-06 1.4313246e-06 -389.39292 0 Loop time of 0.387883 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39167754 -389.392922533 -389.392922533 Force two-norm initial, final = 0.278203 2.94406e-09 Force max component initial, final = 0.203511 1.70388e-09 Final line search alpha, max atom move = 1 1.70388e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32128 | 0.32128 | 0.32128 | 0.0 | 82.83 Neigh | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.63 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 3.52 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.15 Other | | 0.03822 | | | 9.85 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 583333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583333 -389.32318 -389.32318 232.87349 154.89773 105.6215 438.10123 -389.32318 0 583400 -389.32654 -389.32654 1.0645293 4.0323985 -1.0107894 0.17197883 -389.32654 0 583500 -389.32657 -389.32657 -0.68038766 -0.52300965 -0.57676914 -0.94138418 -389.32657 0 583600 -389.32657 -389.32657 -0.0048937788 -0.0359554 0.10686338 -0.085589315 -389.32657 0 583700 -389.32657 -389.32657 -0.023273595 -0.017404309 -0.023083315 -0.029333162 -389.32657 0 583800 -389.32657 -389.32657 -0.0050076248 -0.0051278027 -0.0050626571 -0.0048324147 -389.32657 0 583900 -389.32657 -389.32657 0.00012276487 -0.00057659714 0.00070697222 0.00023791952 -389.32657 0 584000 -389.32657 -389.32657 8.1929778e-07 -1.1136767e-06 1.7515657e-06 1.8200044e-06 -389.32657 0 584100 -389.32657 -389.32657 2.1938435e-08 -1.0124456e-07 9.6655418e-08 7.040445e-08 -389.32657 0 584200 -389.32657 -389.32657 -1.1135078e-09 -1.5107854e-08 5.9648679e-10 1.1170844e-08 -389.32657 0 584300 -389.32657 -389.32657 -3.0666576e-09 5.897866e-11 -5.726126e-09 -3.5328255e-09 -389.32657 0 584359 -389.32657 -389.32657 3.2751552e-09 3.120965e-09 5.0073767e-09 1.6971239e-09 -389.32657 0 Loop time of 0.571915 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323179591 -389.326569595 -389.326569595 Force two-norm initial, final = 0.611524 7.41534e-12 Force max component initial, final = 0.52027 5.94781e-12 Final line search alpha, max atom move = 1 5.94781e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48092 | 0.48092 | 0.48092 | 0.0 | 84.09 Neigh | 0.012901 | 0.012901 | 0.012901 | 0.0 | 2.26 Comm | 0.019226 | 0.019226 | 0.019226 | 0.0 | 3.36 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.17 Other | | 0.05771 | | | 10.09 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 584359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584359 -389.23064 -389.23064 283.50423 169.13447 74.459576 606.91864 -389.23064 0 584400 -389.2358 -389.2358 -2.622026 -57.220304 47.622455 1.7317701 -389.2358 0 584500 -389.23593 -389.23593 2.7821922 5.655074 1.3030123 1.3884903 -389.23593 0 584600 -389.23593 -389.23593 -0.82201127 -0.79780446 -1.1614157 -0.50681362 -389.23593 0 584700 -389.23593 -389.23593 -0.11484204 -0.059705422 -0.15067238 -0.1341483 -389.23593 0 584800 -389.23593 -389.23593 -0.03781656 -0.052384514 -0.0155769 -0.045488265 -389.23593 0 584900 -389.23593 -389.23593 -0.016082334 -0.014562401 -0.025379085 -0.0083055164 -389.23593 0 584971 -389.23593 -389.23593 0.0063947883 0.015832287 0.0056050499 -0.0022529722 -389.23593 0 Loop time of 0.3634 on 1 procs for 612 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 = -389.230641823 -389.235934551 -389.235934551 Force two-norm initial, final = 0.805127 4.49124e-05 Force max component initial, final = 0.720936 1.88142e-05 Final line search alpha, max atom move = 1 1.88142e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2906 | 0.2906 | 0.2906 | 0.0 | 79.97 Neigh | 0.023634 | 0.023634 | 0.023634 | 0.0 | 6.50 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 3.57 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.15 Other | | 0.03554 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 584971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584971 -389.12323 -389.12323 294.06733 106.4285 65.470825 710.30267 -389.12323 0 585000 -389.12953 -389.12953 -9.5033241 -13.542887 -9.1768734 -5.7902118 -389.12953 0 585100 -389.13004 -389.13004 5.7120415 -7.1809277 4.4807903 19.836262 -389.13004 0 585200 -389.13005 -389.13005 -0.11356975 -0.17331524 -0.10244042 -0.064953573 -389.13005 0 585300 -389.13005 -389.13005 0.19178202 0.21444998 0.06259149 0.2983046 -389.13005 0 585400 -389.13005 -389.13005 0.0056162407 0.0073932643 0.0084142317 0.001041226 -389.13005 0 585494 -389.13005 -389.13005 0.00013910409 -0.000257271 0.0002742022 0.00040038108 -389.13005 0 Loop time of 0.369023 on 1 procs for 523 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12323258 -389.130046131 -389.130046131 Force two-norm initial, final = 0.909956 6.93528e-07 Force max component initial, final = 0.844022 4.75688e-07 Final line search alpha, max atom move = 1 4.75688e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28974 | 0.28974 | 0.28974 | 0.0 | 78.52 Neigh | 0.03111 | 0.03111 | 0.03111 | 0.0 | 8.43 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 3.51 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.03465 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 585494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585494 -389.01369 -389.01369 274.23442 67.885378 21.957254 732.86062 -389.01369 0 585500 -389.01851 -389.01851 253.92669 192.8037 189.41561 379.56078 -389.01851 0 585600 -389.02066 -389.02066 2.8042831 28.384153 9.0428617 -29.014165 -389.02066 0 585700 -389.02076 -389.02076 0.050257493 -0.16232711 0.4401455 -0.12704591 -389.02076 0 585800 -389.02076 -389.02076 0.19284876 0.31192114 0.055275084 0.21135005 -389.02076 0 585900 -389.02076 -389.02076 0.26093025 -0.60509816 0.85348682 0.5344021 -389.02076 0 586000 -389.02076 -389.02076 0.016112131 0.023554697 0.010394209 0.014387488 -389.02076 0 586100 -389.02076 -389.02076 0.12948238 0.37595829 -0.0023960967 0.014884945 -389.02076 0 586200 -389.02076 -389.02076 0.018157026 -0.001951079 -0.0039156955 0.060337852 -389.02076 0 586300 -389.02076 -389.02076 6.5094086e-05 -4.4161971e-05 0.00010533031 0.00013411392 -389.02076 0 586400 -389.02076 -389.02076 -1.4481874e-06 0.00014090284 -5.712061e-05 -8.8126791e-05 -389.02076 0 586500 -389.02076 -389.02076 2.3540319e-08 -1.1899e-06 1.2763719e-07 1.1328838e-06 -389.02076 0 586600 -389.02076 -389.02076 2.6829569e-08 2.8296274e-08 2.8740054e-08 2.3452379e-08 -389.02076 0 586618 -389.02076 -389.02076 6.349638e-09 3.0933444e-09 1.5482905e-09 1.4407279e-08 -389.02076 0 Loop time of 0.656876 on 1 procs for 1124 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 = -389.01369361 -389.02075774 -389.02075774 Force two-norm initial, final = 0.92394 2.5388e-11 Force max component initial, final = 0.871198 1.71232e-11 Final line search alpha, max atom move = 1 1.71232e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52503 | 0.52503 | 0.52503 | 0.0 | 79.93 Neigh | 0.044911 | 0.044911 | 0.044911 | 0.0 | 6.84 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 3.43 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.04 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.14 Other | | 0.06314 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 103 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 : 586618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586618 -388.97356 -388.97356 230.23143 74.184449 184.68284 431.82699 -388.97356 0 586700 -388.97573 -388.97573 1.6928383 6.4696002 15.989357 -17.380442 -388.97573 0 586800 -388.97581 -388.97581 0.11675931 -0.015031348 -0.82209579 1.1874051 -388.97581 0 586900 -388.97581 -388.97581 0.034820122 0.051141828 0.0077380689 0.045580471 -388.97581 0 587000 -388.97581 -388.97581 -0.26841405 -0.11716646 -0.45551886 -0.23255683 -388.97581 0 587100 -388.97581 -388.97581 -0.00044092007 0.0031355206 -0.0010602168 -0.003398064 -388.97581 0 587200 -388.97581 -388.97581 -5.8317746e-06 -0.00018385283 4.2100213e-05 0.00012425729 -388.97581 0 587300 -388.97581 -388.97581 -1.8962784e-08 1.8537817e-08 -4.3748324e-08 -3.1677846e-08 -388.97581 0 587400 -388.97581 -388.97581 1.4847342e-08 3.4251764e-08 2.517411e-09 7.7728509e-09 -388.97581 0 587441 -388.97581 -388.97581 -6.5004747e-09 -1.0188966e-08 6.3610951e-09 -1.5673553e-08 -388.97581 0 Loop time of 0.480738 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973562153 -388.975811736 -388.975811736 Force two-norm initial, final = 0.582957 2.83349e-11 Force max component initial, final = 0.513585 1.86408e-11 Final line search alpha, max atom move = 1 1.86408e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38415 | 0.38415 | 0.38415 | 0.0 | 79.91 Neigh | 0.032013 | 0.032013 | 0.032013 | 0.0 | 6.66 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.14 Other | | 0.04674 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 110 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 : 587441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587441 -388.86731 -388.86731 376.31791 243.43786 65.660602 819.85526 -388.86731 0 587500 -388.87727 -388.87727 -34.6685 -94.623363 42.25981 -51.641948 -388.87727 0 587600 -388.87772 -388.87772 -0.95637898 -1.2316865 -2.074174 0.43672354 -388.87772 0 587700 -388.87773 -388.87773 -0.50571198 -0.57036635 1.0701741 -2.0169437 -388.87773 0 587800 -388.87773 -388.87773 0.06524696 0.16550036 0.095194715 -0.064954196 -388.87773 0 587900 -388.87773 -388.87773 -0.04896937 -0.096153013 -0.11968657 0.06893147 -388.87773 0 587986 -388.87773 -388.87773 0.039911209 0.042236456 0.033859438 0.043637733 -388.87773 0 Loop time of 0.338384 on 1 procs for 545 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 = -388.867308348 -388.877727198 -388.877727198 Force two-norm initial, final = 1.06298 9.0294e-05 Force max component initial, final = 0.975491 5.19146e-05 Final line search alpha, max atom move = 1 5.19146e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26187 | 0.26187 | 0.26187 | 0.0 | 77.39 Neigh | 0.032034 | 0.032034 | 0.032034 | 0.0 | 9.47 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 3.66 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.13 Other | | 0.03158 | | | 9.33 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 109 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 : 587986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587986 -388.79304 -388.79304 300.71949 211.55705 39.016035 651.5854 -388.79304 0 588000 -388.79843 -388.79843 -114.52232 -95.55747 -159.05615 -88.953329 -388.79843 0 588100 -388.79974 -388.79974 12.60931 14.151217 12.164724 11.511989 -388.79974 0 588200 -388.79984 -388.79984 0.096200561 0.012587105 0.18045447 0.095560105 -388.79984 0 588300 -388.79984 -388.79984 0.0022451469 0.10334774 0.0038176459 -0.10042994 -388.79984 0 588400 -388.79984 -388.79984 -4.3211933e-05 -8.472464e-05 -0.00024351191 0.00019860075 -388.79984 0 588500 -388.79984 -388.79984 -9.1812932e-07 4.8592942e-06 3.6920246e-06 -1.1305707e-05 -388.79984 0 588600 -388.79984 -388.79984 -3.9439045e-07 -2.324427e-07 -4.7881457e-07 -4.7191409e-07 -388.79984 0 588700 -388.79984 -388.79984 -6.2129614e-09 -2.7679156e-08 1.3298874e-08 -4.2586026e-09 -388.79984 0 588746 -388.79984 -388.79984 -6.1467504e-09 -1.3061513e-08 -3.4935668e-09 -1.8851715e-09 -388.79984 0 Loop time of 0.443667 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793036648 -388.799839788 -388.799839788 Force two-norm initial, final = 0.852924 1.71809e-11 Force max component initial, final = 0.77602 1.55651e-11 Final line search alpha, max atom move = 1 1.55651e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36879 | 0.36879 | 0.36879 | 0.0 | 83.12 Neigh | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.18 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.15 Other | | 0.04496 | | | 10.13 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 588746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588746 -388.73105 -388.73105 233.81468 166.91895 31.26055 503.26455 -388.73105 0 588800 -388.73603 -388.73603 19.751568 -16.497753 77.988917 -2.2364598 -388.73603 0 588900 -388.73625 -388.73625 3.3336189 -0.049893277 6.6127611 3.4379889 -388.73625 0 589000 -388.73625 -388.73625 -0.23459433 -0.032101231 0.055602694 -0.72728447 -388.73625 0 589100 -388.73625 -388.73625 -0.097390205 -0.2447819 0.01489473 -0.062283443 -388.73625 0 589200 -388.73625 -388.73625 -0.26718443 -0.54984767 -0.23821337 -0.013492236 -388.73625 0 589300 -388.73625 -388.73625 0.0010174285 0.0031472648 -0.0010912998 0.0009963204 -388.73625 0 589400 -388.73625 -388.73625 -1.4459694e-05 0.00022672547 -3.4823748e-05 -0.00023528081 -388.73625 0 589500 -388.73625 -388.73625 -6.6902935e-08 1.1048254e-07 7.4996322e-07 -1.0611546e-06 -388.73625 0 589521 -388.73625 -388.73625 4.9735647e-07 1.4571587e-07 1.2384512e-06 1.0790238e-07 -388.73625 0 Loop time of 0.445061 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731053902 -388.736250096 -388.736250096 Force two-norm initial, final = 0.664319 1.58954e-09 Force max component initial, final = 0.599764 1.477e-09 Final line search alpha, max atom move = 1 1.477e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36458 | 0.36458 | 0.36458 | 0.0 | 81.92 Neigh | 0.020156 | 0.020156 | 0.020156 | 0.0 | 4.53 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 3.42 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.16 Other | | 0.04427 | | | 9.95 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 589521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589521 -388.68359 -388.68359 205.22348 181.73122 33.43138 400.50785 -388.68359 0 589600 -388.68784 -388.68784 -32.874731 -31.554007 -45.59283 -21.477355 -388.68784 0 589700 -388.68795 -388.68795 -1.0351181 1.4368615 -2.8752561 -1.6669598 -388.68795 0 589800 -388.68795 -388.68795 -0.65866316 -0.015573013 -1.0094289 -0.95098762 -388.68795 0 589900 -388.68795 -388.68795 -0.59459623 -0.83439581 -0.83176591 -0.11762698 -388.68795 0 590000 -388.68795 -388.68795 -0.00030066153 -0.00028472302 4.3487528e-05 -0.0006607491 -388.68795 0 590100 -388.68795 -388.68795 -7.2489156e-05 0.00012643141 -0.00022268716 -0.00012121172 -388.68795 0 590152 -388.68795 -388.68795 -1.227063e-06 -1.3642433e-06 -1.284346e-06 -1.0325996e-06 -388.68795 0 Loop time of 0.390042 on 1 procs for 631 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6835865 -388.687951798 -388.687951798 Force two-norm initial, final = 0.551358 3.45067e-09 Force max component initial, final = 0.477584 1.62769e-09 Final line search alpha, max atom move = 1 1.62769e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31159 | 0.31159 | 0.31159 | 0.0 | 79.89 Neigh | 0.025067 | 0.025067 | 0.025067 | 0.0 | 6.43 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.60 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.14 Other | | 0.03869 | | | 9.92 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 590152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590152 -388.65267 -388.65267 200.96211 279.66669 25.956605 297.26305 -388.65267 0 590200 -388.65591 -388.65591 -29.672912 21.380898 -90.991411 -19.408222 -388.65591 0 590300 -388.65623 -388.65623 -4.0321931 -7.3651136 -1.5285187 -3.2029471 -388.65623 0 590400 -388.65625 -388.65625 0.53709622 1.3728116 0.99759072 -0.75911367 -388.65625 0 590500 -388.65625 -388.65625 1.4826616 1.8900283 1.4096625 1.148294 -388.65625 0 590600 -388.65625 -388.65625 -0.19013676 -0.090157058 -0.39027779 -0.08997542 -388.65625 0 590700 -388.65625 -388.65625 -0.010472162 0.0032381928 -0.02656836 -0.0080863178 -388.65625 0 590800 -388.65625 -388.65625 -0.004879673 -0.0033813383 -0.0057528862 -0.0055047944 -388.65625 0 590900 -388.65625 -388.65625 7.7254028e-07 5.6880547e-05 -6.8872477e-05 1.4309551e-05 -388.65625 0 590962 -388.65625 -388.65625 -2.5606952e-06 -4.0020935e-06 -1.5893163e-06 -2.0906758e-06 -388.65625 0 Loop time of 0.478595 on 1 procs for 810 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652671122 -388.65625167 -388.65625167 Force two-norm initial, final = 0.504533 3.8593e-08 Force max component initial, final = 0.354691 1.09401e-08 Final line search alpha, max atom move = 1 1.09401e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38717 | 0.38717 | 0.38717 | 0.0 | 80.90 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 5.22 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 3.54 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.14 Other | | 0.04867 | | | 10.17 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590962 -388.63905 -388.63905 231.19814 391.16916 25.352637 277.07261 -388.63905 0 591000 -388.64157 -388.64157 -16.65884 -11.700124 -33.785309 -4.4910882 -388.64157 0 591100 -388.6418 -388.6418 4.3893539 5.2218417 3.0563871 4.889833 -388.6418 0 591200 -388.64182 -388.64182 0.18980511 -0.53492494 0.13623308 0.96810719 -388.64182 0 591300 -388.64182 -388.64182 0.28533455 -0.063133639 0.59338108 0.32575621 -388.64182 0 591400 -388.64182 -388.64182 0.13809821 0.13813503 0.12901748 0.14714213 -388.64182 0 591500 -388.64182 -388.64182 0.0049905758 0.0078737387 0.0046543368 0.0024436519 -388.64182 0 591600 -388.64182 -388.64182 6.9433157e-05 -0.00031098311 0.00016876662 0.00035051596 -388.64182 0 591668 -388.64182 -388.64182 -2.3813277e-06 -2.5355369e-06 -2.4913506e-06 -2.1170956e-06 -388.64182 0 Loop time of 0.405862 on 1 procs for 706 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 = -388.639051849 -388.641818372 -388.641818372 Force two-norm initial, final = 0.582362 2.13582e-08 Force max component initial, final = 0.467045 5.08751e-09 Final line search alpha, max atom move = 1 5.08751e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32231 | 0.32231 | 0.32231 | 0.0 | 79.41 Neigh | 0.028859 | 0.028859 | 0.028859 | 0.0 | 7.11 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 3.63 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.14 Other | | 0.03928 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 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 : 591668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591668 -388.6366 -388.6366 103.79674 70.518865 16.912502 223.95885 -388.6366 0 591700 -388.63723 -388.63723 13.212643 8.2275603 16.213179 15.19719 -388.63723 0 591800 -388.63736 -388.63736 -1.8681342 -2.1451918 -0.90011432 -2.5590966 -388.63736 0 591900 -388.63736 -388.63736 0.43573623 0.21998224 0.7328186 0.35440786 -388.63736 0 592000 -388.63736 -388.63736 -0.26181856 -0.41292036 -0.13438024 -0.23815508 -388.63736 0 592100 -388.63736 -388.63736 0.014186513 0.011817645 0.011944271 0.018797622 -388.63736 0 592200 -388.63736 -388.63736 -0.004586578 -0.0075664111 0.00054526007 -0.006738583 -388.63736 0 592300 -388.63736 -388.63736 -0.002678393 -0.0084504031 0.0062104203 -0.0057951962 -388.63736 0 592400 -388.63736 -388.63736 4.0686748e-06 3.7574972e-06 4.6070879e-06 3.8414393e-06 -388.63736 0 592500 -388.63736 -388.63736 2.1341082e-07 1.95388e-07 2.7390434e-07 1.7094013e-07 -388.63736 0 592600 -388.63736 -388.63736 1.1229107e-08 -3.5761008e-08 -8.9256087e-09 7.8373939e-08 -388.63736 0 592671 -388.63736 -388.63736 -1.1218997e-08 -1.2236208e-08 -1.2364423e-08 -9.0563597e-09 -388.63736 0 Loop time of 0.61016 on 1 procs for 1003 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636597635 -388.637364705 -388.637364705 Force two-norm initial, final = 0.285077 2.60074e-11 Force max component initial, final = 0.267558 1.47773e-11 Final line search alpha, max atom move = 1 1.47773e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50273 | 0.50273 | 0.50273 | 0.0 | 82.39 Neigh | 0.020381 | 0.020381 | 0.020381 | 0.0 | 3.34 Comm | 0.021118 | 0.021118 | 0.021118 | 0.0 | 3.46 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.15 Other | | 0.06478 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592671 -388.63739 -388.63739 36.116226 -0.46553817 -5.3694595 114.18367 -388.63739 0 592700 -388.63747 -388.63747 22.643534 26.45701 29.831962 11.641629 -388.63747 0 592800 -388.6375 -388.6375 0.96502792 0.52858788 -0.28575656 2.6522524 -388.6375 0 592900 -388.6375 -388.6375 0.035641922 -0.050699611 0.041645983 0.11597939 -388.6375 0 593000 -388.6375 -388.6375 0.12474769 0.20956099 -0.013789226 0.17847131 -388.6375 0 593100 -388.6375 -388.6375 -0.027391475 -0.028284391 -0.029222443 -0.024667589 -388.6375 0 593200 -388.6375 -388.6375 -4.7956597e-05 -4.1731137e-05 -5.1274684e-05 -5.086397e-05 -388.6375 0 593217 -388.6375 -388.6375 0.00034922888 0.00033603255 0.00037173111 0.00033992298 -388.6375 0 Loop time of 0.342665 on 1 procs for 546 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 = -388.637388387 -388.637496376 -388.637496376 Force two-norm initial, final = 0.137152 7.91954e-07 Force max component initial, final = 0.136452 4.443e-07 Final line search alpha, max atom move = 1 4.443e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27709 | 0.27709 | 0.27709 | 0.0 | 80.86 Neigh | 0.0169 | 0.0169 | 0.0169 | 0.0 | 4.93 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.68 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.15 Other | | 0.03547 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 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 : 593217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593217 -388.64136 -388.64136 -22.36537 -64.883889 -19.28495 17.072729 -388.64136 0 593300 -388.64159 -388.64159 -15.587888 -13.204168 -25.057765 -8.501731 -388.64159 0 593400 -388.64159 -388.64159 0.23810435 0.29421803 0.25815402 0.16194101 -388.64159 0 593500 -388.64159 -388.64159 0.3102061 0.78887126 0.45056298 -0.30881593 -388.64159 0 593600 -388.64159 -388.64159 0.00044569171 0.0067368382 -0.0049131521 -0.00048661097 -388.64159 0 593700 -388.64159 -388.64159 -0.0033609357 -0.01098329 -0.0083556905 0.0092561734 -388.64159 0 593800 -388.64159 -388.64159 -0.012787713 -0.012511981 -0.012090806 -0.013760353 -388.64159 0 593900 -388.64159 -388.64159 -0.00012121312 -0.00036514207 0.00076341122 -0.0007619085 -388.64159 0 593927 -388.64159 -388.64159 0.0001614634 0.00016139383 0.00017919596 0.00014380041 -388.64159 0 Loop time of 0.436476 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641360874 -388.641592323 -388.641592323 Force two-norm initial, final = 0.0921092 3.43942e-07 Force max component initial, final = 0.0775462 2.14123e-07 Final line search alpha, max atom move = 1 2.14123e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35745 | 0.35745 | 0.35745 | 0.0 | 81.89 Neigh | 0.018626 | 0.018626 | 0.018626 | 0.0 | 4.27 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 3.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.15 Other | | 0.04467 | | | 10.23 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: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 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 : 593927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593927 -388.65481 -388.65481 -216.98321 -369.74683 -32.265487 -248.93731 -388.65481 0 594000 -388.65982 -388.65982 0.40343888 -7.4549025 40.802691 -32.137472 -388.65982 0 594100 -388.66106 -388.66106 -0.53208509 0.51686987 -4.4138222 2.3006971 -388.66106 0 594200 -388.66108 -388.66108 3.0401684 3.6992669 1.7106497 3.7105887 -388.66108 0 594300 -388.66109 -388.66109 0.021042484 -0.09090812 -0.039688611 0.19372418 -388.66109 0 594400 -388.66109 -388.66109 -0.12007069 -0.15086752 -0.084741749 -0.12460282 -388.66109 0 594500 -388.66109 -388.66109 -0.013652947 0.0072507236 -0.033789355 -0.01442021 -388.66109 0 594600 -388.66109 -388.66109 -0.011376669 -0.035796843 0.0045078635 -0.0028410283 -388.66109 0 594700 -388.66109 -388.66109 0.00031067415 0.0017186707 -0.00036850707 -0.00041814115 -388.66109 0 594800 -388.66109 -388.66109 1.9554948e-06 2.4385298e-06 2.4937871e-06 9.3416748e-07 -388.66109 0 594900 -388.66109 -388.66109 -2.0999948e-07 -2.2533512e-07 -2.0825693e-07 -1.964064e-07 -388.66109 0 594948 -388.66109 -388.66109 -3.0512283e-08 -2.6586468e-08 -3.3011474e-08 -3.1938907e-08 -388.66109 0 Loop time of 0.714391 on 1 procs for 1021 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654805315 -388.661086814 -388.661086814 Force two-norm initial, final = 0.543904 6.71985e-11 Force max component initial, final = 0.441826 3.93802e-11 Final line search alpha, max atom move = 1 3.93802e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55732 | 0.55732 | 0.55732 | 0.0 | 78.01 Neigh | 0.056343 | 0.056343 | 0.056343 | 0.0 | 7.89 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 3.65 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.14 Other | | 0.07349 | | | 10.29 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: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14253 Ave neighs/atom = 122.871 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594948 -388.69593 -388.69593 -185.52018 -225.34463 -38.034791 -293.18111 -388.69593 0 595000 -388.69988 -388.69988 7.5607052 -0.16058172 25.923921 -3.0812234 -388.69988 0 595100 -388.70025 -388.70025 -0.98723465 -0.83358377 -1.0655475 -1.0625727 -388.70025 0 595200 -388.70026 -388.70026 1.0990923 1.1769337 0.33371731 1.7866259 -388.70026 0 595300 -388.70027 -388.70027 -0.052806418 -0.081008416 -0.38447817 0.30706733 -388.70027 0 595400 -388.70027 -388.70027 -0.04569716 -0.047359557 -0.046344931 -0.043386993 -388.70027 0 595500 -388.70027 -388.70027 0.035944467 0.020245245 0.031135424 0.056452731 -388.70027 0 595509 -388.70027 -388.70027 0.032280132 0.0070274465 0.093897254 -0.0040843052 -388.70027 0 Loop time of 0.38702 on 1 procs for 561 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69592899 -388.700265415 -388.700265415 Force two-norm initial, final = 0.461913 0.0001241 Force max component initial, final = 0.349894 0.000111957 Final line search alpha, max atom move = 1 0.000111957 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29207 | 0.29207 | 0.29207 | 0.0 | 75.47 Neigh | 0.042553 | 0.042553 | 0.042553 | 0.0 | 11.00 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 3.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.14 Other | | 0.03718 | | | 9.61 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595509 -388.75186 -388.75186 -179.52064 -141.96658 -41.567202 -355.02815 -388.75186 0 595600 -388.7561 -388.7561 -61.473957 -86.743596 -122.70069 25.02242 -388.7561 0 595700 -388.7562 -388.7562 0.50799401 0.66481258 -0.98821564 1.8473851 -388.7562 0 595800 -388.7562 -388.7562 -0.3076208 -0.18928006 -0.38145184 -0.35213049 -388.7562 0 595900 -388.7562 -388.7562 -0.0041208126 -0.0064279332 -0.0036397304 -0.0022947743 -388.7562 0 596000 -388.7562 -388.7562 0.0058203005 0.01334085 -0.0091968714 0.013316923 -388.7562 0 596100 -388.7562 -388.7562 0.00077921193 0.00084016282 0.00081695015 0.00068052283 -388.7562 0 596200 -388.7562 -388.7562 -4.5452291e-06 -2.4869816e-06 -4.31255e-06 -6.8361556e-06 -388.7562 0 596300 -388.7562 -388.7562 3.6592972e-08 5.75184e-08 4.0169394e-08 1.2091123e-08 -388.7562 0 596340 -388.7562 -388.7562 2.5436059e-08 4.5018594e-08 1.0228565e-08 2.1061017e-08 -388.7562 0 Loop time of 0.544805 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.751855832 -388.756204106 -388.756204106 Force two-norm initial, final = 0.484902 7.92675e-11 Force max component initial, final = 0.423406 5.36607e-11 Final line search alpha, max atom move = 1 5.36607e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43434 | 0.43434 | 0.43434 | 0.0 | 79.72 Neigh | 0.035812 | 0.035812 | 0.035812 | 0.0 | 6.57 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 3.53 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.14 Other | | 0.05448 | | | 10.00 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596340 -388.82208 -388.82208 -197.4358 -132.59131 -35.176264 -424.53982 -388.82208 0 596400 -388.82682 -388.82682 -36.087461 -8.2923006 -27.078116 -72.891968 -388.82682 0 596500 -388.827 -388.827 0.84191981 3.0789479 -11.899179 11.345991 -388.827 0 596600 -388.82701 -388.82701 -0.0086722347 0.32658651 -0.18358236 -0.16902085 -388.82701 0 596700 -388.82701 -388.82701 -0.16364653 -0.53742434 0.7714194 -0.72493466 -388.82701 0 596800 -388.82701 -388.82701 0.058611867 -0.21715921 0.16823417 0.22476064 -388.82701 0 596900 -388.82701 -388.82701 0.043613036 0.02666658 0.060392942 0.043779586 -388.82701 0 597000 -388.82701 -388.82701 0.0017196761 -0.0028216842 0.0078285523 0.00015216012 -388.82701 0 597100 -388.82701 -388.82701 0.00064126204 0.00033777219 0.0005506547 0.0010353592 -388.82701 0 597200 -388.82701 -388.82701 1.1001576e-06 1.1117259e-05 -6.712879e-06 -1.1039068e-06 -388.82701 0 597300 -388.82701 -388.82701 -1.9863385e-08 -6.0048083e-08 1.1982725e-08 -1.1524797e-08 -388.82701 0 597400 -388.82701 -388.82701 7.6310285e-10 1.445445e-09 2.9275037e-09 -2.0836402e-09 -388.82701 0 597473 -388.82701 -388.82701 -2.6249195e-09 -2.0985935e-09 -6.421408e-09 6.4524301e-10 -388.82701 0 Loop time of 0.720737 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.822078697 -388.827011209 -388.827011209 Force two-norm initial, final = 0.563808 9.11321e-12 Force max component initial, final = 0.506023 7.64903e-12 Final line search alpha, max atom move = 1 7.64903e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58673 | 0.58673 | 0.58673 | 0.0 | 81.41 Neigh | 0.03411 | 0.03411 | 0.03411 | 0.0 | 4.73 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 3.46 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.15 Other | | 0.07369 | | | 10.22 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 597473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597473 -388.90596 -388.90596 -261.56447 -226.03025 -50.500488 -508.16267 -388.90596 0 597500 -388.9114 -388.9114 -0.35908887 -5.7772865 2.2154495 2.4845704 -388.9114 0 597600 -388.91196 -388.91196 -6.2237735 3.4337557 -17.964884 -4.1401917 -388.91196 0 597700 -388.91199 -388.91199 -0.10526804 -0.27498791 -0.69757394 0.65675774 -388.91199 0 597800 -388.91199 -388.91199 0.15958158 0.1702308 0.19708334 0.11143059 -388.91199 0 597900 -388.91199 -388.91199 -0.083100364 -0.17203033 -0.10091421 0.023643453 -388.91199 0 598000 -388.91199 -388.91199 0.11058046 0.074728677 0.10871281 0.1482999 -388.91199 0 598100 -388.91199 -388.91199 0.065842452 0.035802279 0.05608805 0.10563703 -388.91199 0 598200 -388.91199 -388.91199 -0.0058737792 -0.022812188 0.067195053 -0.062004202 -388.91199 0 598300 -388.91199 -388.91199 -0.010752071 -0.010031369 -0.01875456 -0.0034702852 -388.91199 0 598386 -388.91199 -388.91199 -0.0021260311 -0.0017663149 -0.0022696592 -0.0023421193 -388.91199 0 Loop time of 0.558535 on 1 procs for 913 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.905960363 -388.911992207 -388.911992207 Force two-norm initial, final = 0.701495 4.8117e-06 Force max component initial, final = 0.605373 2.79007e-06 Final line search alpha, max atom move = 1 2.79007e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45662 | 0.45662 | 0.45662 | 0.0 | 81.75 Neigh | 0.024564 | 0.024564 | 0.024564 | 0.0 | 4.40 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 3.47 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.15 Other | | 0.05697 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 598386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598386 -389.00486 -389.00486 -375.61671 -297.23002 -123.652 -705.9681 -389.00486 0 598400 -389.01217 -389.01217 301.1797 266.64039 161.37668 475.52204 -389.01217 0 598500 -389.01449 -389.01449 -2.6407878 -4.9016311 -1.6934171 -1.3273153 -389.01449 0 598600 -389.01461 -389.01461 -2.8924296 -8.6497836 0.049097374 -0.076602533 -389.01461 0 598700 -389.01462 -389.01462 -0.48677992 -0.29562345 -1.3985939 0.23387759 -389.01462 0 598800 -389.01462 -389.01462 0.88133529 0.97589256 0.83843753 0.82967579 -389.01462 0 598900 -389.01462 -389.01462 -0.10001008 -0.11023001 -0.057275866 -0.13252436 -389.01462 0 599000 -389.01462 -389.01462 -5.1985769e-05 -2.0343607e-05 -8.1405832e-06 -0.00012747312 -389.01462 0 599068 -389.01462 -389.01462 -0.00060183677 -0.00058091246 -0.00068501418 -0.00053958365 -389.01462 0 Loop time of 0.496161 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004863096 -389.014619614 -389.014619614 Force two-norm initial, final = 0.960911 1.25271e-06 Force max component initial, final = 0.840517 8.14722e-07 Final line search alpha, max atom move = 1 8.14722e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38462 | 0.38462 | 0.38462 | 0.0 | 77.52 Neigh | 0.041465 | 0.041465 | 0.041465 | 0.0 | 8.36 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 3.68 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.15 Other | | 0.05096 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 599068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599068 -389.12178 -389.12178 -388.99264 -219.96372 -112.8326 -834.18161 -389.12178 0 599100 -389.13041 -389.13041 -9.5856318 30.681882 -40.248223 -19.190555 -389.13041 0 599200 -389.13146 -389.13146 -3.6521894 -13.271596 -13.56213 15.877157 -389.13146 0 599300 -389.13156 -389.13156 1.2923134 1.1059255 1.7485368 1.0224777 -389.13156 0 599400 -389.13156 -389.13156 -1.0656319 -0.96319098 -1.1189871 -1.1147175 -389.13156 0 599500 -389.13156 -389.13156 -0.013897067 -0.3070151 0.35286565 -0.087541749 -389.13156 0 599600 -389.13156 -389.13156 -0.0010483423 -0.00041240983 -0.0055730063 0.0028403893 -389.13156 0 599700 -389.13156 -389.13156 -1.5423416e-07 -7.9407542e-06 8.0312611e-07 6.6749255e-06 -389.13156 0 599800 -389.13156 -389.13156 1.5768722e-07 1.9384334e-07 1.270983e-07 1.5212001e-07 -389.13156 0 599900 -389.13156 -389.13156 3.2261249e-09 5.8921964e-09 1.9723414e-09 1.8138371e-09 -389.13156 0 599996 -389.13156 -389.13156 1.051377e-09 1.2972752e-09 1.0366317e-09 8.2022416e-10 -389.13156 0 Loop time of 0.680084 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121781285 -389.131561435 -389.131561435 Force two-norm initial, final = 1.0752 3.6111e-12 Force max component initial, final = 0.992324 1.54202e-12 Final line search alpha, max atom move = 1 1.54202e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54789 | 0.54789 | 0.54789 | 0.0 | 80.56 Neigh | 0.033901 | 0.033901 | 0.033901 | 0.0 | 4.98 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 3.51 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.14 Other | | 0.07326 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599996 -389.23982 -389.23982 -316.76701 -147.30358 -74.014825 -728.98261 -389.23982 0 600000 -389.24221 -389.24221 -868.42817 -1132.8579 -1271.7473 -200.67931 -389.24221 0 600100 -389.24737 -389.24737 20.482037 10.0646 32.768965 18.612547 -389.24737 0 600200 -389.24744 -389.24744 -0.12562961 -0.094101796 -0.22316554 -0.05962149 -389.24744 0 600300 -389.24744 -389.24744 -0.041175863 -0.15443319 0.073422905 -0.042517302 -389.24744 0 600400 -389.24744 -389.24744 0.0010880212 0.009762226 -0.013714723 0.007216561 -389.24744 0 600500 -389.24744 -389.24744 0.00015968977 9.8554725e-06 0.00034943156 0.00011978227 -389.24744 0 600600 -389.24744 -389.24744 9.8312352e-06 1.032137e-05 9.313821e-06 9.8585144e-06 -389.24744 0 600700 -389.24744 -389.24744 -1.3645234e-08 -2.4136827e-08 -6.4618283e-09 -1.0337045e-08 -389.24744 0 600769 -389.24744 -389.24744 -8.3009265e-11 3.2136575e-10 6.6611416e-10 -1.2365077e-09 -389.24744 0 Loop time of 0.520175 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 = energy tolerance Energy initial, next-to-last, final = -389.239817191 -389.247438769 -389.247438769 Force two-norm initial, final = 0.933137 3.11799e-12 Force max component initial, final = 0.866595 1.47024e-12 Final line search alpha, max atom move = 1 1.47024e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 81.95 Neigh | 0.021472 | 0.021472 | 0.021472 | 0.0 | 4.13 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 3.44 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.14 Other | | 0.05362 | | | 10.31 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 600769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600769 -389.34494 -389.34494 -271.50842 -100.79647 -130.9218 -582.80698 -389.34494 0 600800 -389.35027 -389.35027 -18.110718 -16.26464 -22.0625 -16.005014 -389.35027 0 600900 -389.35056 -389.35056 7.4712129 8.7490668 11.184619 2.4799526 -389.35056 0 601000 -389.35057 -389.35057 0.058862638 0.14304761 0.023463279 0.010077023 -389.35057 0 601100 -389.35057 -389.35057 0.31112063 0.18296833 0.62595084 0.12444273 -389.35057 0 601200 -389.35057 -389.35057 0.018733277 0.013439024 0.023801148 0.018959657 -389.35057 0 601300 -389.35057 -389.35057 -0.0022868537 -0.0031489072 -0.00082678027 -0.0028848736 -389.35057 0 601400 -389.35057 -389.35057 0.00066944895 -0.00063240372 0.0014271688 0.0012135818 -389.35057 0 601500 -389.35057 -389.35057 -7.6487876e-07 -3.1066215e-05 3.4838775e-05 -6.0671967e-06 -389.35057 0 601600 -389.35057 -389.35057 -1.600158e-06 -2.6297946e-06 -3.2919785e-06 1.1212991e-06 -389.35057 0 601700 -389.35057 -389.35057 -1.6411619e-08 -1.3057297e-08 -2.4275677e-08 -1.1901884e-08 -389.35057 0 601769 -389.35057 -389.35057 2.5226348e-09 3.6753998e-09 2.7857119e-09 1.1067927e-09 -389.35057 0 Loop time of 0.60354 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3449371 -389.35057127 -389.35057127 Force two-norm initial, final = 0.764458 7.27376e-12 Force max component initial, final = 0.692492 4.36453e-12 Final line search alpha, max atom move = 1 4.36453e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49225 | 0.49225 | 0.49225 | 0.0 | 81.56 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 5.08 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.40 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.14 Other | | 0.05913 | | | 9.80 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601769 -389.42913 -389.42913 -181.33796 -41.505011 -89.978552 -412.53033 -389.42913 0 601800 -389.43231 -389.43231 46.775827 129.08358 9.3962321 1.8476737 -389.43231 0 601900 -389.43256 -389.43256 -0.0073286923 0.12575443 0.24029867 -0.38803918 -389.43256 0 602000 -389.43256 -389.43256 1.2144723 2.1130927 0.22007346 1.3102509 -389.43256 0 602100 -389.43256 -389.43256 0.38822569 0.096026966 1.0973871 -0.028737016 -389.43256 0 602200 -389.43256 -389.43256 0.17351243 0.14874918 0.14305642 0.22873168 -389.43256 0 602300 -389.43256 -389.43256 0.15765356 0.090968797 0.07680642 0.30518547 -389.43256 0 602400 -389.43256 -389.43256 0.14875139 0.074064626 0.059404657 0.31278489 -389.43256 0 602500 -389.43256 -389.43256 -0.0041330484 -0.029951835 0.035225021 -0.017672331 -389.43256 0 602600 -389.43256 -389.43256 8.9525473e-05 0.00012402514 0.00049737259 -0.00035282131 -389.43256 0 602684 -389.43256 -389.43256 0.00013902344 0.00014324463 0.00011414694 0.00015967875 -389.43256 0 Loop time of 0.556683 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429133674 -389.432556644 -389.432556644 Force two-norm initial, final = 0.543537 2.96384e-07 Force max component initial, final = 0.48997 1.89677e-07 Final line search alpha, max atom move = 1 1.89677e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45624 | 0.45624 | 0.45624 | 0.0 | 81.96 Neigh | 0.026084 | 0.026084 | 0.026084 | 0.0 | 4.69 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.37 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.04 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.14 Other | | 0.0546 | | | 9.81 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: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 602684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602684 -389.4868 -389.4868 -144.8529 -41.103992 -144.20142 -249.25329 -389.4868 0 602700 -389.48828 -389.48828 19.98011 21.295863 25.089035 13.555432 -389.48828 0 602800 -389.48842 -389.48842 0.98210143 0.64048987 1.2510303 1.0547841 -389.48842 0 602900 -389.48842 -389.48842 0.32497728 0.90945568 -0.040961648 0.10643782 -389.48842 0 603000 -389.48842 -389.48842 0.080165997 0.19473357 -0.072050718 0.11781514 -389.48842 0 603100 -389.48842 -389.48842 -0.062592707 0.036932184 -0.20899242 -0.015717884 -389.48842 0 603200 -389.48842 -389.48842 -0.002130145 -0.0034801496 0.00054414175 -0.0034544272 -389.48842 0 603264 -389.48842 -389.48842 -7.7578887e-05 -0.00012515721 -6.3274276e-05 -4.4305171e-05 -389.48842 0 Loop time of 0.380564 on 1 procs for 580 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 = -389.486797405 -389.488422991 -389.488422991 Force two-norm initial, final = 0.374338 2.10084e-07 Force max component initial, final = 0.295959 1.48558e-07 Final line search alpha, max atom move = 1 1.48558e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3074 | 0.3074 | 0.3074 | 0.0 | 80.77 Neigh | 0.020612 | 0.020612 | 0.020612 | 0.0 | 5.42 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 3.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.14 Other | | 0.03877 | | | 10.19 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 603264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603264 -389.51337 -389.51337 -70.115917 40.356041 -71.014661 -179.68913 -389.51337 0 603300 -389.51369 -389.51369 -1.5667447 -0.78326383 -3.4381881 -0.47878219 -389.51369 0 603400 -389.5137 -389.5137 1.2237523 0.26845402 4.1915322 -0.78872931 -389.5137 0 603500 -389.5137 -389.5137 0.53245175 0.46652479 0.13481185 0.9960186 -389.5137 0 603600 -389.5137 -389.5137 0.46645706 0.40574731 1.0632331 -0.069609262 -389.5137 0 603700 -389.5137 -389.5137 -0.37924884 -0.53856727 -0.069815012 -0.52936423 -389.5137 0 603800 -389.5137 -389.5137 -0.026962418 -0.038108756 -0.028334568 -0.014443928 -389.5137 0 603900 -389.5137 -389.5137 -0.036777073 -0.0099671843 -0.035744286 -0.064619749 -389.5137 0 604000 -389.5137 -389.5137 -0.0027811131 -0.0027205281 -0.0020620791 -0.003560732 -389.5137 0 604100 -389.5137 -389.5137 -0.00011330261 -0.00011945709 -2.4918784e-05 -0.00019553196 -389.5137 0 604163 -389.5137 -389.5137 6.7924991e-06 6.4868629e-06 7.9624024e-06 5.9282318e-06 -389.5137 0 Loop time of 0.553101 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513372645 -389.513704004 -389.513704004 Force two-norm initial, final = 0.240281 1.85946e-08 Force max component initial, final = 0.213315 9.45217e-09 Final line search alpha, max atom move = 1 9.45217e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46823 | 0.46823 | 0.46823 | 0.0 | 84.66 Neigh | 0.008316 | 0.008316 | 0.008316 | 0.0 | 1.50 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 3.29 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.15 Other | | 0.05742 | | | 10.38 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 604163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604163 -389.50431 -389.50431 51.070835 85.807512 -5.0092085 72.414202 -389.50431 0 604200 -389.50462 -389.50462 5.6794275 7.4857707 0.2743998 9.2781119 -389.50462 0 604300 -389.50463 -389.50463 0.0026213926 0.051564301 -0.068404619 0.024704496 -389.50463 0 604400 -389.50463 -389.50463 -0.031434942 -0.060062138 -0.11017739 0.075934703 -389.50463 0 604464 -389.50463 -389.50463 -0.0014978814 0.00081571942 -0.0041823035 -0.00112706 -389.50463 0 Loop time of 0.186031 on 1 procs for 301 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 = -389.504305783 -389.504634143 -389.504634143 Force two-norm initial, final = 0.151294 1.21721e-05 Force max component initial, final = 0.101855 4.96505e-06 Final line search alpha, max atom move = 1 4.96505e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15325 | 0.15325 | 0.15325 | 0.0 | 82.38 Neigh | 0.0076497 | 0.0076497 | 0.0076497 | 0.0 | 4.11 Comm | 0.0062315 | 0.0062315 | 0.0062315 | 0.0 | 3.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.14 Other | | 0.01858 | | | 9.99 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: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 604464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604464 -389.46633 -389.46633 76.156079 50.70848 30.738786 147.02097 -389.46633 0 604500 -389.46725 -389.46725 -8.5283289 -16.826574 -1.7759254 -6.982487 -389.46725 0 604600 -389.46727 -389.46727 -1.4849522 -1.5431556 -1.5347048 -1.3769961 -389.46727 0 604700 -389.46727 -389.46727 0.24508769 0.28739924 0.27678618 0.17107764 -389.46727 0 604800 -389.46727 -389.46727 -0.28524424 -0.21492076 -0.4030535 -0.23775846 -389.46727 0 604900 -389.46727 -389.46727 -0.016379965 -0.016608168 -0.014349376 -0.018182351 -389.46727 0 605000 -389.46727 -389.46727 -9.7999185e-05 -0.00013103902 -3.8089957e-05 -0.00012486858 -389.46727 0 605100 -389.46727 -389.46727 9.1406496e-06 0.00014862435 -0.00023542416 0.00011422175 -389.46727 0 605200 -389.46727 -389.46727 -3.1699913e-08 -9.5619209e-08 4.1344901e-08 -4.0825432e-08 -389.46727 0 605300 -389.46727 -389.46727 -2.8046336e-08 -3.2636832e-08 -2.7602329e-08 -2.3899847e-08 -389.46727 0 605400 -389.46727 -389.46727 9.4987003e-10 1.1359814e-08 -7.4996223e-09 -1.0105813e-09 -389.46727 0 605436 -389.46727 -389.46727 1.2325316e-08 1.2133463e-09 1.2785715e-08 2.2976887e-08 -389.46727 0 Loop time of 0.595812 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466325949 -389.467270528 -389.467270528 Force two-norm initial, final = 0.225852 3.32112e-11 Force max component initial, final = 0.174531 2.72761e-11 Final line search alpha, max atom move = 1 2.72761e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50107 | 0.50107 | 0.50107 | 0.0 | 84.10 Neigh | 0.01251 | 0.01251 | 0.01251 | 0.0 | 2.10 Comm | 0.019589 | 0.019589 | 0.019589 | 0.0 | 3.29 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.15 Other | | 0.06155 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605436 -389.40719 -389.40719 137.49615 21.23117 76.339979 314.9173 -389.40719 0 605500 -389.40907 -389.40907 0.18408137 0.9846593 0.28196605 -0.71438126 -389.40907 0 605600 -389.40909 -389.40909 0.89392969 1.8846145 -1.7435633 2.5407379 -389.40909 0 605700 -389.40909 -389.40909 -0.39145418 -0.53326815 -0.9800985 0.3390041 -389.40909 0 605800 -389.40909 -389.40909 -0.0065975668 -0.02156642 0.13398648 -0.13221276 -389.40909 0 605900 -389.40909 -389.40909 -0.010119085 -0.0090436465 -0.0062101943 -0.015103414 -389.40909 0 606000 -389.40909 -389.40909 0.00061938718 0.0021437755 0.00097426146 -0.0012598754 -389.40909 0 606100 -389.40909 -389.40909 4.3214327e-06 2.9566391e-06 4.3600452e-06 5.6476137e-06 -389.40909 0 606200 -389.40909 -389.40909 -4.8285018e-09 -4.8103765e-09 -1.1828218e-08 2.1530887e-09 -389.40909 0 606300 -389.40909 -389.40909 2.101761e-10 -2.0016225e-09 -1.2717179e-09 3.9038687e-09 -389.40909 0 606315 -389.40909 -389.40909 1.8557748e-09 8.5135891e-10 2.2411083e-09 2.4748573e-09 -389.40909 0 Loop time of 0.553098 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407185039 -389.409087289 -389.409087289 Force two-norm initial, final = 0.42016 7.32075e-12 Force max component initial, final = 0.373883 2.93804e-12 Final line search alpha, max atom move = 1 2.93804e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45291 | 0.45291 | 0.45291 | 0.0 | 81.89 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 4.34 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 3.44 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.14 Other | | 0.05619 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 606315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606315 -389.3363 -389.3363 171.48669 0.12209683 100.10386 414.2341 -389.3363 0 606400 -389.33891 -389.33891 -6.7791611 -2.5436362 -8.4133512 -9.3804959 -389.33891 0 606500 -389.33893 -389.33893 -0.2418761 -0.34509068 -0.29510854 -0.085429072 -389.33893 0 606600 -389.33893 -389.33893 -0.31525146 -0.43331799 0.43945972 -0.95189611 -389.33893 0 606700 -389.33893 -389.33893 0.0010454157 0.070651003 0.03998985 -0.10750461 -389.33893 0 606800 -389.33893 -389.33893 0.041078221 0.041362694 0.04457071 0.037301259 -389.33893 0 606900 -389.33893 -389.33893 0.0016807277 -0.013839209 -0.0016857998 0.020567192 -389.33893 0 606974 -389.33893 -389.33893 -0.00092434001 0.0025834493 0.004753335 -0.010109804 -389.33893 0 Loop time of 0.409757 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 = -389.336304703 -389.338933671 -389.338933671 Force two-norm initial, final = 0.540285 2.12206e-05 Force max component initial, final = 0.49189 1.20038e-05 Final line search alpha, max atom move = 1 1.20038e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33401 | 0.33401 | 0.33401 | 0.0 | 81.51 Neigh | 0.019893 | 0.019893 | 0.019893 | 0.0 | 4.85 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 3.45 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.14 Other | | 0.04101 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 606974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606974 -389.26352 -389.26352 166.83675 -20.078025 92.111311 428.47695 -389.26352 0 607000 -389.26586 -389.26586 -9.8034357 -14.352826 -9.845839 -5.2116424 -389.26586 0 607100 -389.26608 -389.26608 -1.3751906 -5.77831 0.18504623 1.4676919 -389.26608 0 607200 -389.26608 -389.26608 1.1353711 3.4551328 0.4491642 -0.49818378 -389.26608 0 607300 -389.26609 -389.26609 -0.04569809 -0.095866933 -0.00053348035 -0.040693856 -389.26609 0 607400 -389.26609 -389.26609 0.027770327 -0.088281935 0.066854916 0.104738 -389.26609 0 607500 -389.26609 -389.26609 0.0018973277 0.0015882414 0.0021796792 0.0019240625 -389.26609 0 607600 -389.26609 -389.26609 0.00034661893 0.00035508448 0.00027492667 0.00040984564 -389.26609 0 607605 -389.26609 -389.26609 -0.00013374117 0.00021161179 -0.00071159879 9.8763483e-05 -389.26609 0 Loop time of 0.387244 on 1 procs for 631 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263524756 -389.266087953 -389.266087953 Force two-norm initial, final = 0.552457 9.40443e-07 Force max component initial, final = 0.50893 8.45438e-07 Final line search alpha, max atom move = 1 8.45438e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31207 | 0.31207 | 0.31207 | 0.0 | 80.59 Neigh | 0.023886 | 0.023886 | 0.023886 | 0.0 | 6.17 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.45 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.03725 | | | 9.62 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 78 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 : 607605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607605 -389.19562 -389.19562 152.6913 -10.150549 75.980307 392.24415 -389.19562 0 607700 -389.19768 -389.19768 13.189122 19.12829 8.9851271 11.453949 -389.19768 0 607800 -389.19769 -389.19769 -0.24961112 -0.63975388 0.7153469 -0.82442639 -389.19769 0 607900 -389.19769 -389.19769 0.09800833 0.025020863 0.16641033 0.1025938 -389.19769 0 607973 -389.19769 -389.19769 -0.001910793 -0.014179006 -0.0080470752 0.016493702 -389.19769 0 Loop time of 0.261618 on 1 procs for 368 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 = -389.195622943 -389.197686743 -389.197686743 Force two-norm initial, final = 0.501682 2.82455e-05 Force max component initial, final = 0.466012 1.95935e-05 Final line search alpha, max atom move = 1 1.95935e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21152 | 0.21152 | 0.21152 | 0.0 | 80.85 Neigh | 0.013446 | 0.013446 | 0.013446 | 0.0 | 5.14 Comm | 0.0090795 | 0.0090795 | 0.0090795 | 0.0 | 3.47 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.15 Other | | 0.02712 | | | 10.37 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607973 -389.13784 -389.13784 141.98667 26.710846 57.37867 341.8705 -389.13784 0 608000 -389.13926 -389.13926 -8.8152927 -4.257864 -6.5185906 -15.669424 -389.13926 0 608100 -389.13937 -389.13937 2.6521091 2.5523592 1.9220584 3.4819098 -389.13937 0 608200 -389.13938 -389.13938 -0.10055101 -0.22422007 -0.10488168 0.027448736 -389.13938 0 608300 -389.13938 -389.13938 -0.11014207 -0.10130223 -0.067255742 -0.16186823 -389.13938 0 608400 -389.13938 -389.13938 -0.029687401 0.22312905 -0.094620921 -0.21757034 -389.13938 0 608500 -389.13938 -389.13938 -0.017109844 -0.015175916 0.0026385538 -0.038792169 -389.13938 0 608600 -389.13938 -389.13938 -0.0025988697 -0.0025469417 -0.002850692 -0.0023989752 -389.13938 0 608700 -389.13938 -389.13938 0.0010667664 0.00095523563 0.0011235068 0.0011215567 -389.13938 0 608800 -389.13938 -389.13938 9.1497512e-06 1.0080581e-05 1.0026565e-05 7.3421076e-06 -389.13938 0 608900 -389.13938 -389.13938 -7.5145836e-09 -1.9204689e-08 7.0942735e-08 -7.4281796e-08 -389.13938 0 608994 -389.13938 -389.13938 2.4322281e-09 6.9612652e-09 -3.0275711e-10 6.3817639e-10 -389.13938 0 Loop time of 0.695861 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137842848 -389.139377294 -389.139377294 Force two-norm initial, final = 0.435008 8.6787e-12 Force max component initial, final = 0.406262 8.27424e-12 Final line search alpha, max atom move = 1 8.27424e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56839 | 0.56839 | 0.56839 | 0.0 | 81.68 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 4.38 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 3.41 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.16 Other | | 0.07196 | | | 10.34 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 80 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 : 608994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608994 -389.09365 -389.09365 93.670195 -21.635161 25.310133 277.33561 -389.09365 0 609000 -389.09429 -389.09429 49.047758 52.958121 53.828446 40.356708 -389.09429 0 609100 -389.09458 -389.09458 1.1078814 1.0005926 1.824373 0.49867866 -389.09458 0 609200 -389.09458 -389.09458 -0.41140895 -0.35859446 -0.43848132 -0.43715107 -389.09458 0 609300 -389.09458 -389.09458 0.05902302 0.03070873 0.099604457 0.046755872 -389.09458 0 609400 -389.09458 -389.09458 -0.20684067 -0.21826189 -0.21882049 -0.18343962 -389.09458 0 609500 -389.09458 -389.09458 -1.8349078e-05 0.0050646857 -0.0018496246 -0.0032701083 -389.09458 0 609600 -389.09458 -389.09458 -6.0776419e-05 -7.0201943e-05 -5.9731257e-05 -5.2396057e-05 -389.09458 0 609657 -389.09458 -389.09458 -1.2891345e-05 -1.2981752e-05 -1.1957646e-05 -1.3734636e-05 -389.09458 0 Loop time of 0.417257 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093645286 -389.094579329 -389.094579329 Force two-norm initial, final = 0.347651 3.08313e-08 Force max component initial, final = 0.329648 1.63234e-08 Final line search alpha, max atom move = 1 1.63234e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34425 | 0.34425 | 0.34425 | 0.0 | 82.50 Neigh | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.98 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 3.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.15 Other | | 0.04163 | | | 9.98 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 44 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 : 609657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609657 -389.05978 -389.05978 83.677678 5.0949476 5.4618596 240.47623 -389.05978 0 609700 -389.06039 -389.06039 16.282411 9.9363656 10.680998 28.229868 -389.06039 0 609800 -389.06042 -389.06042 0.0036173573 0.048173325 -0.0059482008 -0.031373052 -389.06042 0 609900 -389.06043 -389.06043 0.33711626 0.43453129 0.32224136 0.25457613 -389.06043 0 610000 -389.06043 -389.06043 -0.025623232 -0.024926454 -0.037345627 -0.014597614 -389.06043 0 610052 -389.06043 -389.06043 0.00020270861 -5.0447762e-05 0.00047273292 0.00018584067 -389.06043 0 Loop time of 0.279533 on 1 procs for 395 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 = -389.059783413 -389.060425149 -389.060425149 Force two-norm initial, final = 0.297211 7.92798e-07 Force max component initial, final = 0.285882 5.6213e-07 Final line search alpha, max atom move = 1 5.6213e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2154 | 0.2154 | 0.2154 | 0.0 | 77.06 Neigh | 0.02648 | 0.02648 | 0.02648 | 0.0 | 9.47 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 3.62 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.14 Other | | 0.0271 | | | 9.69 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 610052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610052 -389.03855 -389.03855 148.1492 177.38077 17.521926 249.54489 -389.03855 0 610100 -389.03911 -389.03911 24.105683 5.3608953 7.419258 59.536897 -389.03911 0 610200 -389.03918 -389.03918 -1.0022298 -5.4768711 0.14643378 2.323748 -389.03918 0 610300 -389.03918 -389.03918 -0.036606138 -0.12984052 0.052927142 -0.032905039 -389.03918 0 610400 -389.03918 -389.03918 -0.090790388 -0.24608552 0.013445467 -0.039731114 -389.03918 0 610500 -389.03918 -389.03918 0.00067577701 0.002002846 0.00046799799 -0.00044351295 -389.03918 0 610600 -389.03918 -389.03918 0.00026794568 -0.00051472436 0.0019726624 -0.00065410097 -389.03918 0 610700 -389.03918 -389.03918 2.0594741e-05 1.7768098e-05 3.2615868e-05 1.1400258e-05 -389.03918 0 610800 -389.03918 -389.03918 1.7370729e-07 5.2182627e-06 -6.8256721e-06 2.1285313e-06 -389.03918 0 610900 -389.03918 -389.03918 -7.6806584e-10 4.5874839e-10 3.0633326e-09 -5.8262785e-09 -389.03918 0 610990 -389.03918 -389.03918 4.9933863e-09 8.7186452e-09 -3.3063538e-09 9.5678674e-09 -389.03918 0 Loop time of 0.61787 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038550416 -389.039176959 -389.039176959 Force two-norm initial, final = 0.371375 1.72795e-11 Force max component initial, final = 0.296706 1.13764e-11 Final line search alpha, max atom move = 1 1.13764e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50827 | 0.50827 | 0.50827 | 0.0 | 82.26 Neigh | 0.02308 | 0.02308 | 0.02308 | 0.0 | 3.74 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 3.43 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.16 Other | | 0.06423 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610990 -389.03126 -389.03126 79.981512 60.391986 8.6464129 170.90614 -389.03126 0 611000 -389.03135 -389.03135 50.480224 54.803663 73.69698 22.940028 -389.03135 0 611100 -389.03146 -389.03146 2.5171215 -5.5647602 6.4243809 6.6917438 -389.03146 0 611200 -389.03146 -389.03146 -0.13368034 -0.5148194 0.54383342 -0.43005505 -389.03146 0 611300 -389.03146 -389.03146 -0.12825038 -0.22400386 -0.38494323 0.22419595 -389.03146 0 611400 -389.03146 -389.03146 -0.13445217 -0.12388646 -0.1538018 -0.12566826 -389.03146 0 611500 -389.03146 -389.03146 -0.0074606997 -0.008107132 -0.0067347054 -0.0075402618 -389.03146 0 611600 -389.03146 -389.03146 2.7550798e-08 2.8395661e-08 3.7776414e-08 1.6480319e-08 -389.03146 0 611700 -389.03146 -389.03146 1.7134541e-07 9.942805e-08 7.23191e-08 3.4228909e-07 -389.03146 0 611739 -389.03146 -389.03146 2.329585e-09 -7.5263892e-09 1.7032853e-09 1.2811859e-08 -389.03146 0 Loop time of 0.476339 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031258155 -389.031463865 -389.031463865 Force two-norm initial, final = 0.21781 2.10347e-11 Force max component initial, final = 0.203254 1.52361e-11 Final line search alpha, max atom move = 1 1.52361e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39385 | 0.39385 | 0.39385 | 0.0 | 82.68 Neigh | 0.014793 | 0.014793 | 0.014793 | 0.0 | 3.11 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 3.42 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.15 Other | | 0.05055 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611739 -389.0343 -389.0343 -23.058552 -127.6507 -6.9051046 65.380146 -389.0343 0 611800 -389.03438 -389.03438 0.3342181 0.36646528 -0.090498783 0.72668782 -389.03438 0 611900 -389.03438 -389.03438 0.32150705 0.073716864 0.3010621 0.58974219 -389.03438 0 612000 -389.03438 -389.03438 0.98047685 1.1434637 1.1797054 0.6182615 -389.03438 0 612100 -389.03438 -389.03438 -0.099506336 0.00056920224 -0.18138005 -0.11770816 -389.03438 0 612200 -389.03438 -389.03438 0.022280887 0.041920204 0.015272044 0.0096504128 -389.03438 0 612300 -389.03438 -389.03438 9.7010961e-05 -0.00030717629 0.0020784282 -0.001480219 -389.03438 0 612400 -389.03438 -389.03438 2.3783756e-06 -1.0448286e-06 3.7859418e-06 4.3940136e-06 -389.03438 0 612500 -389.03438 -389.03438 -1.4811718e-07 2.2694699e-06 1.2142263e-06 -3.9280478e-06 -389.03438 0 612600 -389.03438 -389.03438 -3.040741e-09 7.0013495e-09 -1.3522282e-08 -2.6012902e-09 -389.03438 0 612673 -389.03438 -389.03438 1.6803802e-08 1.6118618e-08 6.7898613e-09 2.7502926e-08 -389.03438 0 Loop time of 0.562031 on 1 procs for 934 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034299543 -389.034377656 -389.034377656 Force two-norm initial, final = 0.173258 3.925e-11 Force max component initial, final = 0.151832 3.27079e-11 Final line search alpha, max atom move = 1 3.27079e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4775 | 0.4775 | 0.4775 | 0.0 | 84.96 Neigh | 0.0045927 | 0.0045927 | 0.0045927 | 0.0 | 0.82 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 3.32 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.16 Other | | 0.06021 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 612673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612673 -389.05109 -389.05109 -11.738779 -90.01407 5.2929292 49.504804 -389.05109 0 612700 -389.05124 -389.05124 -1.7270671 1.651539 -4.6363438 -2.1963965 -389.05124 0 612800 -389.05124 -389.05124 -1.2538093 0.55634277 -1.2720733 -3.0456974 -389.05124 0 612900 -389.05124 -389.05124 -0.60264879 -0.21432011 -0.15474986 -1.4388764 -389.05124 0 613000 -389.05124 -389.05124 -0.37334519 -0.56138406 0.12328277 -0.68193427 -389.05124 0 613100 -389.05124 -389.05124 0.091554245 0.0012664281 0.27614254 -0.0027462294 -389.05124 0 613200 -389.05124 -389.05124 0.048436296 0.059702993 0.048076392 0.037529502 -389.05124 0 613300 -389.05124 -389.05124 0.0017263752 0.0031224998 0.002597043 -0.0005404172 -389.05124 0 613400 -389.05124 -389.05124 -0.0028026685 -0.0024137235 -0.0032818397 -0.0027124424 -389.05124 0 613500 -389.05124 -389.05124 -4.9337648e-05 -6.7986226e-05 -3.5391067e-05 -4.4635652e-05 -389.05124 0 613600 -389.05124 -389.05124 -4.5197016e-08 -1.0420224e-07 -1.418445e-08 -1.7204356e-08 -389.05124 0 613634 -389.05124 -389.05124 -1.4838732e-08 -1.8819657e-08 1.2397042e-09 -2.6936243e-08 -389.05124 0 Loop time of 0.635402 on 1 procs for 961 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 = -389.051085443 -389.051243423 -389.051243423 Force two-norm initial, final = 0.132295 9.22122e-11 Force max component initial, final = 0.107064 3.20346e-11 Final line search alpha, max atom move = 1 3.20346e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54132 | 0.54132 | 0.54132 | 0.0 | 85.19 Neigh | 0.0048034 | 0.0048034 | 0.0048034 | 0.0 | 0.76 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 3.22 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.16 Other | | 0.06763 | | | 10.64 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 613634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613634 -389.07974 -389.07974 14.802272 60.529662 7.2640827 -23.386929 -389.07974 0 613700 -389.07995 -389.07995 0.24809475 0.10947307 0.22472789 0.41008329 -389.07995 0 613800 -389.07995 -389.07995 0.028431641 0.012058071 0.069970373 0.0032664783 -389.07995 0 613900 -389.07995 -389.07995 0.0025091253 -0.0058573207 0.0035690245 0.0098156721 -389.07995 0 614000 -389.07995 -389.07995 -0.00051370613 -0.0018876645 0.00079320732 -0.00044666125 -389.07995 0 614100 -389.07995 -389.07995 0.00010535478 8.674567e-05 0.00012474797 0.00010457069 -389.07995 0 614130 -389.07995 -389.07995 1.1404322e-07 1.4217286e-06 -1.1801195e-06 1.0052051e-07 -389.07995 0 Loop time of 0.342493 on 1 procs for 496 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079738197 -389.079945373 -389.079945373 Force two-norm initial, final = 0.0974808 6.44175e-09 Force max component initial, final = 0.0719938 1.69096e-09 Final line search alpha, max atom move = 1 1.69096e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2875 | 0.2875 | 0.2875 | 0.0 | 83.94 Neigh | 0.0049551 | 0.0049551 | 0.0049551 | 0.0 | 1.45 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 3.37 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.15 Other | | 0.03789 | | | 11.06 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: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614130 -389.11771 -389.11771 -103.685 -43.943528 -45.554718 -221.55676 -389.11771 0 614200 -389.1185 -389.1185 4.6200215 6.3682176 2.9901016 4.5017453 -389.1185 0 614300 -389.1185 -389.1185 -0.25454343 0.17232238 -0.46645724 -0.46949543 -389.1185 0 614400 -389.1185 -389.1185 0.025613252 0.06940466 0.017843966 -0.010408872 -389.1185 0 614446 -389.1185 -389.1185 0.018868369 0.0027358692 0.025939561 0.027929676 -389.1185 0 Loop time of 0.319578 on 1 procs for 316 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 = -389.11771265 -389.118504135 -389.118504135 Force two-norm initial, final = 0.290133 6.15265e-05 Force max component initial, final = 0.263522 3.322e-05 Final line search alpha, max atom move = 1 3.322e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26304 | 0.26304 | 0.26304 | 0.0 | 82.31 Neigh | 0.025457 | 0.025457 | 0.025457 | 0.0 | 7.97 Comm | 0.0081649 | 0.0081649 | 0.0081649 | 0.0 | 2.55 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.10 Other | | 0.02254 | | | 7.05 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614446 -389.16702 -389.16702 -132.69504 -65.719862 -64.051014 -268.31424 -389.16702 0 614500 -389.16823 -389.16823 -4.1203532 -0.96476309 -7.3894005 -4.006896 -389.16823 0 614600 -389.16825 -389.16825 0.16076159 0.22588522 0.0042612908 0.25213826 -389.16825 0 614700 -389.16826 -389.16826 -0.29025506 -0.31815874 -0.30848125 -0.2441252 -389.16826 0 614800 -389.16826 -389.16826 0.0050737497 0.011081668 0.004661841 -0.00052226034 -389.16826 0 614900 -389.16826 -389.16826 0.00034963393 0.00082726519 -0.00030539861 0.00052703521 -389.16826 0 615000 -389.16826 -389.16826 2.334972e-06 1.0237861e-05 -3.5803478e-06 3.4740259e-07 -389.16826 0 615008 -389.16826 -389.16826 0.00043884465 0.00042129477 0.00047898723 0.00041625196 -389.16826 0 Loop time of 0.381656 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16702328 -389.16825521 -389.16825521 Force two-norm initial, final = 0.357913 9.07956e-07 Force max component initial, final = 0.319085 5.69492e-07 Final line search alpha, max atom move = 1 5.69492e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31114 | 0.31114 | 0.31114 | 0.0 | 81.52 Neigh | 0.016559 | 0.016559 | 0.016559 | 0.0 | 4.34 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 3.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.14 Other | | 0.04004 | | | 10.49 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 615008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615008 -389.223 -389.223 -134.06323 -41.452355 -74.320576 -286.41676 -389.223 0 615100 -389.22452 -389.22452 7.2157551 8.0944453 5.872449 7.680371 -389.22452 0 615200 -389.22453 -389.22453 -0.30757765 -0.085220441 -0.40559158 -0.43192093 -389.22453 0 615300 -389.22453 -389.22453 -0.3399786 -0.18894032 -0.49053502 -0.34046046 -389.22453 0 615400 -389.22453 -389.22453 -0.00037214707 -0.05368088 0.048853942 0.0037104972 -389.22453 0 615500 -389.22453 -389.22453 -0.00028338388 0.0017040403 -0.00084220776 -0.0017119842 -389.22453 0 615600 -389.22453 -389.22453 -0.00021725775 -0.00017192171 -0.00029267338 -0.00018717816 -389.22453 0 615700 -389.22453 -389.22453 -1.5062094e-06 -8.6345719e-06 6.8311198e-07 3.4328317e-06 -389.22453 0 615800 -389.22453 -389.22453 6.1013455e-08 7.4362109e-08 5.8206353e-08 5.0471902e-08 -389.22453 0 615900 -389.22453 -389.22453 5.8689688e-09 2.8708408e-08 1.1604875e-08 -2.2706377e-08 -389.22453 0 615926 -389.22453 -389.22453 -2.8818456e-08 -3.0014011e-08 -3.7826262e-08 -1.8615095e-08 -389.22453 0 Loop time of 0.82019 on 1 procs for 918 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 = -389.222999364 -389.22453365 -389.22453365 Force two-norm initial, final = 0.379988 6.19042e-11 Force max component initial, final = 0.340547 4.4966e-11 Final line search alpha, max atom move = 1 4.4966e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.647 | 0.647 | 0.647 | 0.0 | 78.88 Neigh | 0.0094409 | 0.0094409 | 0.0094409 | 0.0 | 1.15 Comm | 0.042766 | 0.042766 | 0.042766 | 0.0 | 5.21 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.10 Other | | 0.12 | | | 14.63 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 615926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615926 -389.28091 -389.28091 -233.23352 -101.15138 -88.374351 -510.17484 -389.28091 0 616000 -389.28419 -389.28419 -0.7782057 -0.61212623 0.57445009 -2.296941 -389.28419 0 616100 -389.2843 -389.2843 -2.2406794 5.4364347 -0.46935686 -11.689116 -389.2843 0 616200 -389.2843 -389.2843 -0.026428558 0.25799798 -0.021558196 -0.31572546 -389.2843 0 616300 -389.2843 -389.2843 0.016317161 -0.040702605 0.026673337 0.062980751 -389.2843 0 616345 -389.2843 -389.2843 -0.0022685981 -0.0035829327 -0.00069585909 -0.0025270026 -389.2843 0 Loop time of 0.292212 on 1 procs for 419 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280908794 -389.284299371 -389.284299371 Force two-norm initial, final = 0.647947 5.73041e-06 Force max component initial, final = 0.606475 4.25733e-06 Final line search alpha, max atom move = 1 4.25733e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22972 | 0.22972 | 0.22972 | 0.0 | 78.61 Neigh | 0.024229 | 0.024229 | 0.024229 | 0.0 | 8.29 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 3.48 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.14 Other | | 0.02762 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 616345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616345 -389.34183 -389.34183 -226.60064 -91.157216 -88.469849 -500.17487 -389.34183 0 616400 -389.3448 -389.3448 -0.82621133 0.79573833 2.1799251 -5.4542974 -389.3448 0 616500 -389.34495 -389.34495 -0.19765826 -0.061187781 -0.32131703 -0.21046997 -389.34495 0 616600 -389.34495 -389.34495 0.45917905 0.60561312 0.89507671 -0.12315268 -389.34495 0 616700 -389.34495 -389.34495 0.044440783 -0.050213348 -0.27283027 0.45636597 -389.34495 0 616800 -389.34495 -389.34495 -0.01404856 -0.04348181 -0.01446175 0.015797879 -389.34495 0 616900 -389.34495 -389.34495 0.00019272806 0.00039298866 -0.0013163123 0.0015015078 -389.34495 0 616959 -389.34495 -389.34495 -4.7383616e-05 -0.00019334472 -1.7121975e-05 6.831585e-05 -389.34495 0 Loop time of 0.400417 on 1 procs for 614 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 = -389.341834527 -389.34495234 -389.34495234 Force two-norm initial, final = 0.635017 4.0883e-07 Force max component initial, final = 0.59434 2.29646e-07 Final line search alpha, max atom move = 1 2.29646e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32757 | 0.32757 | 0.32757 | 0.0 | 81.81 Neigh | 0.020499 | 0.020499 | 0.020499 | 0.0 | 5.12 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 3.35 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.14 Other | | 0.03829 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616959 -389.39388 -389.39388 -157.95221 -67.684924 -63.321234 -342.85048 -389.39388 0 617000 -389.39553 -389.39553 -7.6699131 -2.8050633 -3.2856062 -16.91907 -389.39553 0 617100 -389.39565 -389.39565 2.7915213 2.8293276 2.8340224 2.711214 -389.39565 0 617200 -389.39566 -389.39566 0.16102817 1.6399419 -2.0744824 0.91762501 -389.39566 0 617300 -389.39566 -389.39566 0.0043161195 0.0045630992 0.0039046949 0.0044805644 -389.39566 0 617400 -389.39566 -389.39566 -7.6370217e-08 1.5096375e-07 9.208292e-08 -4.7215732e-07 -389.39566 0 617500 -389.39566 -389.39566 -8.2676042e-08 -3.2648631e-08 -2.6375917e-08 -1.8900358e-07 -389.39566 0 617600 -389.39566 -389.39566 -6.670701e-10 -2.1888206e-10 -1.2370937e-09 -5.4523459e-10 -389.39566 0 617602 -389.39566 -389.39566 -2.0566384e-08 -3.6938428e-08 -4.7005258e-09 -2.0060197e-08 -389.39566 0 Loop time of 0.504655 on 1 procs for 643 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393877328 -389.39565584 -389.39565584 Force two-norm initial, final = 0.442667 5.0763e-11 Force max component initial, final = 0.407251 4.38636e-11 Final line search alpha, max atom move = 1 4.38636e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39834 | 0.39834 | 0.39834 | 0.0 | 78.93 Neigh | 0.040797 | 0.040797 | 0.040797 | 0.0 | 8.08 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 3.48 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.12 Other | | 0.04723 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 128 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617602 -389.42636 -389.42636 -68.961193 -50.956928 -13.315145 -142.61151 -389.42636 0 617700 -389.42696 -389.42696 -0.20202852 -0.25593734 1.5091072 -1.8592554 -389.42696 0 617800 -389.42697 -389.42697 0.34773404 0.67660321 0.24983383 0.11676508 -389.42697 0 617900 -389.42697 -389.42697 0.10346552 -0.096724069 0.2722996 0.13482104 -389.42697 0 618000 -389.42697 -389.42697 0.0011082958 0.011531111 0.0039366105 -0.012142834 -389.42697 0 618100 -389.42697 -389.42697 0.0015036266 0.00093511594 0.0018431713 0.0017325925 -389.42697 0 618200 -389.42697 -389.42697 5.4923667e-07 8.9966681e-07 -1.8945399e-06 2.6425831e-06 -389.42697 0 618300 -389.42697 -389.42697 8.7922033e-09 -1.2819625e-07 -1.9629382e-08 1.7420224e-07 -389.42697 0 618374 -389.42697 -389.42697 4.7938259e-08 2.5883471e-08 4.1128091e-08 7.6803214e-08 -389.42697 0 Loop time of 0.503935 on 1 procs for 772 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 = -389.426363137 -389.426965096 -389.426965096 Force two-norm initial, final = 0.199713 1.08163e-10 Force max component initial, final = 0.169359 9.12108e-11 Final line search alpha, max atom move = 1 9.12108e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4187 | 0.4187 | 0.4187 | 0.0 | 83.09 Neigh | 0.011721 | 0.011721 | 0.011721 | 0.0 | 2.33 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.48 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.15 Other | | 0.05513 | | | 10.94 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 618374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618374 -389.43343 -389.43343 -25.469292 -49.078329 27.972943 -55.302492 -389.43343 0 618400 -389.4335 -389.4335 -2.7730402 -0.65861513 -1.9221551 -5.7383503 -389.4335 0 618500 -389.43352 -389.43352 0.12831383 0.15679343 0.13137169 0.096776358 -389.43352 0 618600 -389.43352 -389.43352 0.0059753475 0.022776818 0.0016142153 -0.0064649906 -389.43352 0 618700 -389.43352 -389.43352 0.0038288218 0.0058252194 0.0014104359 0.0042508101 -389.43352 0 618800 -389.43352 -389.43352 -9.8724699e-06 0.0037572984 0.00043195176 -0.0042188676 -389.43352 0 618900 -389.43352 -389.43352 0.0034329462 0.0043245164 -0.0025320123 0.0085063343 -389.43352 0 619000 -389.43352 -389.43352 0.00015551417 -0.00095594371 0.00019093023 0.001231556 -389.43352 0 619100 -389.43352 -389.43352 0.0017211233 0.0021037367 0.0020021542 0.001057479 -389.43352 0 619159 -389.43352 -389.43352 -1.1341356e-07 3.0050978e-05 -1.3121156e-05 -1.7270063e-05 -389.43352 0 Loop time of 0.51496 on 1 procs for 785 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433426833 -389.433515596 -389.433515596 Force two-norm initial, final = 0.0974153 5.68008e-08 Force max component initial, final = 0.0656675 3.56817e-08 Final line search alpha, max atom move = 1 3.56817e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43173 | 0.43173 | 0.43173 | 0.0 | 83.84 Neigh | 0.010094 | 0.010094 | 0.010094 | 0.0 | 1.96 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.21 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.13 Other | | 0.05579 | | | 10.83 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: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 Neighbor list builds = 29 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 : 619159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619159 -389.4134 -389.4134 51.19608 26.310182 88.420027 38.85803 -389.4134 0 619200 -389.41379 -389.41379 -0.49683866 -0.041142982 -0.75586489 -0.6935081 -389.41379 0 619300 -389.41379 -389.41379 0.15375443 -0.018920791 0.069455682 0.41072841 -389.41379 0 619400 -389.41379 -389.41379 0.10820593 0.099395247 0.088528295 0.13669424 -389.41379 0 619500 -389.41379 -389.41379 0.057745911 0.053253217 0.056642866 0.063341652 -389.41379 0 619528 -389.41379 -389.41379 0.0035734816 -0.018503084 0.0026510064 0.026572523 -389.41379 0 Loop time of 0.254676 on 1 procs for 369 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 = -389.413401209 -389.413793608 -389.413793608 Force two-norm initial, final = 0.144071 3.87293e-05 Force max component initial, final = 0.104984 3.15531e-05 Final line search alpha, max atom move = 1 3.15531e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21267 | 0.21267 | 0.21267 | 0.0 | 83.51 Neigh | 0.0049794 | 0.0049794 | 0.0049794 | 0.0 | 1.96 Comm | 0.0082693 | 0.0082693 | 0.0082693 | 0.0 | 3.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.14 Other | | 0.02833 | | | 11.13 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 619528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619528 -389.3629 -389.3629 166.12487 118.09845 106.74166 273.53449 -389.3629 0 619600 -389.36487 -389.36487 0.8389071 -5.6658955 6.4539578 1.728659 -389.36487 0 619700 -389.36488 -389.36488 0.34961123 0.33234095 0.20732347 0.50916926 -389.36488 0 619800 -389.36488 -389.36488 0.064061305 0.1085062 0.11094412 -0.027266398 -389.36488 0 619900 -389.36488 -389.36488 0.004066042 -0.029461805 0.013839507 0.027820425 -389.36488 0 620000 -389.36488 -389.36488 -0.00029927246 5.0402616e-05 -0.00022852246 -0.00071969753 -389.36488 0 620100 -389.36488 -389.36488 0.0006819371 0.001334465 0.00058183449 0.00012951175 -389.36488 0 620200 -389.36488 -389.36488 3.1603595e-06 2.6197656e-06 3.6064779e-06 3.2548351e-06 -389.36488 0 620235 -389.36488 -389.36488 -8.2885979e-09 -1.2360337e-07 7.9816221e-08 1.8921352e-08 -389.36488 0 Loop time of 0.472042 on 1 procs for 707 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362895056 -389.364880471 -389.364880471 Force two-norm initial, final = 0.415866 1.01452e-09 Force max component initial, final = 0.324799 2.29935e-10 Final line search alpha, max atom move = 1 2.29935e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38755 | 0.38755 | 0.38755 | 0.0 | 82.10 Neigh | 0.018871 | 0.018871 | 0.018871 | 0.0 | 4.00 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 3.48 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.14 Other | | 0.04842 | | | 10.26 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 620235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620235 -389.28434 -389.28434 240.71923 137.0815 89.519181 495.55701 -389.28434 0 620300 -389.28836 -389.28836 1.6454782 -0.64215411 1.0822102 4.4963784 -389.28836 0 620400 -389.28841 -389.28841 2.9585142 13.273284 -3.9771869 -0.4205544 -389.28841 0 620500 -389.28841 -389.28841 0.005083123 -0.036954417 0.032839195 0.019364591 -389.28841 0 620600 -389.28841 -389.28841 1.3655154e-05 0.0043391983 -0.0048863685 0.00058813564 -389.28841 0 620670 -389.28841 -389.28841 -0.001456567 -0.0016413657 -0.0014838286 -0.0012445068 -389.28841 0 Loop time of 0.290335 on 1 procs for 435 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 = -389.284343825 -389.288412046 -389.288412046 Force two-norm initial, final = 0.66816 3.07542e-06 Force max component initial, final = 0.588549 1.95015e-06 Final line search alpha, max atom move = 1 1.95015e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22406 | 0.22406 | 0.22406 | 0.0 | 77.17 Neigh | 0.026422 | 0.026422 | 0.026422 | 0.0 | 9.10 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 4.21 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.15 Other | | 0.02714 | | | 9.35 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 620670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620670 -389.18475 -389.18475 328.76149 168.63151 134.37555 683.27742 -389.18475 0 620700 -389.1908 -389.1908 46.321419 -31.378494 109.00771 61.335037 -389.1908 0 620800 -389.19113 -389.19113 4.2760831 3.2505484 7.064679 2.5130218 -389.19113 0 620900 -389.19114 -389.19114 -3.6808953 -5.4020951 -3.2917571 -2.3488338 -389.19114 0 621000 -389.19114 -389.19114 0.15513691 0.20065126 0.98914501 -0.72438554 -389.19114 0 621100 -389.19114 -389.19114 0.0059156961 -0.0011086834 0.012513541 0.0063422306 -389.19114 0 621200 -389.19114 -389.19114 0.00013117015 -0.0011186127 -0.0002166409 0.001728764 -389.19114 0 621262 -389.19114 -389.19114 1.2829234e-05 -0.00022683588 0.00018653525 7.8788333e-05 -389.19114 0 Loop time of 0.406695 on 1 procs for 592 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 = -389.184754776 -389.191143603 -389.191143603 Force two-norm initial, final = 0.904156 3.62695e-07 Force max component initial, final = 0.811733 2.69628e-07 Final line search alpha, max atom move = 1 2.69628e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31934 | 0.31934 | 0.31934 | 0.0 | 78.52 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 7.28 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 3.52 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.14 Other | | 0.04274 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 621262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621262 -389.07376 -389.07376 332.59365 147.31783 80.638049 769.82507 -389.07376 0 621300 -389.08125 -389.08125 -8.425786 -7.5748861 -11.827242 -5.8752294 -389.08125 0 621400 -389.0815 -389.0815 -4.8219618 -12.112028 0.026447151 -2.3803046 -389.0815 0 621500 -389.0815 -389.0815 -0.091353474 -0.11430737 -0.13569699 -0.024056056 -389.0815 0 621600 -389.0815 -389.0815 -0.051670855 -0.13354545 -0.034385237 0.012918122 -389.0815 0 621700 -389.0815 -389.0815 -0.004757861 -0.0074517119 -0.0038518252 -0.0029700458 -389.0815 0 621800 -389.0815 -389.0815 -4.7445989e-05 3.918025e-05 -5.3212297e-05 -0.00012830592 -389.0815 0 621900 -389.0815 -389.0815 5.3041431e-06 -4.0600942e-06 1.5945905e-05 4.0266186e-06 -389.0815 0 622000 -389.0815 -389.0815 -8.0448138e-10 -5.27035e-08 -3.6168634e-08 8.645869e-08 -389.0815 0 622069 -389.0815 -389.0815 9.8779566e-09 2.250587e-09 6.8496109e-09 2.0533672e-08 -389.0815 0 Loop time of 0.568449 on 1 procs for 807 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 = -389.07375845 -389.081501459 -389.081501459 Force two-norm initial, final = 0.989726 6.31017e-11 Force max component initial, final = 0.914924 2.44001e-11 Final line search alpha, max atom move = 1 2.44001e-11 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46033 | 0.46033 | 0.46033 | 0.0 | 80.98 Neigh | 0.027656 | 0.027656 | 0.027656 | 0.0 | 4.87 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 3.65 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.15 Other | | 0.05875 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 622069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622069 -388.96184 -388.96184 358.41699 170.31017 89.282316 815.65848 -388.96184 0 622100 -388.96995 -388.96995 -5.7755836 -1.6416217 7.0713948 -22.756524 -388.96995 0 622200 -388.97084 -388.97084 -0.82692505 -0.098260867 -2.8782622 0.49574793 -388.97084 0 622300 -388.97085 -388.97085 0.23713149 0.030712206 0.22989134 0.45079093 -388.97085 0 622400 -388.97085 -388.97085 0.79628247 0.95913164 1.1017188 0.32799696 -388.97085 0 622500 -388.97086 -388.97086 0.0073659855 -0.30167389 0.13405665 0.1897152 -388.97086 0 622600 -388.97086 -388.97086 -0.0037744987 0.0076380701 -0.020789282 0.0018277159 -388.97086 0 622700 -388.97086 -388.97086 -0.053884886 -0.06954827 -0.060932534 -0.031173854 -388.97086 0 622741 -388.97086 -388.97086 0.017885479 0.026264845 0.012314063 0.01507753 -388.97086 0 Loop time of 0.495652 on 1 procs for 672 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961844563 -388.970855559 -388.970855559 Force two-norm initial, final = 1.04583 3.91919e-05 Force max component initial, final = 0.969868 3.12553e-05 Final line search alpha, max atom move = 1 3.12553e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3777 | 0.3777 | 0.3777 | 0.0 | 76.20 Neigh | 0.054396 | 0.054396 | 0.054396 | 0.0 | 10.97 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.14 Other | | 0.04584 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 110 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 : 622741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622741 -388.93013 -388.93013 191.72533 30.804687 139.13317 405.23813 -388.93013 0 622800 -388.93207 -388.93207 -10.919178 -7.5788246 -9.0121643 -16.166545 -388.93207 0 622900 -388.93221 -388.93221 -7.8418919 -5.3815881 -11.651506 -6.4925814 -388.93221 0 623000 -388.93221 -388.93221 0.032382864 -0.0042743889 -0.085606169 0.18702915 -388.93221 0 623100 -388.93221 -388.93221 0.00062406212 -0.086814487 0.032516022 0.056170652 -388.93221 0 623200 -388.93221 -388.93221 -0.0003271766 -0.0020100437 -0.00015502302 0.0011835369 -388.93221 0 623300 -388.93221 -388.93221 0.00028546191 0.00039893464 7.2214101e-05 0.00038523698 -388.93221 0 623400 -388.93221 -388.93221 -0.00031178216 -0.00030638904 -0.00031474751 -0.00031420992 -388.93221 0 623493 -388.93221 -388.93221 7.7339272e-07 -9.4667856e-06 8.209855e-06 3.5771087e-06 -388.93221 0 Loop time of 0.531063 on 1 procs for 752 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 = -388.930125066 -388.932212688 -388.932212688 Force two-norm initial, final = 0.525701 7.03888e-08 Force max component initial, final = 0.482184 1.55193e-08 Final line search alpha, max atom move = 1 1.55193e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4256 | 0.4256 | 0.4256 | 0.0 | 80.14 Neigh | 0.028147 | 0.028147 | 0.028147 | 0.0 | 5.30 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 3.45 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.15 Other | | 0.05803 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 623493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623493 -388.82833 -388.82833 491.68362 387.30931 181.48814 906.25341 -388.82833 0 623500 -388.8348 -388.8348 -268.48387 -256.32 -201.09097 -348.04064 -388.8348 0 623600 -388.83932 -388.83932 -5.8132918 3.0239006 -11.915655 -8.5481207 -388.83932 0 623700 -388.83945 -388.83945 -1.0049662 -1.4344363 -0.67826233 -0.90219991 -388.83945 0 623800 -388.83945 -388.83945 -0.18964621 -0.17967896 -0.2398557 -0.14940397 -388.83945 0 623900 -388.83945 -388.83945 0.11418902 0.13071918 0.11763759 0.094210297 -388.83945 0 624000 -388.83945 -388.83945 0.0071244617 0.0088986547 0.0014278136 0.011046917 -388.83945 0 624100 -388.83945 -388.83945 0.00013896398 -5.5294608e-05 0.00015273036 0.00031945619 -388.83945 0 624150 -388.83945 -388.83945 2.8011293e-05 2.9387758e-05 2.8807532e-05 2.5838589e-05 -388.83945 0 Loop time of 0.46497 on 1 procs for 657 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828328602 -388.839450166 -388.839450166 Force two-norm initial, final = 1.23442 7.239e-08 Force max component initial, final = 1.07879 3.50107e-08 Final line search alpha, max atom move = 1 3.50107e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36159 | 0.36159 | 0.36159 | 0.0 | 77.77 Neigh | 0.036758 | 0.036758 | 0.036758 | 0.0 | 7.91 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 3.78 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.14 Other | | 0.04829 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 106 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 : 624150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624150 -388.75452 -388.75452 283.26583 197.03781 37.87263 614.88706 -388.75452 0 624200 -388.7613 -388.7613 23.399819 34.266766 -4.2264957 40.159186 -388.7613 0 624300 -388.76162 -388.76162 3.5005467 4.1685376 3.5176333 2.8154692 -388.76162 0 624400 -388.76162 -388.76162 -0.18424386 -0.16487887 -0.20659269 -0.18126001 -388.76162 0 624500 -388.76162 -388.76162 -0.21794226 -0.35375759 -0.031517647 -0.26855154 -388.76162 0 624600 -388.76162 -388.76162 0.0036403196 0.0041394358 0.0037945839 0.0029869391 -388.76162 0 624700 -388.76162 -388.76162 -0.00022403471 -0.0002058383 -0.00027153926 -0.00019472655 -388.76162 0 624800 -388.76162 -388.76162 -2.4180561e-07 2.1121237e-06 -7.4032391e-06 4.5656986e-06 -388.76162 0 624900 -388.76162 -388.76162 -1.1168787e-07 3.1281645e-07 -7.6958004e-07 1.2169999e-07 -388.76162 0 624985 -388.76162 -388.76162 -2.1766117e-09 -3.8677324e-09 -2.7951428e-09 1.3303996e-10 -388.76162 0 Loop time of 0.586515 on 1 procs for 835 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 = -388.754523027 -388.761622142 -388.761622142 Force two-norm initial, final = 0.807388 7.40321e-12 Force max component initial, final = 0.732612 4.61132e-12 Final line search alpha, max atom move = 1 4.61132e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43569 | 0.43569 | 0.43569 | 0.0 | 74.28 Neigh | 0.045507 | 0.045507 | 0.045507 | 0.0 | 7.76 Comm | 0.019678 | 0.019678 | 0.019678 | 0.0 | 3.36 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.13 Other | | 0.08473 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 624985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624985 -388.69411 -388.69411 226.66514 180.77755 5.0292238 494.18863 -388.69411 0 625000 -388.69846 -388.69846 -154.07481 -176.47686 -143.58977 -142.1578 -388.69846 0 625100 -388.70015 -388.70015 0.3023684 -0.30947846 0.35798561 0.85859805 -388.70015 0 625200 -388.7002 -388.7002 0.89485804 0.66740327 0.5442075 1.4729634 -388.7002 0 625300 -388.7002 -388.7002 -0.58240736 -0.22675848 -0.96456799 -0.55589561 -388.7002 0 625400 -388.7002 -388.7002 0.00035158781 0.016064472 0.00052047557 -0.015530184 -388.7002 0 625500 -388.7002 -388.7002 0.00039787836 -0.0028805666 -0.0038646776 0.0079388792 -388.7002 0 625600 -388.7002 -388.7002 2.1354219e-07 9.5137684e-06 -1.9703598e-05 1.0830457e-05 -388.7002 0 625700 -388.7002 -388.7002 -4.2567368e-09 -5.6396138e-09 -5.3139788e-09 -1.8166178e-09 -388.7002 0 625800 -388.7002 -388.7002 -3.7267315e-10 3.2286574e-09 1.0506389e-10 -4.4517407e-09 -388.7002 0 625802 -388.7002 -388.7002 1.0975848e-08 -1.0885697e-08 1.1222959e-08 3.2590283e-08 -388.7002 0 Loop time of 0.551843 on 1 procs for 817 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 = -388.694108325 -388.70019825 -388.70019825 Force two-norm initial, final = 0.658331 4.40998e-11 Force max component initial, final = 0.58922 3.88514e-11 Final line search alpha, max atom move = 1 3.88514e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44709 | 0.44709 | 0.44709 | 0.0 | 81.02 Neigh | 0.026251 | 0.026251 | 0.026251 | 0.0 | 4.76 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 3.51 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.16 Other | | 0.05809 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 625802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625802 -388.65142 -388.65142 181.10995 194.4502 -8.0794619 356.95911 -388.65142 0 625900 -388.65626 -388.65626 10.130235 -0.11931674 22.036659 8.4733623 -388.65626 0 626000 -388.65637 -388.65637 -0.48113279 -0.088682958 -1.3760902 0.021374791 -388.65637 0 626100 -388.65637 -388.65637 -0.052981417 -0.15627666 0.01336688 -0.01603447 -388.65637 0 626200 -388.65637 -388.65637 0.027187502 -0.12554856 0.019957193 0.18715387 -388.65637 0 626300 -388.65637 -388.65637 0.16219933 0.14825836 0.18105509 0.15728455 -388.65637 0 626327 -388.65637 -388.65637 -0.0018545248 -0.0054369681 0.0044278888 -0.0045544952 -388.65637 0 Loop time of 0.342202 on 1 procs for 525 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651415487 -388.656373695 -388.656373695 Force two-norm initial, final = 0.508988 2.73957e-05 Force max component initial, final = 0.425909 6.49129e-06 Final line search alpha, max atom move = 1 6.49129e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26489 | 0.26489 | 0.26489 | 0.0 | 77.41 Neigh | 0.030057 | 0.030057 | 0.030057 | 0.0 | 8.78 Comm | 0.012633 | 0.012633 | 0.012633 | 0.0 | 3.69 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.15 Other | | 0.03403 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626327 -388.62549 -388.62549 192.08875 297.98652 -12.858023 291.13775 -388.62549 0 626400 -388.62891 -388.62891 -73.78116 -85.616814 -93.373883 -42.352782 -388.62891 0 626500 -388.62912 -388.62912 -7.19833 -4.7263712 -10.024047 -6.8445724 -388.62912 0 626600 -388.62913 -388.62913 0.65083828 0.58312318 1.0521581 0.31723354 -388.62913 0 626700 -388.62913 -388.62913 0.094634875 0.13388077 -0.44125888 0.59128274 -388.62913 0 626800 -388.62913 -388.62913 0.0075674035 0.0062609125 0.005490619 0.010950679 -388.62913 0 626839 -388.62913 -388.62913 -0.00054366736 -0.00060323988 -0.00059047736 -0.00043728483 -388.62913 0 Loop time of 0.356689 on 1 procs for 512 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625493951 -388.629129804 -388.629129804 Force two-norm initial, final = 0.512932 1.4931e-06 Force max component initial, final = 0.355797 7.20518e-07 Final line search alpha, max atom move = 1 7.20518e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27429 | 0.27429 | 0.27429 | 0.0 | 76.90 Neigh | 0.030094 | 0.030094 | 0.030094 | 0.0 | 8.44 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 3.56 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.14 Other | | 0.03902 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 94 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 : 626839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626839 -388.61622 -388.61622 235.53917 330.45145 2.7178661 373.4482 -388.61622 0 626900 -388.61903 -388.61903 7.5076432 25.204389 27.843996 -30.525456 -388.61903 0 627000 -388.61934 -388.61934 -5.3926767 -8.1201439 -3.8157226 -4.2421637 -388.61934 0 627100 -388.61935 -388.61935 0.41881197 -0.0065078059 0.45152693 0.8114168 -388.61935 0 627200 -388.61935 -388.61935 0.22323749 0.18344526 0.24616793 0.24009928 -388.61935 0 627300 -388.61935 -388.61935 0.0025474376 0.0021530532 0.0030553946 0.002433865 -388.61935 0 627400 -388.61935 -388.61935 0.00098822434 0.0012196029 0.00087162175 0.00087344831 -388.61935 0 627460 -388.61935 -388.61935 0.00014675677 0.0001227823 0.00016073967 0.00015674835 -388.61935 0 Loop time of 0.622908 on 1 procs for 621 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 = -388.616221063 -388.61934978 -388.61934978 Force two-norm initial, final = 0.604645 3.2484e-07 Force max component initial, final = 0.446178 1.92228e-07 Final line search alpha, max atom move = 1 1.92228e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4912 | 0.4912 | 0.4912 | 0.0 | 78.86 Neigh | 0.030948 | 0.030948 | 0.030948 | 0.0 | 4.97 Comm | 0.015488 | 0.015488 | 0.015488 | 0.0 | 2.49 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.08458 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 627460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627460 -388.61654 -388.61654 86.917982 60.411624 -7.7338326 208.07616 -388.61654 0 627500 -388.61727 -388.61727 22.07629 22.267204 22.479458 21.482208 -388.61727 0 627600 -388.61748 -388.61748 -2.6648151 -4.0156801 -1.8754926 -2.1032726 -388.61748 0 627700 -388.61749 -388.61749 -0.063229959 0.00051318063 -0.081174225 -0.10902883 -388.61749 0 627800 -388.61749 -388.61749 -0.15739783 -0.56818218 0.14509274 -0.04910404 -388.61749 0 627900 -388.61749 -388.61749 0.0042419769 0.0064243217 0.0012291693 0.0050724398 -388.61749 0 628000 -388.61749 -388.61749 -3.0409793e-07 0.0014515844 -0.0010823972 -0.00037009952 -388.61749 0 628100 -388.61749 -388.61749 -0.0010500627 0.00052866526 -0.0022815718 -0.0013972815 -388.61749 0 628200 -388.61749 -388.61749 1.9321358e-05 1.8460542e-05 2.2038946e-05 1.7464586e-05 -388.61749 0 628300 -388.61749 -388.61749 5.8549859e-08 6.4990285e-08 6.3673694e-08 4.6985599e-08 -388.61749 0 628400 -388.61749 -388.61749 6.8175743e-09 4.0310726e-09 7.043039e-09 9.3786112e-09 -388.61749 0 628455 -388.61749 -388.61749 3.4055451e-09 7.955628e-09 4.8872681e-09 -2.6262606e-09 -388.61749 0 Loop time of 0.945937 on 1 procs for 995 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 = -388.616538492 -388.617492843 -388.617492843 Force two-norm initial, final = 0.262375 1.73988e-11 Force max component initial, final = 0.248768 9.51579e-12 Final line search alpha, max atom move = 1 9.51579e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74454 | 0.74454 | 0.74454 | 0.0 | 78.71 Neigh | 0.078373 | 0.078373 | 0.078373 | 0.0 | 8.29 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 3.32 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.12 Other | | 0.09024 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 98 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 : 628455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628455 -388.61912 -388.61912 48.957688 9.5059136 1.600113 135.76704 -388.61912 0 628500 -388.61933 -388.61933 26.929799 67.060036 -14.482297 28.211658 -388.61933 0 628600 -388.61943 -388.61943 -2.1525412 -5.1566905 -6.2508863 4.9499534 -388.61943 0 628700 -388.61945 -388.61945 -0.29460788 -1.0913438 0.96607808 -0.75855791 -388.61945 0 628800 -388.61945 -388.61945 0.2583258 -0.011881986 0.51669371 0.27016569 -388.61945 0 628900 -388.61945 -388.61945 0.079497366 0.048787802 0.08873352 0.10097078 -388.61945 0 629000 -388.61945 -388.61945 0.0034703622 0.011591944 -0.00099073635 -0.00019012131 -388.61945 0 629100 -388.61945 -388.61945 0.00068494849 0.0019708389 -0.00061337943 0.000697386 -388.61945 0 629200 -388.61945 -388.61945 -9.9720256e-05 -0.00010349432 -0.00010263954 -9.302691e-05 -388.61945 0 629300 -388.61945 -388.61945 1.2938712e-07 1.1223039e-07 1.9466581e-07 8.1265173e-08 -388.61945 0 629400 -388.61945 -388.61945 -8.9807566e-09 -2.2923433e-08 -2.4352501e-09 -1.5835864e-09 -388.61945 0 629425 -388.61945 -388.61945 2.8363703e-09 2.3272365e-09 3.2888391e-09 2.8930353e-09 -388.61945 0 Loop time of 0.767402 on 1 procs for 970 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619115278 -388.619447849 -388.619447849 Force two-norm initial, final = 0.16341 7.91642e-12 Force max component initial, final = 0.162389 3.93561e-12 Final line search alpha, max atom move = 1 3.93561e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61801 | 0.61801 | 0.61801 | 0.0 | 80.53 Neigh | 0.032537 | 0.032537 | 0.032537 | 0.0 | 4.24 Comm | 0.027589 | 0.027589 | 0.027589 | 0.0 | 3.60 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.15 Other | | 0.08792 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629425 -388.62291 -388.62291 -68.453286 -58.904328 19.433682 -165.88921 -388.62291 0 629500 -388.62356 -388.62356 -2.1084669 -13.398713 7.4147858 -0.34147305 -388.62356 0 629600 -388.62357 -388.62357 -0.29512025 -0.30909065 -0.2875307 -0.28873939 -388.62357 0 629700 -388.62357 -388.62357 -0.34371526 -0.38912389 -0.28840143 -0.35362045 -388.62357 0 629800 -388.62357 -388.62357 0.011132146 -0.014351526 -0.016657133 0.064405098 -388.62357 0 629900 -388.62357 -388.62357 0.0030438357 0.022112222 -0.025533949 0.012553233 -388.62357 0 630000 -388.62357 -388.62357 -9.053111e-05 -0.00013594605 -0.00020998567 7.4338393e-05 -388.62357 0 630100 -388.62357 -388.62357 -5.9210719e-05 -8.5935371e-05 -2.2731086e-05 -6.8965699e-05 -388.62357 0 630200 -388.62357 -388.62357 7.9743298e-08 9.3708838e-09 1.5722535e-07 7.2633657e-08 -388.62357 0 630300 -388.62357 -388.62357 3.8137267e-09 8.5431102e-09 4.2372589e-09 -1.3391891e-09 -388.62357 0 630400 -388.62357 -388.62357 1.7673155e-09 1.2117424e-09 4.7834339e-09 -6.9322969e-10 -388.62357 0 630411 -388.62357 -388.62357 -5.0643505e-10 -4.7645293e-10 -1.3483949e-09 3.0554267e-10 -388.62357 0 Loop time of 0.809922 on 1 procs for 986 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 = -388.622907255 -388.623570913 -388.623570913 Force two-norm initial, final = 0.216532 1.99489e-12 Force max component initial, final = 0.198492 1.61284e-12 Final line search alpha, max atom move = 1 1.61284e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67584 | 0.67584 | 0.67584 | 0.0 | 83.44 Neigh | 0.019736 | 0.019736 | 0.019736 | 0.0 | 2.44 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.21 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.15 Other | | 0.08698 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 630411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630411 -388.63181 -388.63181 -214.4135 -323.45066 38.618379 -358.40822 -388.63181 0 630500 -388.63506 -388.63506 -7.8076667 -19.278176 18.002398 -22.147222 -388.63506 0 630600 -388.63544 -388.63544 18.907606 26.116821 -6.9297683 37.535765 -388.63544 0 630700 -388.63559 -388.63559 -6.5363218 -0.81261768 -3.8359911 -14.960357 -388.63559 0 630800 -388.63561 -388.63561 0.10011419 -0.29350606 0.031663255 0.56218539 -388.63561 0 630900 -388.63561 -388.63561 -0.070390174 -0.056721475 -0.074997978 -0.079451068 -388.63561 0 631000 -388.63561 -388.63561 -0.035720173 -0.11729619 -0.0082505981 0.018386272 -388.63561 0 631070 -388.63561 -388.63561 -0.016757633 -0.0023001543 -0.0253984 -0.022574344 -388.63561 0 Loop time of 0.636201 on 1 procs for 659 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 = -388.631805082 -388.63561192 -388.63561192 Force two-norm initial, final = 0.587913 7.96056e-05 Force max component initial, final = 0.428731 3.03302e-05 Final line search alpha, max atom move = 1 3.03302e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43155 | 0.43155 | 0.43155 | 0.0 | 67.83 Neigh | 0.11361 | 0.11361 | 0.11361 | 0.0 | 17.86 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 4.37 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.06249 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 214 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631070 -388.66502 -388.66502 -137.59893 -224.38377 20.340508 -208.75354 -388.66502 0 631100 -388.66843 -388.66843 15.399879 11.59645 57.568184 -22.964996 -388.66843 0 631200 -388.67059 -388.67059 1.1010562 -1.8172694 4.7466147 0.37382316 -388.67059 0 631300 -388.67063 -388.67063 -0.29872395 -0.1156604 0.14389191 -0.92440336 -388.67063 0 631400 -388.67063 -388.67063 -0.93939022 -0.6252908 -1.6758497 -0.51703019 -388.67063 0 631500 -388.67063 -388.67063 0.29762345 0.80631195 0.048362493 0.038195902 -388.67063 0 631600 -388.67063 -388.67063 0.37150777 0.11580648 0.4888856 0.50983123 -388.67063 0 631700 -388.67063 -388.67063 0.39666109 0.039047978 0.86863506 0.28230023 -388.67063 0 631800 -388.67063 -388.67063 0.411074 0.4881332 0.38652698 0.35856183 -388.67063 0 631900 -388.67063 -388.67063 0.014619852 0.029417348 0.034981549 -0.020539342 -388.67063 0 632000 -388.67063 -388.67063 0.018656175 0.015063909 0.045861805 -0.0049571884 -388.67063 0 632100 -388.67063 -388.67063 0.0017123319 0.0035675103 -0.0034724265 0.005041912 -388.67063 0 632200 -388.67063 -388.67063 -0.0003253579 -0.00034649516 -0.00032490759 -0.00030467094 -388.67063 0 632300 -388.67063 -388.67063 -5.7095652e-08 -4.2913319e-07 -5.9558768e-07 8.5343391e-07 -388.67063 0 632400 -388.67063 -388.67063 -2.9506247e-08 -2.5829029e-08 -3.3780016e-08 -2.8909696e-08 -388.67063 0 632473 -388.67063 -388.67063 -8.9851116e-10 4.9650393e-09 -2.5599278e-09 -5.1006449e-09 -388.67063 0 Loop time of 0.906987 on 1 procs for 1403 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 = -388.665024269 -388.670633401 -388.670633401 Force two-norm initial, final = 0.385198 1.05059e-11 Force max component initial, final = 0.268061 6.09531e-12 Final line search alpha, max atom move = 1 6.09531e-12 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74293 | 0.74293 | 0.74293 | 0.0 | 81.91 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 3.62 Comm | 0.032213 | 0.032213 | 0.032213 | 0.0 | 3.55 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.16 Other | | 0.09733 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632473 -388.71916 -388.71916 -138.84283 -134.39318 10.340934 -292.47623 -388.71916 0 632500 -388.72349 -388.72349 -236.17522 -84.486884 -260.03992 -363.99887 -388.72349 0 632600 -388.72443 -388.72443 8.7037813 9.785538 14.428815 1.896991 -388.72443 0 632700 -388.72461 -388.72461 -0.57122687 0.81170808 -2.1119036 -0.41348508 -388.72461 0 632800 -388.72462 -388.72462 -0.74815658 -1.2201703 0.32089963 -1.3451991 -388.72462 0 632900 -388.72462 -388.72462 0.21191526 0.2812414 0.26807465 0.086429719 -388.72462 0 633000 -388.72462 -388.72462 0.0073802432 -0.023656478 0.0031197868 0.042677421 -388.72462 0 633100 -388.72462 -388.72462 0.012711196 0.01510476 0.013229042 0.0097997874 -388.72462 0 633200 -388.72462 -388.72462 1.397416e-05 2.6092535e-05 1.8709307e-06 1.3959016e-05 -388.72462 0 633300 -388.72462 -388.72462 1.0698777e-09 -4.4219195e-08 1.2382142e-07 -7.6392596e-08 -388.72462 0 633400 -388.72462 -388.72462 -3.7656674e-09 -4.0693965e-09 -1.9178825e-09 -5.3097232e-09 -388.72462 0 633402 -388.72462 -388.72462 -5.8974076e-09 -1.0983777e-08 -4.4392433e-09 -2.2692026e-09 -388.72462 0 Loop time of 0.721099 on 1 procs for 929 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 = -388.719163885 -388.724616807 -388.724616807 Force two-norm initial, final = 0.411977 1.58485e-11 Force max component initial, final = 0.349042 1.30984e-11 Final line search alpha, max atom move = 1 1.30984e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58309 | 0.58309 | 0.58309 | 0.0 | 80.86 Neigh | 0.050626 | 0.050626 | 0.050626 | 0.0 | 7.02 Comm | 0.023122 | 0.023122 | 0.023122 | 0.0 | 3.21 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.12 Other | | 0.0632 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633402 -388.79018 -388.79018 -212.61622 -170.08617 -57.735142 -410.02735 -388.79018 0 633500 -388.79592 -388.79592 -1.8465313 -3.499884 2.5923535 -4.6320636 -388.79592 0 633600 -388.79601 -388.79601 1.9665543 3.3232808 1.4015337 1.1748483 -388.79601 0 633700 -388.79601 -388.79601 3.8045991 3.8883243 4.1128826 3.4125903 -388.79601 0 633800 -388.79601 -388.79601 0.3445635 0.49458288 0.0087035996 0.53040403 -388.79601 0 633900 -388.79601 -388.79601 0.1717127 0.31003144 0.014409956 0.19069671 -388.79601 0 634000 -388.79601 -388.79601 0.3435297 0.59496226 0.34465066 0.090976171 -388.79601 0 634100 -388.79601 -388.79601 0.12168991 0.14115816 0.10172745 0.12218413 -388.79601 0 634200 -388.79601 -388.79601 -0.0049578214 0.021425199 -0.0053169713 -0.030981692 -388.79601 0 634300 -388.79601 -388.79601 0.0024584198 0.0015858392 0.0019437329 0.0038456874 -388.79601 0 634400 -388.79601 -388.79601 -0.00093761279 -0.00089689522 -0.00082507575 -0.0010908674 -388.79601 0 634410 -388.79601 -388.79601 -7.1646059e-05 -6.3756783e-05 -6.7858581e-05 -8.3322813e-05 -388.79601 0 Loop time of 0.686293 on 1 procs for 1008 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 = -388.790183828 -388.796014783 -388.796014783 Force two-norm initial, final = 0.566541 1.89068e-07 Force max component initial, final = 0.488966 9.93729e-08 Final line search alpha, max atom move = 1 9.93729e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55111 | 0.55111 | 0.55111 | 0.0 | 80.30 Neigh | 0.032109 | 0.032109 | 0.032109 | 0.0 | 4.68 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.14 Other | | 0.07772 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 634410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634410 -388.8746 -388.8746 -284.54833 -223.81854 -119.73288 -510.09356 -388.8746 0 634500 -388.88152 -388.88152 -30.677969 -22.182782 -42.817701 -27.033425 -388.88152 0 634600 -388.88156 -388.88156 -0.19203367 -0.58360418 -0.14086023 0.14836339 -388.88156 0 634700 -388.88156 -388.88156 -0.1288086 -0.025583089 -0.049983905 -0.3108588 -388.88156 0 634800 -388.88156 -388.88156 0.041723644 0.040419001 0.044484815 0.040267117 -388.88156 0 634891 -388.88156 -388.88156 -7.7534054e-05 0.0088351028 -0.0031299148 -0.0059377901 -388.88156 0 Loop time of 0.583311 on 1 procs for 481 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 = -388.874604698 -388.881561866 -388.881561866 Force two-norm initial, final = 0.716095 1.32757e-05 Force max component initial, final = 0.60791 1.05231e-05 Final line search alpha, max atom move = 1 1.05231e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45314 | 0.45314 | 0.45314 | 0.0 | 77.68 Neigh | 0.04449 | 0.04449 | 0.04449 | 0.0 | 7.63 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 4.20 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.06057 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634891 -388.97325 -388.97325 -395.46581 -349.75266 -164.21111 -672.43366 -388.97325 0 634900 -388.97931 -388.97931 -49.532601 -69.652292 -124.42039 45.474877 -388.97931 0 635000 -388.9841 -388.9841 2.2071095 0.35188239 4.2231311 2.0463151 -388.9841 0 635100 -388.98412 -388.98412 4.1438908 2.9549025 5.780414 3.696356 -388.98412 0 635200 -388.98412 -388.98412 -0.066429831 -0.29731588 0.11865147 -0.020625076 -388.98412 0 635300 -388.98412 -388.98412 0.013817652 -0.018342546 0.038716064 0.02107944 -388.98412 0 635400 -388.98412 -388.98412 0.0027233868 0.0031145168 -0.001081949 0.0061375927 -388.98412 0 635500 -388.98412 -388.98412 0.00015049632 2.5578939e-05 0.00011179092 0.0003141191 -388.98412 0 635600 -388.98412 -388.98412 1.2094403e-05 -7.3331294e-05 -3.8405436e-05 0.00014801994 -388.98412 0 635700 -388.98412 -388.98412 -4.6811395e-09 -6.1913451e-10 1.6743627e-08 -3.0167911e-08 -388.98412 0 635788 -388.98412 -388.98412 -1.8409481e-09 -1.9748817e-09 -1.6739101e-09 -1.8740524e-09 -388.98412 0 Loop time of 0.668031 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973245929 -388.984121497 -388.984121497 Force two-norm initial, final = 0.962754 4.97969e-12 Force max component initial, final = 0.800834 2.34995e-12 Final line search alpha, max atom move = 1 2.34995e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53604 | 0.53604 | 0.53604 | 0.0 | 80.24 Neigh | 0.032957 | 0.032957 | 0.032957 | 0.0 | 4.93 Comm | 0.023898 | 0.023898 | 0.023898 | 0.0 | 3.58 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.15 Other | | 0.07393 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14309 ave 14309 max 14309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14309 Ave neighs/atom = 123.353 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 : 635788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635788 -389.09294 -389.09294 -408.36966 -253.16954 -110.13154 -861.80791 -389.09294 0 635800 -389.10136 -389.10136 -126.87839 -165.52698 -80.485282 -134.62289 -389.10136 0 635900 -389.10376 -389.10376 -18.817318 -24.852412 -34.817647 3.218105 -389.10376 0 636000 -389.10382 -389.10382 -1.8726776 -4.7761412 -1.7975223 0.95563076 -389.10382 0 636100 -389.10382 -389.10382 0.85002313 0.32105188 1.5781068 0.65091072 -389.10382 0 636200 -389.10382 -389.10382 -0.0067906961 0.14850617 0.038845649 -0.20772391 -389.10382 0 636300 -389.10382 -389.10382 -0.0059925566 -0.0054223387 -0.0062175341 -0.0063377968 -389.10382 0 636362 -389.10382 -389.10382 0.00055009422 0.00060982673 0.00045206411 0.00058839182 -389.10382 0 Loop time of 0.411422 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 = -389.092939902 -389.103824133 -389.103824133 Force two-norm initial, final = 1.11809 1.2654e-06 Force max component initial, final = 1.02538 7.24959e-07 Final line search alpha, max atom move = 1 7.24959e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31776 | 0.31776 | 0.31776 | 0.0 | 77.23 Neigh | 0.035857 | 0.035857 | 0.035857 | 0.0 | 8.72 Comm | 0.015262 | 0.015262 | 0.015262 | 0.0 | 3.71 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.14 Other | | 0.04186 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 103 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 : 636362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636362 -389.21649 -389.21649 -351.49537 -143.9472 -147.79541 -762.74351 -389.21649 0 636400 -389.22463 -389.22463 -101.8324 -64.010434 -138.0253 -103.46148 -389.22463 0 636500 -389.22508 -389.22508 4.0907703 3.2579669 5.593291 3.421053 -389.22508 0 636600 -389.22509 -389.22509 0.4893995 -0.041327603 2.2099341 -0.70040796 -389.22509 0 636700 -389.22509 -389.22509 0.15351138 -0.30059921 0.53269686 0.2284365 -389.22509 0 636800 -389.22509 -389.22509 -0.0015865044 0.033251349 0.04804175 -0.086052612 -389.22509 0 636824 -389.22509 -389.22509 -0.0019967924 0.0086905575 -0.0039886871 -0.010692248 -389.22509 0 Loop time of 0.464175 on 1 procs for 462 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 = -389.216491772 -389.225094545 -389.225094545 Force two-norm initial, final = 0.985625 2.15777e-05 Force max component initial, final = 0.906828 1.27139e-05 Final line search alpha, max atom move = 1 1.27139e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37694 | 0.37694 | 0.37694 | 0.0 | 81.21 Neigh | 0.036349 | 0.036349 | 0.036349 | 0.0 | 7.83 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 2.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.03659 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 98 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 : 636824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636824 -389.32954 -389.32954 -257.30951 -76.553882 -92.953177 -602.42147 -389.32954 0 636900 -389.33547 -389.33547 22.811648 -7.6177283 60.705485 15.347187 -389.33547 0 637000 -389.33557 -389.33557 -1.6897351 0.42723406 -0.4688316 -5.0276077 -389.33557 0 637100 -389.33557 -389.33557 -0.087784781 -0.25146785 0.26142918 -0.27331568 -389.33557 0 637200 -389.33557 -389.33557 -0.27462607 -0.61674842 -0.21778533 0.010655543 -389.33557 0 637300 -389.33557 -389.33557 -0.00050641019 0.0023085149 -0.0021566553 -0.0016710902 -389.33557 0 637400 -389.33557 -389.33557 -0.00020992544 -0.00014285557 -0.00034477104 -0.00014214971 -389.33557 0 637415 -389.33557 -389.33557 2.101692e-06 5.0000241e-06 -1.2922306e-05 1.4227358e-05 -389.33557 0 Loop time of 0.4776 on 1 procs for 591 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329535817 -389.335574497 -389.335574497 Force two-norm initial, final = 0.776858 3.59726e-08 Force max component initial, final = 0.715814 1.69082e-08 Final line search alpha, max atom move = 1 1.69082e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36214 | 0.36214 | 0.36214 | 0.0 | 75.83 Neigh | 0.05063 | 0.05063 | 0.05063 | 0.0 | 10.60 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 3.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.13 Other | | 0.04722 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 637415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637415 -389.42249 -389.42249 -205.6627 -65.080742 -92.991267 -458.91609 -389.42249 0 637500 -389.42658 -389.42658 -0.82366497 -1.3266597 -1.8890257 0.74469057 -389.42658 0 637600 -389.42662 -389.42662 -3.7450419 -3.4920877 -3.1312426 -4.6117953 -389.42662 0 637700 -389.42662 -389.42662 -1.4090776 -1.5420599 -0.46297166 -2.2222011 -389.42662 0 637800 -389.42662 -389.42662 0.0051737901 0.015792099 -0.0053095951 0.005038867 -389.42662 0 637900 -389.42662 -389.42662 -0.10949899 -0.11542758 -0.10224285 -0.11082654 -389.42662 0 638000 -389.42662 -389.42662 -0.0017042874 -0.002155574 -0.0020274268 -0.00092986145 -389.42662 0 638100 -389.42662 -389.42662 -0.0016398009 3.9250798e-05 -0.0057462684 0.000787615 -389.42662 0 638200 -389.42662 -389.42662 1.1261993e-05 2.3743059e-05 -2.9373732e-06 1.2980293e-05 -389.42662 0 638283 -389.42662 -389.42662 -1.029821e-08 -2.9450671e-09 -2.8319759e-08 3.701956e-10 -389.42662 0 Loop time of 0.631483 on 1 procs for 868 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 = -389.422485137 -389.426624524 -389.426624524 Force two-norm initial, final = 0.603521 2.21058e-10 Force max component initial, final = 0.54508 5.32563e-11 Final line search alpha, max atom move = 1 5.32563e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50063 | 0.50063 | 0.50063 | 0.0 | 79.28 Neigh | 0.030825 | 0.030825 | 0.030825 | 0.0 | 4.88 Comm | 0.020999 | 0.020999 | 0.020999 | 0.0 | 3.33 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.14 Other | | 0.078 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638283 -389.4921 -389.4921 -125.52467 -6.8544196 -97.088936 -272.63064 -389.4921 0 638300 -389.49384 -389.49384 -5.9002008 -3.1911488 -1.1527113 -13.356742 -389.49384 0 638400 -389.49401 -389.49401 -6.004989 0.57566033 -10.125158 -8.4654693 -389.49401 0 638500 -389.49401 -389.49401 0.38525277 0.035770895 0.50041344 0.61957396 -389.49401 0 638600 -389.49401 -389.49401 0.49392923 0.65845648 0.77127218 0.052059036 -389.49401 0 638700 -389.49401 -389.49401 0.19972582 0.47421541 0.36037443 -0.23541236 -389.49401 0 638800 -389.49401 -389.49401 -0.00080739829 0.00089562438 -0.00062298356 -0.0026948357 -389.49401 0 638836 -389.49401 -389.49401 -0.0083404583 -0.01225618 -0.012012313 -0.0007528823 -389.49401 0 Loop time of 0.508141 on 1 procs for 553 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 = -389.492097886 -389.494011994 -389.494011994 Force two-norm initial, final = 0.377695 2.07613e-05 Force max component initial, final = 0.323708 1.4547e-05 Final line search alpha, max atom move = 1 1.4547e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41999 | 0.41999 | 0.41999 | 0.0 | 82.65 Neigh | 0.034609 | 0.034609 | 0.034609 | 0.0 | 6.81 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 2.79 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.11 Other | | 0.03869 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 99 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 : 638836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638836 -389.53016 -389.53016 -60.354717 63.638325 -31.238136 -213.46434 -389.53016 0 638900 -389.53074 -389.53074 -5.707204 5.9439993 -9.4932697 -13.572342 -389.53074 0 639000 -389.53075 -389.53075 0.1196776 0.098859059 -0.19016852 0.45034226 -389.53075 0 639100 -389.53075 -389.53075 0.25397381 -0.40129488 0.81931189 0.34390442 -389.53075 0 639200 -389.53075 -389.53075 -0.29468507 -0.20474065 -0.51791892 -0.16139563 -389.53075 0 639300 -389.53075 -389.53075 -0.013279367 -0.014196396 -0.012769267 -0.012872438 -389.53075 0 639400 -389.53075 -389.53075 -0.0012677403 -0.003421905 0.00065620699 -0.0010375229 -389.53075 0 639500 -389.53075 -389.53075 4.8097586e-06 5.4973124e-05 1.732039e-06 -4.2275887e-05 -389.53075 0 639600 -389.53075 -389.53075 1.1682393e-05 1.7148039e-05 6.584547e-06 1.1314594e-05 -389.53075 0 639700 -389.53075 -389.53075 2.0117458e-10 -1.1608998e-09 -2.8507304e-09 4.615154e-09 -389.53075 0 639766 -389.53075 -389.53075 2.7292804e-10 -2.2538079e-10 7.801599e-10 2.6400502e-10 -389.53075 0 Loop time of 0.914752 on 1 procs for 930 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 = -389.530156503 -389.530750866 -389.530750866 Force two-norm initial, final = 0.277382 2.22728e-12 Force max component initial, final = 0.253405 9.2608e-13 Final line search alpha, max atom move = 1 9.2608e-13 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78868 | 0.78868 | 0.78868 | 0.0 | 86.22 Neigh | 0.016349 | 0.016349 | 0.016349 | 0.0 | 1.79 Comm | 0.037192 | 0.037192 | 0.037192 | 0.0 | 4.07 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.11 Other | | 0.07138 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 639766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639766 -389.53281 -389.53281 61.529569 85.763675 36.726291 62.098741 -389.53281 0 639800 -389.53293 -389.53293 -1.1886741 -1.5178995 -0.98392216 -1.0642006 -389.53293 0 639900 -389.53294 -389.53294 0.012729017 0.001930543 0.011501999 0.02475451 -389.53294 0 640000 -389.53294 -389.53294 -0.00051785719 -0.0015530664 0.0040002853 -0.0040007904 -389.53294 0 640070 -389.53294 -389.53294 -0.0059057518 -0.0084098204 -0.0011389127 -0.0081685224 -389.53294 0 Loop time of 0.420391 on 1 procs for 304 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 = -389.532813149 -389.532936535 -389.532936535 Force two-norm initial, final = 0.139698 1.76924e-05 Force max component initial, final = 0.101802 9.98265e-06 Final line search alpha, max atom move = 1 9.98265e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34094 | 0.34094 | 0.34094 | 0.0 | 81.10 Neigh | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.69 Comm | 0.0214 | 0.0214 | 0.0214 | 0.0 | 5.09 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.08 Other | | 0.05476 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 640070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640070 -389.50493 -389.50493 76.708153 41.505122 51.234237 137.3851 -389.50493 0 640100 -389.50557 -389.50557 -11.001141 -6.4518272 -15.411594 -11.140001 -389.50557 0 640200 -389.50559 -389.50559 1.1562668 2.1592632 -0.28174133 1.5912785 -389.50559 0 640300 -389.50559 -389.50559 0.58285937 0.61562232 0.46306932 0.66988645 -389.50559 0 640400 -389.5056 -389.5056 0.30475628 0.34446174 0.1339872 0.4358199 -389.5056 0 640500 -389.5056 -389.5056 0.06332426 0.049161998 0.093340529 0.047470253 -389.5056 0 640600 -389.5056 -389.5056 -5.4298717e-05 -3.6268961e-05 -4.9611994e-05 -7.7015197e-05 -389.5056 0 640700 -389.5056 -389.5056 -1.7256062e-06 4.5007889e-06 -7.5959415e-06 -2.0816659e-06 -389.5056 0 640717 -389.5056 -389.5056 3.0802485e-07 3.9702867e-06 -5.693685e-06 2.6474729e-06 -389.5056 0 Loop time of 0.576138 on 1 procs for 647 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 = -389.504932444 -389.505595493 -389.505595493 Force two-norm initial, final = 0.20692 9.27045e-09 Force max component initial, final = 0.163088 6.7595e-09 Final line search alpha, max atom move = 1 6.7595e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45354 | 0.45354 | 0.45354 | 0.0 | 78.72 Neigh | 0.038768 | 0.038768 | 0.038768 | 0.0 | 6.73 Comm | 0.025629 | 0.025629 | 0.025629 | 0.0 | 4.45 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.05737 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 640717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640717 -389.45541 -389.45541 107.21907 8.355256 74.409707 238.89223 -389.45541 0 640800 -389.45673 -389.45673 -2.8964045 -4.3145411 -7.5823674 3.2076951 -389.45673 0 640900 -389.45673 -389.45673 -0.43812192 -0.57702354 0.032235771 -0.76957798 -389.45673 0 641000 -389.45673 -389.45673 -0.11332817 -0.56138448 -0.14782302 0.36922299 -389.45673 0 641100 -389.45673 -389.45673 0.0060775567 -0.0027885197 0.03383589 -0.0128147 -389.45673 0 641200 -389.45673 -389.45673 0.00051224777 0.0012926489 -0.001160556 0.0014046504 -389.45673 0 641300 -389.45673 -389.45673 0.00042509149 0.00040401385 0.00048041569 0.00039084495 -389.45673 0 641400 -389.45673 -389.45673 1.3512202e-06 3.0737999e-06 1.9069382e-06 -9.2707758e-07 -389.45673 0 641500 -389.45673 -389.45673 -1.6987793e-07 -1.2227572e-07 -2.5416086e-07 -1.3319721e-07 -389.45673 0 641539 -389.45673 -389.45673 -1.0767226e-08 -6.5277293e-09 -5.8338435e-10 -2.5190563e-08 -389.45673 0 Loop time of 0.713662 on 1 procs for 822 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 = -389.455411224 -389.456731699 -389.456731699 Force two-norm initial, final = 0.328293 3.31779e-11 Force max component initial, final = 0.283617 2.9905e-11 Final line search alpha, max atom move = 1 2.9905e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59599 | 0.59599 | 0.59599 | 0.0 | 83.51 Neigh | 0.031195 | 0.031195 | 0.031195 | 0.0 | 4.37 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 2.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.13 Other | | 0.06492 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 641539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641539 -389.39301 -389.39301 133.21728 -26.27827 90.3961 335.534 -389.39301 0 641600 -389.39487 -389.39487 -1.3030301 -0.79884028 -2.8608811 -0.24936877 -389.39487 0 641700 -389.3949 -389.3949 -0.29406951 -0.31128621 -0.089511338 -0.48141096 -389.3949 0 641800 -389.3949 -389.3949 -0.036588922 -0.034385628 0.0033732166 -0.078754353 -389.3949 0 641866 -389.3949 -389.3949 0.010008768 0.029958768 -0.010165791 0.010233328 -389.3949 0 Loop time of 0.359129 on 1 procs for 327 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 = -389.393011159 -389.394898027 -389.394898027 Force two-norm initial, final = 0.44387 5.19312e-05 Force max component initial, final = 0.398413 3.55843e-05 Final line search alpha, max atom move = 1 3.55843e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28244 | 0.28244 | 0.28244 | 0.0 | 78.65 Neigh | 0.040787 | 0.040787 | 0.040787 | 0.0 | 11.36 Comm | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 2.65 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.10 Other | | 0.02599 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 641866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641866 -389.32696 -389.32696 125.40981 -56.382817 75.111785 357.50046 -389.32696 0 641900 -389.3287 -389.3287 3.4855616 -1.7291407 9.7952701 2.3905554 -389.3287 0 642000 -389.32884 -389.32884 -0.38469044 -1.8211988 -0.011884553 0.67901202 -389.32884 0 642100 -389.32884 -389.32884 -0.10123729 -0.12017484 -0.066723589 -0.11681343 -389.32884 0 642200 -389.32884 -389.32884 0.00046597301 -0.0033593532 -0.0049807677 0.00973804 -389.32884 0 642300 -389.32884 -389.32884 0.01519394 0.018423964 0.014519984 0.01263787 -389.32884 0 642306 -389.32884 -389.32884 0.0040946974 0.0039411787 0.0045564068 0.0037865066 -389.32884 0 Loop time of 0.373975 on 1 procs for 440 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 = -389.326961549 -389.328844073 -389.328844073 Force two-norm initial, final = 0.466285 8.72739e-06 Force max component initial, final = 0.424578 5.41244e-06 Final line search alpha, max atom move = 1 5.41244e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29412 | 0.29412 | 0.29412 | 0.0 | 78.65 Neigh | 0.022584 | 0.022584 | 0.022584 | 0.0 | 6.04 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 3.08 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.012705 | 0.012705 | 0.012705 | 0.0 | 3.40 Other | | 0.03296 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 642306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642306 -389.26409 -389.26409 102.71655 -73.406205 57.322058 324.2338 -389.26409 0 642400 -389.26554 -389.26554 1.6917017 3.5515974 0.50978907 1.0137187 -389.26554 0 642500 -389.26555 -389.26555 0.24241805 0.09013287 0.13988784 0.49723345 -389.26555 0 642600 -389.26555 -389.26555 0.088206451 0.029910002 -0.11851103 0.35322038 -389.26555 0 642700 -389.26555 -389.26555 -0.0029859097 0.620265 -0.0087660077 -0.62045673 -389.26555 0 642800 -389.26555 -389.26555 0.084474651 0.081103219 0.033366656 0.13895408 -389.26555 0 642900 -389.26555 -389.26555 0.00082535308 0.0020259479 0.0047418261 -0.0042917148 -389.26555 0 643000 -389.26555 -389.26555 -0.0014796808 0.0069317751 -0.00086950752 -0.01050131 -389.26555 0 643100 -389.26555 -389.26555 -6.9144872e-06 -0.00012175821 0.00019810059 -9.7085835e-05 -389.26555 0 643200 -389.26555 -389.26555 -8.8370444e-09 -1.0362905e-08 -7.082028e-10 -1.5440025e-08 -389.26555 0 643300 -389.26555 -389.26555 -5.930703e-10 -2.4828405e-09 -1.3753231e-09 2.0789528e-09 -389.26555 0 643332 -389.26555 -389.26555 4.6294279e-09 7.884458e-09 3.4393299e-09 2.5644959e-09 -389.26555 0 Loop time of 0.996279 on 1 procs for 1026 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 = -389.264089212 -389.265551038 -389.265551038 Force two-norm initial, final = 0.423325 1.54898e-11 Force max component initial, final = 0.385143 9.36822e-12 Final line search alpha, max atom move = 1 9.36822e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78544 | 0.78544 | 0.78544 | 0.0 | 78.84 Neigh | 0.086295 | 0.086295 | 0.086295 | 0.0 | 8.66 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 2.44 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.11 Other | | 0.09898 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 643332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643332 -389.20969 -389.20969 104.32009 -30.669639 53.039479 290.59042 -389.20969 0 643400 -389.21077 -389.21077 2.5755318 3.5077779 4.5879539 -0.36913653 -389.21077 0 643500 -389.21079 -389.21079 0.075461397 0.034058944 0.10287685 0.089448393 -389.21079 0 643600 -389.21079 -389.21079 -0.43074721 -0.41487312 -0.25278683 -0.62458168 -389.21079 0 643700 -389.21079 -389.21079 0.035536321 0.012725739 0.1018081 -0.0079248737 -389.21079 0 643800 -389.21079 -389.21079 0.1850046 -0.0030302359 0.25165991 0.30638413 -389.21079 0 643900 -389.21079 -389.21079 0.10210244 0.11750636 0.11662929 0.072171649 -389.21079 0 643954 -389.21079 -389.21079 0.01923005 0.042780061 -0.0015248345 0.016434923 -389.21079 0 Loop time of 0.634004 on 1 procs for 622 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209689714 -389.210793841 -389.210793841 Force two-norm initial, final = 0.371601 7.74845e-05 Force max component initial, final = 0.345237 5.0836e-05 Final line search alpha, max atom move = 1 5.0836e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51514 | 0.51514 | 0.51514 | 0.0 | 81.25 Neigh | 0.039329 | 0.039329 | 0.039329 | 0.0 | 6.20 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 2.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.0643 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 50 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 : 643954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643954 -389.16778 -389.16778 112.18806 32.070354 38.017421 266.4764 -389.16778 0 644000 -389.16858 -389.16858 -57.05703 -16.435792 -88.072226 -66.663071 -389.16858 0 644100 -389.16861 -389.16861 -0.038935385 -0.51657094 0.059190478 0.3405743 -389.16861 0 644200 -389.16861 -389.16861 -0.35457912 -0.08874173 -0.41421182 -0.5607838 -389.16861 0 644300 -389.16861 -389.16861 0.24272572 0.63159214 0.12277962 -0.026194607 -389.16861 0 644400 -389.16861 -389.16861 -0.0055456591 0.024666657 -0.024656929 -0.016646705 -389.16861 0 644500 -389.16861 -389.16861 -0.00048984396 -0.0034306091 0.00097373827 0.00098733899 -389.16861 0 644514 -389.16861 -389.16861 -0.00022948862 -0.00025287605 -0.00020447262 -0.00023111719 -389.16861 0 Loop time of 0.4116 on 1 procs for 560 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 = -389.167777559 -389.168613056 -389.168613056 Force two-norm initial, final = 0.337158 5.14264e-07 Force max component initial, final = 0.316641 3.00525e-07 Final line search alpha, max atom move = 1 3.00525e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33705 | 0.33705 | 0.33705 | 0.0 | 81.89 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 4.95 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 3.25 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.04015 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 50 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 : 644514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644514 -389.13635 -389.13635 69.299943 -8.5653381 7.2433959 209.22177 -389.13635 0 644600 -389.13682 -389.13682 -1.9869984 -1.2712946 -2.3343397 -2.355361 -389.13682 0 644700 -389.13682 -389.13682 -0.51739806 -0.84535664 0.10725827 -0.81409582 -389.13682 0 644800 -389.13682 -389.13682 0.00018014299 -0.0013916653 0.00072632398 0.0012057703 -389.13682 0 644900 -389.13682 -389.13682 3.7817147e-06 -0.00038333805 0.0047746888 -0.0043800056 -389.13682 0 645000 -389.13682 -389.13682 0.00013876931 0.00010771039 0.00010158627 0.00020701126 -389.13682 0 645100 -389.13682 -389.13682 -2.4558239e-06 -2.4448546e-06 -2.5441165e-06 -2.3785007e-06 -389.13682 0 645141 -389.13682 -389.13682 -1.0428918e-08 -1.3171202e-08 -9.058059e-09 -9.0574927e-09 -389.13682 0 Loop time of 0.683525 on 1 procs for 627 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 = -389.13635098 -389.136823601 -389.136823601 Force two-norm initial, final = 0.259095 1.4145e-10 Force max component initial, final = 0.248649 2.90421e-11 Final line search alpha, max atom move = 1 2.90421e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56388 | 0.56388 | 0.56388 | 0.0 | 82.50 Neigh | 0.054334 | 0.054334 | 0.054334 | 0.0 | 7.95 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 2.27 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.04901 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 645141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645141 -389.11595 -389.11595 132.04733 160.52896 17.766211 217.84683 -389.11595 0 645200 -389.11638 -389.11638 -8.8091463 -8.8121671 -5.6996425 -11.915629 -389.11638 0 645300 -389.11639 -389.11639 1.0504178 0.98835332 1.3333983 0.82950168 -389.11639 0 645400 -389.11639 -389.11639 0.62613896 0.85704777 0.85355646 0.16781265 -389.11639 0 645500 -389.11639 -389.11639 -0.51783391 -0.70115494 -0.53306679 -0.31927998 -389.11639 0 645600 -389.11639 -389.11639 -0.033501877 0.029707709 -0.11612973 -0.014083613 -389.11639 0 645700 -389.11639 -389.11639 0.010886325 0.078224449 -0.035669928 -0.0098955468 -389.11639 0 645800 -389.11639 -389.11639 0.012620485 -0.015681536 -0.046790232 0.10033322 -389.11639 0 645900 -389.11639 -389.11639 -0.0043101866 -0.00088895602 -0.0056473543 -0.0063942494 -389.11639 0 646000 -389.11639 -389.11639 -0.0011257043 -0.0016168227 -0.00084519712 -0.00091509313 -389.11639 0 646100 -389.11639 -389.11639 -6.1977209e-06 -6.077852e-06 -2.4348465e-06 -1.0080464e-05 -389.11639 0 646200 -389.11639 -389.11639 -1.1142523e-07 -8.1025952e-08 -1.2985865e-07 -1.2339109e-07 -389.11639 0 646300 -389.11639 -389.11639 4.8681006e-09 1.0703463e-08 2.6226456e-08 -2.2325617e-08 -389.11639 0 646354 -389.11639 -389.11639 -2.2883169e-10 2.1937602e-10 -1.0685262e-09 1.6265511e-10 -389.11639 0 Loop time of 0.978459 on 1 procs for 1213 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 = -389.115945373 -389.116392444 -389.116392444 Force two-norm initial, final = 0.328187 2.14116e-12 Force max component initial, final = 0.258929 1.27046e-12 Final line search alpha, max atom move = 1 1.27046e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82016 | 0.82016 | 0.82016 | 0.0 | 83.82 Neigh | 0.017779 | 0.017779 | 0.017779 | 0.0 | 1.82 Comm | 0.029695 | 0.029695 | 0.029695 | 0.0 | 3.03 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.13 Other | | 0.1093 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646354 -389.10736 -389.10736 65.310408 44.042611 4.6698421 147.21877 -389.10736 0 646400 -389.10748 -389.10748 -46.723255 -33.113633 -65.722038 -41.334094 -389.10748 0 646500 -389.1075 -389.1075 0.013154718 -8.5788531e-05 0.023411388 0.016138554 -389.1075 0 646600 -389.1075 -389.1075 -0.00032678958 -0.013443888 -0.0027395809 0.015203101 -389.1075 0 646700 -389.1075 -389.1075 -0.082967683 -0.10632652 -0.070364956 -0.072211567 -389.1075 0 646800 -389.1075 -389.1075 0.016831033 0.019969911 0.012865841 0.017657348 -389.1075 0 646855 -389.1075 -389.1075 -2.4008168e-05 -6.3674348e-05 -1.2348436e-05 3.9982786e-06 -389.1075 0 Loop time of 0.353514 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107364614 -389.107499693 -389.107499693 Force two-norm initial, final = 0.184352 2.19024e-07 Force max component initial, final = 0.175015 7.57024e-08 Final line search alpha, max atom move = 1 7.57024e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29423 | 0.29423 | 0.29423 | 0.0 | 83.23 Neigh | 0.005337 | 0.005337 | 0.005337 | 0.0 | 1.51 Comm | 0.012458 | 0.012458 | 0.012458 | 0.0 | 3.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.15 Other | | 0.04085 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 16 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 : 646855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646855 -389.10762 -389.10762 -30.330432 -135.68117 -18.290669 62.980543 -389.10762 0 646900 -389.10769 -389.10769 -1.0642032 -0.29310484 -5.2126844 2.3131797 -389.10769 0 647000 -389.10769 -389.10769 0.083616352 0.23948298 0.0060178758 0.0053482025 -389.10769 0 647100 -389.10769 -389.10769 0.061677843 -0.011773212 0.04958393 0.14722281 -389.10769 0 647200 -389.10769 -389.10769 0.0094432803 -0.0049892112 0.02002081 0.013298242 -389.10769 0 647300 -389.10769 -389.10769 0.00012801599 -3.9841802e-06 0.00041524378 -2.7211642e-05 -389.10769 0 647400 -389.10769 -389.10769 2.8486727e-06 3.1651244e-06 3.2830071e-06 2.0978866e-06 -389.10769 0 647500 -389.10769 -389.10769 -2.2600717e-08 -7.512535e-08 -2.994939e-07 3.068171e-07 -389.10769 0 647600 -389.10769 -389.10769 2.1944627e-09 2.9729587e-09 2.7567954e-09 8.53634e-10 -389.10769 0 647627 -389.10769 -389.10769 -5.3198628e-10 -3.3736957e-09 1.837957e-09 -6.0220126e-11 -389.10769 0 Loop time of 0.594602 on 1 procs for 772 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 = -389.107617876 -389.107688294 -389.107688294 Force two-norm initial, final = 0.181186 6.23816e-12 Force max component initial, final = 0.161315 4.01167e-12 Final line search alpha, max atom move = 1 4.01167e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48876 | 0.48876 | 0.48876 | 0.0 | 82.20 Neigh | 0.0069637 | 0.0069637 | 0.0069637 | 0.0 | 1.17 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 3.16 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.14 Other | | 0.07905 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 647627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647627 -389.1202 -389.1202 -4.8137557 -65.220853 -5.4088171 56.188403 -389.1202 0 647700 -389.12032 -389.12032 0.12952137 1.879618 -1.3229028 -0.16815112 -389.12032 0 647800 -389.12032 -389.12032 -0.36214308 -0.38466808 -0.46142577 -0.2403354 -389.12032 0 647900 -389.12032 -389.12032 -0.11533141 -0.019546602 -0.15526066 -0.17118698 -389.12032 0 648000 -389.12032 -389.12032 -0.011218101 -0.035879382 -0.026960953 0.029186031 -389.12032 0 648100 -389.12032 -389.12032 4.0357622e-05 2.4754271e-05 -0.00047366873 0.00056998733 -389.12032 0 648179 -389.12032 -389.12032 8.0018406e-06 1.0606201e-05 8.5386267e-06 4.8606943e-06 -389.12032 0 Loop time of 0.35262 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120195937 -389.120318751 -389.120318751 Force two-norm initial, final = 0.111753 1.82581e-08 Force max component initial, final = 0.0775409 1.2611e-08 Final line search alpha, max atom move = 1 1.2611e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29686 | 0.29686 | 0.29686 | 0.0 | 84.19 Neigh | 0.0048285 | 0.0048285 | 0.0048285 | 0.0 | 1.37 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 3.34 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.15 Other | | 0.03852 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 648179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648179 -389.14331 -389.14331 45.399546 63.833577 2.3875611 69.977501 -389.14331 0 648200 -389.14346 -389.14346 -4.446632 -6.474498 -5.684388 -1.1810101 -389.14346 0 648300 -389.14347 -389.14347 -0.33001299 -0.20151734 1.5013448 -2.2898664 -389.14347 0 648400 -389.14347 -389.14347 -0.0016625481 -0.0010058962 -0.0014529423 -0.0025288057 -389.14347 0 648500 -389.14347 -389.14347 0.00020370977 0.00023572733 0.00020787813 0.00016752384 -389.14347 0 648600 -389.14347 -389.14347 8.1517204e-07 7.6315854e-06 -2.5224319e-05 2.003825e-05 -389.14347 0 648700 -389.14347 -389.14347 -4.6635737e-08 -5.611308e-08 -4.7103587e-08 -3.6690545e-08 -389.14347 0 648800 -389.14347 -389.14347 -3.8608048e-09 -7.2667258e-09 5.0927813e-09 -9.4084698e-09 -389.14347 0 648825 -389.14347 -389.14347 1.4429847e-08 1.1214798e-08 1.6815173e-08 1.5259569e-08 -389.14347 0 Loop time of 0.613813 on 1 procs for 646 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 = -389.143305866 -389.143470072 -389.143470072 Force two-norm initial, final = 0.124022 3.0426e-11 Force max component initial, final = 0.083196 1.99934e-11 Final line search alpha, max atom move = 1 1.99934e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 84.12 Neigh | 0.0061607 | 0.0061607 | 0.0061607 | 0.0 | 1.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 2.41 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.11 Other | | 0.07573 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 648825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648825 -389.1787 -389.1787 -21.317332 -25.743747 -29.216117 -8.9921332 -389.1787 0 648900 -389.17904 -389.17904 0.0076729873 -0.025396999 0.053948803 -0.0055328418 -389.17904 0 649000 -389.17904 -389.17904 0.002445469 -0.0041946101 0.015286835 -0.0037558173 -389.17904 0 649100 -389.17904 -389.17904 -0.0014701052 -0.0012345091 0.0021609549 -0.0053367615 -389.17904 0 649200 -389.17904 -389.17904 0.0046194915 0.0050284449 0.0047046859 0.0041253437 -389.17904 0 649300 -389.17904 -389.17904 -3.152471e-08 4.2508286e-07 4.7834992e-07 -9.9800692e-07 -389.17904 0 649334 -389.17904 -389.17904 1.425558e-06 2.2523159e-06 2.0022388e-06 2.2119391e-08 -389.17904 0 Loop time of 0.354342 on 1 procs for 509 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178699827 -389.179041805 -389.179041805 Force two-norm initial, final = 0.0896871 3.61757e-09 Force max component initial, final = 0.0347369 2.67799e-09 Final line search alpha, max atom move = 1 2.67799e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2969 | 0.2969 | 0.2969 | 0.0 | 83.79 Neigh | 0.0040555 | 0.0040555 | 0.0040555 | 0.0 | 1.14 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 3.45 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.15 Other | | 0.04052 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 10 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 : 649334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649334 -389.22406 -389.22406 -88.519377 -1.2103776 -55.397519 -208.95023 -389.22406 0 649400 -389.22487 -389.22487 0.62528716 -0.34720039 1.8148655 0.40819636 -389.22487 0 649500 -389.22489 -389.22489 0.07359295 0.016925954 0.14063449 0.063218406 -389.22489 0 649600 -389.22489 -389.22489 -0.0021629177 -0.0089435554 0.017928044 -0.015473242 -389.22489 0 649700 -389.22489 -389.22489 -0.0040456197 -0.0032943875 -0.0030350688 -0.0058074027 -389.22489 0 649733 -389.22489 -389.22489 -9.0419527e-07 1.0702171e-05 1.2800219e-05 -2.6214976e-05 -389.22489 0 Loop time of 0.28201 on 1 procs for 399 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 = -389.224062369 -389.224887111 -389.224887111 Force two-norm initial, final = 0.275818 1.64684e-07 Force max component initial, final = 0.248426 3.86763e-08 Final line search alpha, max atom move = 1 3.86763e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22509 | 0.22509 | 0.22509 | 0.0 | 79.82 Neigh | 0.016145 | 0.016145 | 0.016145 | 0.0 | 5.72 Comm | 0.010097 | 0.010097 | 0.010097 | 0.0 | 3.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.15 Other | | 0.03019 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 649733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649733 -389.2742 -389.2742 -90.921375 10.588741 -62.654565 -220.6983 -389.2742 0 649800 -389.27523 -389.27523 0.41007414 0.46378109 0.45350201 0.31293932 -389.27523 0 649900 -389.27524 -389.27524 0.7738046 0.66966708 1.6557129 -0.0039662088 -389.27524 0 650000 -389.27524 -389.27524 0.63954712 0.4470708 0.5356174 0.93595317 -389.27524 0 650100 -389.27524 -389.27524 0.56423348 1.0751114 1.383924 -0.76633497 -389.27524 0 650200 -389.27524 -389.27524 -0.059376885 0.0060584838 -0.14734387 -0.03684527 -389.27524 0 650300 -389.27524 -389.27524 -0.0013249755 -0.0010635496 -0.0021316915 -0.00077968523 -389.27524 0 650400 -389.27524 -389.27524 -0.00019393368 -0.0011370685 0.00016770501 0.0003875624 -389.27524 0 650484 -389.27524 -389.27524 -6.2369413e-06 -1.2305359e-06 -7.0924386e-06 -1.0387849e-05 -389.27524 0 Loop time of 0.549536 on 1 procs for 751 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 = -389.274202888 -389.275240052 -389.275240052 Force two-norm initial, final = 0.295274 1.26207e-07 Force max component initial, final = 0.26236 2.72995e-08 Final line search alpha, max atom move = 1 2.72995e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46766 | 0.46766 | 0.46766 | 0.0 | 85.10 Neigh | 0.0097876 | 0.0097876 | 0.0097876 | 0.0 | 1.78 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.07 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.14 Other | | 0.05429 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 650484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650484 -389.32448 -389.32448 -205.00717 -82.001507 -78.670621 -454.34937 -389.32448 0 650500 -389.32658 -389.32658 -90.865433 72.49267 -218.57889 -126.51008 -389.32658 0 650600 -389.32711 -389.32711 2.7267449 -3.8860184 -0.7353668 12.80162 -389.32711 0 650700 -389.32711 -389.32711 1.2544557 2.900868 1.5454629 -0.68296386 -389.32711 0 650800 -389.32711 -389.32711 1.1350423 3.1928146 1.1232156 -0.91090324 -389.32711 0 650900 -389.32712 -389.32712 -1.2724008 -1.3091088 -1.290711 -1.2173826 -389.32712 0 651000 -389.32712 -389.32712 0.022464924 0.053509562 0.0044882711 0.0093969399 -389.32712 0 651100 -389.32712 -389.32712 0.00074255719 0.00074523759 0.00082729481 0.00065513916 -389.32712 0 651200 -389.32712 -389.32712 -8.5093164e-07 -2.4736815e-05 2.116611e-06 2.0067409e-05 -389.32712 0 651300 -389.32712 -389.32712 -1.2112027e-08 3.2921375e-08 -1.1123947e-07 4.1982015e-08 -389.32712 0 651400 -389.32712 -389.32712 -9.602741e-09 -2.0064652e-08 -3.914939e-09 -4.8286315e-09 -389.32712 0 651436 -389.32712 -389.32712 -3.5605189e-09 -2.8825309e-09 -4.6365211e-09 -3.1625046e-09 -389.32712 0 Loop time of 0.719416 on 1 procs for 952 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 = -389.324481638 -389.327119127 -389.327119127 Force two-norm initial, final = 0.574107 8.36928e-12 Force max component initial, final = 0.540045 5.50837e-12 Final line search alpha, max atom move = 1 5.50837e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55814 | 0.55814 | 0.55814 | 0.0 | 77.58 Neigh | 0.067022 | 0.067022 | 0.067022 | 0.0 | 9.32 Comm | 0.02328 | 0.02328 | 0.02328 | 0.0 | 3.24 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.13 Other | | 0.06986 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 651436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651436 -389.37515 -389.37515 -187.45137 -72.399145 -80.843272 -409.11169 -389.37515 0 651500 -389.37727 -389.37727 8.6695508 13.286166 -9.4017354 22.124221 -389.37727 0 651600 -389.37734 -389.37734 0.076236077 0.11146014 0.070920423 0.046327669 -389.37734 0 651700 -389.37734 -389.37734 0.71023754 1.0045734 0.62229433 0.50384491 -389.37734 0 651800 -389.37734 -389.37734 -1.3619072 -1.213277 -1.684866 -1.1875786 -389.37734 0 651900 -389.37734 -389.37734 0.034311268 0.012674618 0.027614185 0.062645001 -389.37734 0 652000 -389.37734 -389.37734 1.4873632e-05 -9.4323789e-05 0.00025884312 -0.00011989844 -389.37734 0 652077 -389.37734 -389.37734 -1.1554327e-05 -2.2074911e-05 -2.41593e-05 1.157123e-05 -389.37734 0 Loop time of 0.532535 on 1 procs for 641 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 = -389.375154789 -389.377342293 -389.377342293 Force two-norm initial, final = 0.520738 4.30342e-08 Force max component initial, final = 0.486099 2.86951e-08 Final line search alpha, max atom move = 1 2.86951e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41018 | 0.41018 | 0.41018 | 0.0 | 77.02 Neigh | 0.042007 | 0.042007 | 0.042007 | 0.0 | 7.89 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 3.47 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.06111 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 118 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 : 652077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652077 -389.41498 -389.41498 -121.83033 -56.188153 -61.768759 -247.53406 -389.41498 0 652100 -389.41594 -389.41594 46.004944 36.065957 42.973687 58.97519 -389.41594 0 652200 -389.41603 -389.41603 -0.18947839 -0.10046549 -0.32726962 -0.14070005 -389.41603 0 652300 -389.41603 -389.41603 0.24490864 0.80933792 -0.52176627 0.44715425 -389.41603 0 652400 -389.41603 -389.41603 0.022563277 0.062112471 -0.070891611 0.07646897 -389.41603 0 652433 -389.41603 -389.41603 0.00054315289 0.00075840703 0.00061725542 0.00025379623 -389.41603 0 Loop time of 0.347168 on 1 procs for 356 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.414977242 -389.416029414 -389.416029414 Force two-norm initial, final = 0.326632 2.48109e-06 Force max component initial, final = 0.294026 9.00637e-07 Final line search alpha, max atom move = 0.5 4.50318e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28651 | 0.28651 | 0.28651 | 0.0 | 82.53 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 5.85 Comm | 0.009671 | 0.009671 | 0.009671 | 0.0 | 2.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.10 Other | | 0.03023 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 56 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 : 652433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652433 -389.43432 -389.43432 -40.884845 -44.1655 -18.937008 -59.552028 -389.43432 0 652500 -389.43452 -389.43452 0.078390623 -0.030930483 0.52692831 -0.26082596 -389.43452 0 652600 -389.43452 -389.43452 -0.8913087 -0.47800191 -0.87591468 -1.3200095 -389.43452 0 652700 -389.43452 -389.43452 -0.16750149 -0.17110615 -0.11167956 -0.21971875 -389.43452 0 652800 -389.43452 -389.43452 -0.40109309 -0.934509 -0.22829721 -0.040473053 -389.43452 0 652900 -389.43452 -389.43452 0.042246472 0.050393686 0.046985155 0.029360575 -389.43452 0 652907 -389.43452 -389.43452 0.019087165 0.011725449 0.019658106 0.02587794 -389.43452 0 Loop time of 0.326336 on 1 procs for 474 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 = -389.434316944 -389.43452355 -389.43452355 Force two-norm initial, final = 0.103921 4.13985e-05 Force max component initial, final = 0.0707237 3.07324e-05 Final line search alpha, max atom move = 1 3.07324e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26917 | 0.26917 | 0.26917 | 0.0 | 82.48 Neigh | 0.009789 | 0.009789 | 0.009789 | 0.0 | 3.00 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 3.34 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.16 Other | | 0.03587 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 652907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652907 -389.42974 -389.42974 -46.987132 -70.380239 4.3600167 -74.941175 -389.42974 0 653000 -389.42977 -389.42977 0.2262254 0.25706379 0.20167242 0.21994 -389.42977 0 653100 -389.42977 -389.42977 -0.09885521 0.10270485 0.10504108 -0.50431157 -389.42977 0 653200 -389.42977 -389.42977 0.20978311 0.13989713 0.21800745 0.27144476 -389.42977 0 653300 -389.42977 -389.42977 0.021033052 0.017575206 0.021484534 0.024039416 -389.42977 0 653400 -389.42977 -389.42977 -0.0012382344 -0.001425445 -0.0012479211 -0.0010413373 -389.42977 0 653500 -389.42977 -389.42977 3.4687154e-06 3.7061325e-05 -5.5352638e-05 2.869746e-05 -389.42977 0 653600 -389.42977 -389.42977 2.0952072e-06 2.0599485e-06 2.4216141e-06 1.8040589e-06 -389.42977 0 653700 -389.42977 -389.42977 8.5862756e-09 1.2208447e-07 -7.6107651e-11 -9.6249537e-08 -389.42977 0 653800 -389.42977 -389.42977 6.7833822e-09 1.6329946e-08 2.0324085e-09 1.9877923e-09 -389.42977 0 653818 -389.42977 -389.42977 1.1193031e-08 2.8635929e-08 -1.4966607e-08 1.9909771e-08 -389.42977 0 Loop time of 0.727362 on 1 procs for 911 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 = -389.429738979 -389.429770296 -389.429770296 Force two-norm initial, final = 0.122537 4.66076e-11 Force max component initial, final = 0.0889929 3.40047e-11 Final line search alpha, max atom move = 1 3.40047e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60172 | 0.60172 | 0.60172 | 0.0 | 82.73 Neigh | 0.0079484 | 0.0079484 | 0.0079484 | 0.0 | 1.09 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 2.95 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.13 Other | | 0.09509 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 653818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653818 -389.39643 -389.39643 25.677674 -6.4455806 50.990548 32.488055 -389.39643 0 653900 -389.39699 -389.39699 -0.000908338 -0.058323328 0.025631386 0.029966928 -389.39699 0 654000 -389.39699 -389.39699 8.1752744e-05 -0.00087925537 -0.0014101357 0.0025346493 -389.39699 0 654100 -389.39699 -389.39699 -3.2722274e-05 0.0012466145 -0.00057750868 -0.00076727264 -389.39699 0 654135 -389.39699 -389.39699 2.4169117e-06 0.00031760094 -0.00015833297 -0.00015201723 -389.39699 0 Loop time of 0.203754 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396429428 -389.396987598 -389.396987598 Force two-norm initial, final = 0.122638 5.48106e-07 Force max component initial, final = 0.0605475 3.77162e-07 Final line search alpha, max atom move = 1 3.77162e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17267 | 0.17267 | 0.17267 | 0.0 | 84.75 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.37 Comm | 0.0068753 | 0.0068753 | 0.0068753 | 0.0 | 3.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.16 Other | | 0.02307 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 654135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654135 -389.33326 -389.33326 207.89095 152.39859 108.92068 362.35358 -389.33326 0 654200 -389.33604 -389.33604 3.0761548 1.2583792 5.2183104 2.7517749 -389.33604 0 654300 -389.33606 -389.33606 -0.60942999 -1.0348538 -0.44355628 -0.34987987 -389.33606 0 654400 -389.33606 -389.33606 -0.1261096 -0.20710009 -0.057513393 -0.11371531 -389.33606 0 654500 -389.33606 -389.33606 0.17964795 0.93147757 0.36047655 -0.75301026 -389.33606 0 654600 -389.33606 -389.33606 -0.00036125876 0.0085664331 -0.0020092827 -0.0076409268 -389.33606 0 654700 -389.33606 -389.33606 0.0024355141 0.0021777154 0.0030767632 0.0020520638 -389.33606 0 654800 -389.33606 -389.33606 -9.2747021e-05 -0.00011280685 -8.9073161e-05 -7.6361053e-05 -389.33606 0 654900 -389.33606 -389.33606 -2.8257881e-07 -3.9214445e-07 -1.9104801e-07 -2.6454397e-07 -389.33606 0 654973 -389.33606 -389.33606 2.030483e-08 1.7729387e-08 2.1724082e-08 2.146102e-08 -389.33606 0 Loop time of 0.587033 on 1 procs for 838 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333258207 -389.336061532 -389.336061532 Force two-norm initial, final = 0.526496 4.99085e-11 Force max component initial, final = 0.430282 2.58007e-11 Final line search alpha, max atom move = 1 2.58007e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47885 | 0.47885 | 0.47885 | 0.0 | 81.57 Neigh | 0.020855 | 0.020855 | 0.020855 | 0.0 | 3.55 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 3.53 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.15 Other | | 0.06558 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 654973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654973 -389.24607 -389.24607 243.59088 119.21559 58.99855 552.55851 -389.24607 0 655000 -389.25054 -389.25054 20.376097 16.938069 12.738107 31.452114 -389.25054 0 655100 -389.25079 -389.25079 0.76949963 -1.7390849 3.0729842 0.97459966 -389.25079 0 655200 -389.2508 -389.2508 -0.074132406 -0.025565259 -0.065855451 -0.13097651 -389.2508 0 655300 -389.2508 -389.2508 -0.65232229 -0.76594874 -0.75632481 -0.43469332 -389.2508 0 655400 -389.2508 -389.2508 0.0014026348 0.0029570513 0.0034564686 -0.0022056155 -389.2508 0 655488 -389.2508 -389.2508 0.00072868115 0.0038130598 0.0009475701 -0.0025745864 -389.2508 0 Loop time of 0.480508 on 1 procs for 515 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 = -389.246072216 -389.250799818 -389.250799818 Force two-norm initial, final = 0.725154 6.14456e-06 Force max component initial, final = 0.656315 4.53111e-06 Final line search alpha, max atom move = 1 4.53111e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36914 | 0.36914 | 0.36914 | 0.0 | 76.82 Neigh | 0.047408 | 0.047408 | 0.047408 | 0.0 | 9.87 Comm | 0.014016 | 0.014016 | 0.014016 | 0.0 | 2.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.11 Other | | 0.04931 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 655488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655488 -389.14011 -389.14011 330.56155 155.69823 104.28665 731.69977 -389.14011 0 655500 -389.14623 -389.14623 -40.319376 -36.802973 -21.923593 -62.231562 -389.14623 0 655600 -389.14731 -389.14731 -1.4798926 -2.064918 -1.9001883 -0.47457161 -389.14731 0 655700 -389.14734 -389.14734 -3.5758324 -4.2163233 -1.0393854 -5.4717884 -389.14734 0 655800 -389.14734 -389.14734 -0.69276238 -0.058518814 -2.5237711 0.50400282 -389.14734 0 655900 -389.14734 -389.14734 0.0161944 0.016427203 0.016290138 0.01586586 -389.14734 0 656000 -389.14734 -389.14734 0.016516345 0.048483085 -0.025163657 0.026229606 -389.14734 0 656100 -389.14734 -389.14734 0.019665374 0.018139178 0.020256197 0.020600747 -389.14734 0 656183 -389.14734 -389.14734 -0.0035023119 -0.0024031892 -0.0039342172 -0.0041695293 -389.14734 0 Loop time of 0.712888 on 1 procs for 695 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140109932 -389.147344409 -389.147344409 Force two-norm initial, final = 0.951555 1.27876e-05 Force max component initial, final = 0.869362 4.95352e-06 Final line search alpha, max atom move = 1 4.95352e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 80.00 Neigh | 0.038654 | 0.038654 | 0.038654 | 0.0 | 5.42 Comm | 0.01928 | 0.01928 | 0.01928 | 0.0 | 2.70 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.08377 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 106 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 : 656183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656183 -389.02638 -389.02638 390.52567 178.38439 156.49411 836.69851 -389.02638 0 656200 -389.03419 -389.03419 -22.394265 -21.766816 -21.260195 -24.155785 -389.03419 0 656300 -389.03541 -389.03541 -1.2836776 5.3363793 -2.7013174 -6.4860948 -389.03541 0 656400 -389.03548 -389.03548 3.7293656 5.4130031 2.6111279 3.1639659 -389.03548 0 656500 -389.03548 -389.03548 0.33805382 0.61102162 0.028895913 0.37424393 -389.03548 0 656600 -389.03548 -389.03548 0.0071801552 0.0078529259 0.019832782 -0.0061452425 -389.03548 0 656700 -389.03548 -389.03548 0.017835997 -0.0090812109 0.053691107 0.0088980961 -389.03548 0 656800 -389.03548 -389.03548 0.016225236 -0.0196413 0.031889599 0.036427409 -389.03548 0 656900 -389.03548 -389.03548 0.00020210605 -0.0022588463 -0.0044763354 0.0073414999 -389.03548 0 656930 -389.03548 -389.03548 0.017870151 0.018182201 0.01878305 0.016645201 -389.03548 0 Loop time of 0.916234 on 1 procs for 747 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 = -389.02638047 -389.03548046 -389.03548046 Force two-norm initial, final = 1.08732 4.38205e-05 Force max component initial, final = 0.994573 2.2339e-05 Final line search alpha, max atom move = 1 2.2339e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63877 | 0.63877 | 0.63877 | 0.0 | 69.72 Neigh | 0.081424 | 0.081424 | 0.081424 | 0.0 | 8.89 Comm | 0.046858 | 0.046858 | 0.046858 | 0.0 | 5.11 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.1483 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 142 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656930 -388.91624 -388.91624 424.3024 254.63845 134.19988 884.06887 -388.91624 0 657000 -388.9268 -388.9268 2.4092791 -8.4506983 10.05402 5.6245159 -388.9268 0 657100 -388.92718 -388.92718 1.5258397 1.6960088 0.76837744 2.1131328 -388.92718 0 657200 -388.92718 -388.92718 0.79073724 0.75853643 0.88732943 0.72634588 -388.92718 0 657300 -388.92718 -388.92718 -0.040243777 0.015250247 -0.0037277433 -0.13225384 -388.92718 0 657400 -388.92718 -388.92718 -0.028160368 -0.086645398 0.053675507 -0.051511214 -388.92718 0 657500 -388.92718 -388.92718 -0.020628219 0.028255072 -0.048254247 -0.041885483 -388.92718 0 657600 -388.92718 -388.92718 -0.029429909 -0.016728164 -0.018411778 -0.053149783 -388.92718 0 657700 -388.92718 -388.92718 -3.5963853e-05 -0.0019081774 -1.0720396e-05 0.0018110062 -388.92718 0 657800 -388.92718 -388.92718 -6.1057233e-07 -5.6943635e-07 -7.4102434e-07 -5.212563e-07 -388.92718 0 657900 -388.92718 -388.92718 -6.2928049e-08 -7.5910094e-08 -1.1671109e-07 3.8370376e-09 -388.92718 0 657908 -388.92718 -388.92718 1.8000616e-08 1.6303843e-08 1.4218387e-08 2.3479618e-08 -388.92718 0 Loop time of 1.06552 on 1 procs for 978 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 = -388.916242726 -388.927184157 -388.927184157 Force two-norm initial, final = 1.15485 4.76738e-11 Force max component initial, final = 1.05152 2.79236e-11 Final line search alpha, max atom move = 1 2.79236e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83168 | 0.83168 | 0.83168 | 0.0 | 78.05 Neigh | 0.07238 | 0.07238 | 0.07238 | 0.0 | 6.79 Comm | 0.046202 | 0.046202 | 0.046202 | 0.0 | 4.34 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.10 Other | | 0.114 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 657908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657908 -388.89335 -388.89335 178.06729 44.166477 152.04753 337.98786 -388.89335 0 658000 -388.89469 -388.89469 -0.46432612 -1.2581102 2.996155 -3.1310232 -388.89469 0 658100 -388.89472 -388.89472 -0.67734825 -1.2714563 0.0543076 -0.81489609 -388.89472 0 658200 -388.89472 -388.89472 -0.42858006 -0.29452809 -0.16568004 -0.82553205 -388.89472 0 658300 -388.89472 -388.89472 -0.0020496932 -0.050681091 0.034000457 0.010531554 -388.89472 0 658363 -388.89472 -388.89472 -0.0070162153 -0.0069538158 -0.0010649286 -0.013029901 -388.89472 0 Loop time of 0.336195 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893351021 -388.894716387 -388.894716387 Force two-norm initial, final = 0.456886 2.36458e-05 Force max component initial, final = 0.402357 1.55115e-05 Final line search alpha, max atom move = 1 1.55115e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26039 | 0.26039 | 0.26039 | 0.0 | 77.45 Neigh | 0.026887 | 0.026887 | 0.026887 | 0.0 | 8.00 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 3.74 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.15 Other | | 0.03579 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658363 -388.79496 -388.79496 427.48002 350.54702 142.11332 789.7797 -388.79496 0 658400 -388.80402 -388.80402 -174.75965 -230.19805 -68.134589 -225.94632 -388.80402 0 658500 -388.8046 -388.8046 -1.0796326 -0.96582417 -3.0146211 0.7415475 -388.8046 0 658600 -388.80463 -388.80463 -2.6460414 -1.8448636 -3.8176808 -2.2755797 -388.80463 0 658700 -388.80463 -388.80463 -0.79178557 -0.54656659 -0.83267594 -0.99611418 -388.80463 0 658800 -388.80463 -388.80463 -0.016711069 -0.12936834 -0.043660347 0.12289548 -388.80463 0 658868 -388.80463 -388.80463 -0.0030423844 -0.0019472578 -0.010785546 0.0036056505 -388.80463 0 Loop time of 0.388649 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794956272 -388.804634031 -388.804634031 Force two-norm initial, final = 1.08591 3.29721e-05 Force max component initial, final = 0.940487 1.28548e-05 Final line search alpha, max atom move = 1 1.28548e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2904 | 0.2904 | 0.2904 | 0.0 | 74.72 Neigh | 0.042961 | 0.042961 | 0.042961 | 0.0 | 11.05 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.14 Other | | 0.03977 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 658868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658868 -388.72065 -388.72065 354.61035 275.16643 118.24494 670.41967 -388.72065 0 658900 -388.72823 -388.72823 -7.9243106 -27.996004 21.235373 -17.0123 -388.72823 0 659000 -388.72923 -388.72923 0.022379182 -1.6263464 -2.2648864 3.9583703 -388.72923 0 659100 -388.72926 -388.72926 -0.080747423 -0.38091416 -0.065930227 0.20460212 -388.72926 0 659200 -388.72926 -388.72926 0.87734841 0.99341729 0.43384397 1.204784 -388.72926 0 659300 -388.72926 -388.72926 0.24097481 0.26148451 0.20073283 0.2607071 -388.72926 0 659400 -388.72926 -388.72926 -0.0089616592 -0.0079131983 -0.012847124 -0.0061246549 -388.72926 0 659500 -388.72926 -388.72926 -3.2335209e-05 1.3012983e-05 -0.00049961955 0.00038960094 -388.72926 0 659600 -388.72926 -388.72926 -1.6184191e-08 3.1034485e-07 -2.57342e-07 -1.0155542e-07 -388.72926 0 659700 -388.72926 -388.72926 -3.9982254e-09 -1.0738835e-07 1.5809254e-08 7.958442e-08 -388.72926 0 659800 -388.72926 -388.72926 -7.8426053e-11 5.4232144e-08 -4.9357447e-08 -5.1099751e-09 -388.72926 0 659845 -388.72926 -388.72926 3.2248265e-09 -5.7083321e-09 -1.0627288e-08 2.60101e-08 -388.72926 0 Loop time of 0.875708 on 1 procs for 977 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 = -388.720650252 -388.729262792 -388.729262792 Force two-norm initial, final = 0.912003 3.44855e-11 Force max component initial, final = 0.798994 3.09965e-11 Final line search alpha, max atom move = 1 3.09965e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 76.27 Neigh | 0.069399 | 0.069399 | 0.069399 | 0.0 | 7.92 Comm | 0.036547 | 0.036547 | 0.036547 | 0.0 | 4.17 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.12 Other | | 0.1007 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659845 -388.66391 -388.66391 283.24052 251.5596 70.450986 527.71097 -388.66391 0 659900 -388.67144 -388.67144 -10.523053 -9.9529213 -8.1415167 -13.474721 -388.67144 0 660000 -388.67257 -388.67257 -6.6513041 -27.476692 15.678709 -8.1559286 -388.67257 0 660100 -388.6726 -388.6726 0.93101728 1.3643799 2.6510215 -1.2223496 -388.6726 0 660200 -388.67261 -388.67261 -0.020827987 0.08472043 -0.084062065 -0.063142326 -388.67261 0 660300 -388.67261 -388.67261 0.023060661 0.0234872 0.021310644 0.024384138 -388.67261 0 660400 -388.67261 -388.67261 0.011850297 0.037858941 0.027780452 -0.030088501 -388.67261 0 660430 -388.67261 -388.67261 0.0026052794 0.0013031588 0.0039324836 0.0025801959 -388.67261 0 Loop time of 0.655663 on 1 procs for 585 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 = -388.663910254 -388.672607553 -388.672607553 Force two-norm initial, final = 0.733111 1.04485e-05 Force max component initial, final = 0.629439 4.69621e-06 Final line search alpha, max atom move = 1 4.69621e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4808 | 0.4808 | 0.4808 | 0.0 | 73.33 Neigh | 0.043961 | 0.043961 | 0.043961 | 0.0 | 6.70 Comm | 0.060384 | 0.060384 | 0.060384 | 0.0 | 9.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.06977 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14239 ave 14239 max 14239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14239 Ave neighs/atom = 122.75 Neighbor list builds = 118 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 : 660430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660430 -388.62835 -388.62835 176.82037 222.47688 -9.1937047 317.17792 -388.62835 0 660500 -388.63329 -388.63329 -9.3075324 -21.890003 -8.1289914 2.0963971 -388.63329 0 660600 -388.63346 -388.63346 5.4140279 3.8964502 15.685359 -3.339725 -388.63346 0 660700 -388.63347 -388.63347 -6.2879273 -7.2316719 -5.2616844 -6.3704256 -388.63347 0 660800 -388.63347 -388.63347 -0.019632435 0.0087829552 -0.07389748 0.0062172194 -388.63347 0 660900 -388.63347 -388.63347 -0.024654272 -0.011547677 -0.047679753 -0.014735386 -388.63347 0 661000 -388.63347 -388.63347 -0.0015195153 -0.0055890975 0.0011048502 -7.4298597e-05 -388.63347 0 661100 -388.63347 -388.63347 -0.0019835963 -0.003027261 -0.00082886987 -0.0020946579 -388.63347 0 661200 -388.63347 -388.63347 0.00012037201 0.00050007628 -0.0002386446 9.9684355e-05 -388.63347 0 661201 -388.63347 -388.63347 -0.00090715274 -0.00049144212 -0.0013586224 -0.0008713937 -388.63347 0 Loop time of 0.566423 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628350502 -388.633468479 -388.633468479 Force two-norm initial, final = 0.486041 2.01829e-06 Force max component initial, final = 0.378699 1.62366e-06 Final line search alpha, max atom move = 1 1.62366e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4397 | 0.4397 | 0.4397 | 0.0 | 77.63 Neigh | 0.044225 | 0.044225 | 0.044225 | 0.0 | 7.81 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.71 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.14 Other | | 0.06053 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661201 -388.60675 -388.60675 224.76112 317.98718 -46.091515 402.38769 -388.60675 0 661300 -388.61137 -388.61137 -41.079843 -32.490517 -42.721816 -48.027197 -388.61137 0 661400 -388.61162 -388.61162 -1.1161264 -0.0084929585 0.71361923 -4.0535055 -388.61162 0 661500 -388.61163 -388.61163 0.19588219 0.2302783 0.44278964 -0.085421359 -388.61163 0 661600 -388.61163 -388.61163 -0.030016526 0.0029513674 -0.031551458 -0.061449486 -388.61163 0 661700 -388.61163 -388.61163 -0.18483352 -0.32830345 -0.25051139 0.024314287 -388.61163 0 661800 -388.61163 -388.61163 -0.043665199 0.0095415909 -0.029238037 -0.11129915 -388.61163 0 661900 -388.61163 -388.61163 -0.047290266 -0.032387267 -0.048473124 -0.061010407 -388.61163 0 662000 -388.61163 -388.61163 -0.00011456529 -0.001284929 -0.0012087355 0.0021499686 -388.61163 0 662100 -388.61163 -388.61163 -1.0544705e-05 -4.6748775e-06 -2.2079474e-05 -4.8797643e-06 -388.61163 0 662200 -388.61163 -388.61163 -3.25098e-07 -8.3905367e-08 -8.0318002e-07 -8.820863e-08 -388.61163 0 662300 -388.61163 -388.61163 -1.9876754e-08 -1.9079743e-08 -1.9357473e-08 -2.1193045e-08 -388.61163 0 662304 -388.61163 -388.61163 -1.9914562e-09 -2.536016e-09 9.8786359e-11 -3.5371388e-09 -388.61163 0 Loop time of 0.911184 on 1 procs for 1103 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606752059 -388.611632419 -388.611632419 Force two-norm initial, final = 0.628642 1.88815e-11 Force max component initial, final = 0.480782 4.77603e-12 Final line search alpha, max atom move = 1 4.77603e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68938 | 0.68938 | 0.68938 | 0.0 | 75.66 Neigh | 0.036721 | 0.036721 | 0.036721 | 0.0 | 4.03 Comm | 0.06887 | 0.06887 | 0.06887 | 0.0 | 7.56 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.12 Other | | 0.1149 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 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 : 662304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662304 -388.60454 -388.60454 167.87276 218.0336 -28.694558 314.27924 -388.60454 0 662400 -388.60981 -388.60981 20.017024 -5.4909214 30.320734 35.221258 -388.60981 0 662500 -388.6115 -388.6115 -6.8744466 -17.924908 4.1823929 -6.8808247 -388.6115 0 662600 -388.61161 -388.61161 -31.404969 -32.180046 -22.518596 -39.516264 -388.61161 0 662700 -388.61163 -388.61163 0.91817957 2.1619426 0.0010021763 0.5915939 -388.61163 0 662800 -388.61163 -388.61163 0.016650171 0.028033397 0.21252568 -0.19060857 -388.61163 0 662900 -388.61163 -388.61163 0.015478611 0.01018156 -0.0059752729 0.042229546 -388.61163 0 662992 -388.61163 -388.61163 -0.018079237 -0.016719283 -0.017840433 -0.019677995 -388.61163 0 Loop time of 0.481465 on 1 procs for 688 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 = -388.604540531 -388.611630274 -388.611630274 Force two-norm initial, final = 0.466401 3.77096e-05 Force max component initial, final = 0.375856 2.35223e-05 Final line search alpha, max atom move = 1 2.35223e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34248 | 0.34248 | 0.34248 | 0.0 | 71.13 Neigh | 0.072253 | 0.072253 | 0.072253 | 0.0 | 15.01 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 4.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04673 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662992 -388.61399 -388.61399 -13.371566 34.02787 -16.569939 -57.572629 -388.61399 0 663000 -388.61401 -388.61401 -2.0207048 4.5537456 -13.647177 3.0313169 -388.61401 0 663100 -388.61403 -388.61403 -1.4371126 -1.7076387 -0.35019938 -2.2534999 -388.61403 0 663200 -388.61403 -388.61403 0.094505134 -0.34924727 0.32700733 0.30575534 -388.61403 0 663300 -388.61403 -388.61403 0.087324312 0.085498329 -0.092537734 0.26901234 -388.61403 0 663400 -388.61403 -388.61403 0.060051434 -0.030270878 0.12619258 0.084232597 -388.61403 0 663500 -388.61403 -388.61403 0.0088766913 -0.022567403 0.029780671 0.019416805 -388.61403 0 663600 -388.61403 -388.61403 0.0013770134 0.0055283183 -0.018777648 0.017380369 -388.61403 0 663700 -388.61403 -388.61403 0.12028412 0.13352907 0.16629487 0.061028419 -388.61403 0 663800 -388.61403 -388.61403 -0.00056881221 -0.0017746551 0.00056075444 -0.00049253602 -388.61403 0 663900 -388.61403 -388.61403 0.00012526167 9.5151861e-05 0.00022042313 6.0210002e-05 -388.61403 0 664000 -388.61403 -388.61403 3.3741898e-07 3.1548124e-07 2.44228e-07 4.5254771e-07 -388.61403 0 664100 -388.61403 -388.61403 4.8523987e-08 3.4200275e-08 6.5151668e-08 4.6220018e-08 -388.61403 0 664178 -388.61403 -388.61403 3.3312822e-08 8.9885983e-09 1.9542767e-08 7.14071e-08 -388.61403 0 Loop time of 0.75063 on 1 procs for 1186 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 = -388.61399224 -388.614031299 -388.614031299 Force two-norm initial, final = 0.0835297 9.29406e-11 Force max component initial, final = 0.0690129 8.56012e-11 Final line search alpha, max atom move = 1 8.56012e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62676 | 0.62676 | 0.62676 | 0.0 | 83.50 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 1.52 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 3.50 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.15 Other | | 0.08485 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 664178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664178 -388.61397 -388.61397 -55.393774 -16.7825 1.9625798 -151.3614 -388.61397 0 664200 -388.61427 -388.61427 11.791159 17.501488 24.186523 -6.3145342 -388.61427 0 664300 -388.61468 -388.61468 -20.703079 -32.866816 -22.767436 -6.474985 -388.61468 0 664400 -388.61469 -388.61469 1.494421 2.8474577 1.3057195 0.33008584 -388.61469 0 664500 -388.61469 -388.61469 1.4187596 -0.18195928 2.0611796 2.3770585 -388.61469 0 664600 -388.6147 -388.6147 0.051776157 0.00079579581 -0.30733673 0.4618694 -388.6147 0 664700 -388.6147 -388.6147 -0.066638473 -0.08508426 -0.060192636 -0.054638524 -388.6147 0 664800 -388.6147 -388.6147 0.00029525388 0.0011600716 -0.00045541766 0.00018110769 -388.6147 0 664900 -388.6147 -388.6147 -0.0001486378 -0.00015167087 -0.00012870362 -0.00016553891 -388.6147 0 665000 -388.6147 -388.6147 3.5168103e-09 1.9686724e-07 -1.0675232e-07 -7.9564497e-08 -388.6147 0 665078 -388.6147 -388.6147 3.7813046e-09 3.5895226e-09 4.6876021e-09 3.066789e-09 -388.6147 0 Loop time of 0.630998 on 1 procs for 900 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 = -388.613973663 -388.614698717 -388.614698717 Force two-norm initial, final = 0.183657 1.06222e-11 Force max component initial, final = 0.181416 5.61529e-12 Final line search alpha, max atom move = 1 5.61529e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50555 | 0.50555 | 0.50555 | 0.0 | 80.12 Neigh | 0.036219 | 0.036219 | 0.036219 | 0.0 | 5.74 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 3.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.15 Other | | 0.06577 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 665078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665078 -388.61443 -388.61443 -91.653266 -67.679145 10.955966 -218.23662 -388.61443 0 665100 -388.61519 -388.61519 195.86233 162.19119 144.64968 280.74611 -388.61519 0 665200 -388.61581 -388.61581 -0.91961178 -1.7887395 -0.47974238 -0.49035346 -388.61581 0 665300 -388.61582 -388.61582 -0.48978038 -0.41154716 -0.37953579 -0.67825818 -388.61582 0 665400 -388.61583 -388.61583 0.31381298 0.28139164 0.33628771 0.32375961 -388.61583 0 665500 -388.61583 -388.61583 -0.0026577871 0.0033695865 -0.012501601 0.0011586534 -388.61583 0 665600 -388.61583 -388.61583 0.014793201 0.033833023 0.011434494 -0.00088791249 -388.61583 0 665700 -388.61583 -388.61583 -0.00070723523 -0.0014165054 0.00043717747 -0.0011423777 -388.61583 0 665786 -388.61583 -388.61583 -2.6793538e-06 -2.72405e-06 -2.7692733e-06 -2.5447379e-06 -388.61583 0 Loop time of 0.472506 on 1 procs for 708 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.61443471 -388.615825499 -388.615825499 Force two-norm initial, final = 0.277872 8.54709e-09 Force max component initial, final = 0.261433 3.31529e-09 Final line search alpha, max atom move = 0.5 1.65765e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38232 | 0.38232 | 0.38232 | 0.0 | 80.91 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 4.37 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 3.51 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.28 Other | | 0.05152 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14094 ave 14094 max 14094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14094 Ave neighs/atom = 121.5 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 : 665786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665786 -388.61862 -388.61862 -253.74728 -313.27354 -49.390219 -398.57809 -388.61862 0 665800 -388.62117 -388.62117 135.26377 -22.516842 314.29804 114.0101 -388.62117 0 665900 -388.62319 -388.62319 14.145761 15.81495 13.854307 12.768027 -388.62319 0 666000 -388.62322 -388.62322 -0.008423 -0.32433924 -0.055957975 0.35502821 -388.62322 0 666100 -388.62322 -388.62322 -0.034016354 0.30547878 -0.45161196 0.044084117 -388.62322 0 666200 -388.62322 -388.62322 -0.26277091 -0.45515266 -0.66003369 0.32687361 -388.62322 0 666300 -388.62322 -388.62322 0.070333848 0.086144923 0.14138258 -0.016525956 -388.62322 0 666400 -388.62322 -388.62322 0.045453139 0.039616225 0.062589703 0.034153488 -388.62322 0 666500 -388.62322 -388.62322 0.02399461 0.028753683 0.022597568 0.02063258 -388.62322 0 666600 -388.62322 -388.62322 -0.00076978331 -0.00074343435 -0.00083800985 -0.00072790573 -388.62322 0 666700 -388.62322 -388.62322 -2.4464034e-06 -2.3235391e-07 -9.4090155e-06 2.3021593e-06 -388.62322 0 666800 -388.62322 -388.62322 -1.2437407e-08 8.1133507e-08 -3.2796967e-07 2.0952394e-07 -388.62322 0 666900 -388.62322 -388.62322 6.4406047e-10 3.1563736e-08 -7.5149189e-08 4.5517634e-08 -388.62322 0 667000 -388.62322 -388.62322 2.4394434e-08 2.8709214e-08 2.8125737e-08 1.6348351e-08 -388.62322 0 667066 -388.62322 -388.62322 1.5230805e-09 3.5974045e-09 3.1337753e-09 -2.1619382e-09 -388.62322 0 Loop time of 1.07965 on 1 procs for 1280 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 = -388.618615098 -388.62321832 -388.62321832 Force two-norm initial, final = 0.619113 7.50678e-12 Force max component initial, final = 0.477203 4.3045e-12 Final line search alpha, max atom move = 1 4.3045e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87056 | 0.87056 | 0.87056 | 0.0 | 80.63 Neigh | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.37 Comm | 0.043319 | 0.043319 | 0.043319 | 0.0 | 4.01 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.12 Other | | 0.1387 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 667066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667066 -388.64077 -388.64077 -317.02054 -380.1875 -70.233252 -500.64086 -388.64077 0 667100 -388.64878 -388.64878 42.591462 94.530986 128.34484 -95.101439 -388.64878 0 667200 -388.65054 -388.65054 30.456425 31.346076 31.682027 28.341171 -388.65054 0 667300 -388.65079 -388.65079 -3.7281122 -6.635921 -4.8102886 0.26187291 -388.65079 0 667400 -388.65079 -388.65079 -0.41512297 -0.34204063 -0.43246903 -0.47085925 -388.65079 0 667500 -388.65079 -388.65079 0.06022196 0.10497971 0.1930503 -0.11736413 -388.65079 0 667600 -388.65079 -388.65079 0.13171561 0.19526792 0.094762223 0.10511669 -388.65079 0 667700 -388.65079 -388.65079 -0.02333636 0.01105944 -0.02880103 -0.052267492 -388.65079 0 667800 -388.65079 -388.65079 0.15611572 0.33143767 -0.019024766 0.15593425 -388.65079 0 667900 -388.65079 -388.65079 0.0095887072 0.030416581 -0.038477854 0.036827396 -388.65079 0 668000 -388.65079 -388.65079 -0.01266558 -0.023057303 -0.025362995 0.010423557 -388.65079 0 668100 -388.65079 -388.65079 0.017774376 0.0083590274 0.027193412 0.017770688 -388.65079 0 668200 -388.65079 -388.65079 4.2740579e-06 0.00014251638 -0.00014121569 1.1521477e-05 -388.65079 0 668300 -388.65079 -388.65079 -1.9342442e-05 -1.9888031e-05 -2.4079202e-05 -1.4060094e-05 -388.65079 0 668400 -388.65079 -388.65079 2.3758721e-07 2.51396e-07 2.4557057e-07 2.1579506e-07 -388.65079 0 668500 -388.65079 -388.65079 2.0150508e-08 1.4612996e-08 2.000488e-08 2.5833649e-08 -388.65079 0 668526 -388.65079 -388.65079 3.7822906e-10 1.7402994e-09 -4.6910246e-10 -1.3650979e-10 -388.65079 0 Loop time of 0.953328 on 1 procs for 1460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640767681 -388.650793902 -388.650793902 Force two-norm initial, final = 0.771115 6.32962e-12 Force max component initial, final = 0.598872 2.07891e-12 Final line search alpha, max atom move = 1 2.07891e-12 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76734 | 0.76734 | 0.76734 | 0.0 | 80.49 Neigh | 0.049383 | 0.049383 | 0.049383 | 0.0 | 5.18 Comm | 0.033937 | 0.033937 | 0.033937 | 0.0 | 3.56 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.15 Other | | 0.101 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 133 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668526 -388.69217 -388.69217 -253.73923 -234.53225 -92.232268 -434.45318 -388.69217 0 668600 -388.69997 -388.69997 -6.8421052 -8.776086 -12.577701 0.82747141 -388.69997 0 668700 -388.70069 -388.70069 -2.5148163 -2.4162897 -2.9367451 -2.1914142 -388.70069 0 668800 -388.70073 -388.70073 4.9973065 11.937356 11.336639 -8.2820762 -388.70073 0 668900 -388.70074 -388.70074 -0.0056699852 0.11532192 -0.015301285 -0.11703059 -388.70074 0 669000 -388.70074 -388.70074 -0.085357607 -0.10464315 -0.14410758 -0.0073220889 -388.70074 0 669100 -388.70074 -388.70074 -0.070534336 -0.080782049 -0.076070172 -0.054750788 -388.70074 0 669200 -388.70074 -388.70074 -0.010956105 0.0024527457 -0.024524915 -0.010796144 -388.70074 0 669217 -388.70074 -388.70074 0.023130943 0.01135909 -0.0033039045 0.061337642 -388.70074 0 Loop time of 0.926381 on 1 procs for 691 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692165234 -388.700735602 -388.700735602 Force two-norm initial, final = 0.623453 7.88026e-05 Force max component initial, final = 0.518942 7.3291e-05 Final line search alpha, max atom move = 1 7.3291e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77641 | 0.77641 | 0.77641 | 0.0 | 83.81 Neigh | 0.058264 | 0.058264 | 0.058264 | 0.0 | 6.29 Comm | 0.027076 | 0.027076 | 0.027076 | 0.0 | 2.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.07 Other | | 0.06385 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669217 -388.76265 -388.76265 -256.81306 -237.83523 -120.71583 -411.88812 -388.76265 0 669300 -388.77017 -388.77017 -94.513818 -94.914144 -86.667958 -101.95935 -388.77017 0 669400 -388.77051 -388.77051 -5.6428406 -5.1678997 -6.795283 -4.9653391 -388.77051 0 669500 -388.77052 -388.77052 -0.77574682 -1.1242822 -0.5559163 -0.64704195 -388.77052 0 669600 -388.77052 -388.77052 -0.12602154 -0.046788565 -0.13226635 -0.19900971 -388.77052 0 669700 -388.77052 -388.77052 -0.00042796256 0.1021779 -0.035924195 -0.067537589 -388.77052 0 669800 -388.77052 -388.77052 7.9555347e-06 8.4176305e-05 -6.8956979e-05 8.6472786e-06 -388.77052 0 669900 -388.77052 -388.77052 -1.3318905e-07 -4.801165e-06 6.0775043e-07 3.7938474e-06 -388.77052 0 669925 -388.77052 -388.77052 2.1563509e-07 -1.0706867e-05 1.753137e-06 9.6006349e-06 -388.77052 0 Loop time of 1.15091 on 1 procs for 708 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 = -388.76264828 -388.770516337 -388.770516337 Force two-norm initial, final = 0.61761 1.73209e-08 Force max component initial, final = 0.491434 1.27642e-08 Final line search alpha, max atom move = 1 1.27642e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88581 | 0.88581 | 0.88581 | 0.0 | 76.97 Neigh | 0.13009 | 0.13009 | 0.13009 | 0.0 | 11.30 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 1.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0094416 | 0.0094416 | 0.0094416 | 0.0 | 0.82 Other | | 0.103 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669925 -388.84791 -388.84791 -290.2587 -241.18301 -126.56171 -503.03137 -388.84791 0 670000 -388.85514 -388.85514 -14.417366 -18.321489 30.549809 -55.480419 -388.85514 0 670100 -388.85533 -388.85533 -1.7370138 7.0456543 -9.8987804 -2.3579155 -388.85533 0 670200 -388.85533 -388.85533 -3.9757936 -7.4657569 -2.2134323 -2.2481917 -388.85533 0 670300 -388.85533 -388.85533 0.20498378 0.22719247 0.21872988 0.16902898 -388.85533 0 670400 -388.85533 -388.85533 0.11240191 0.30769545 0.31853152 -0.28902125 -388.85533 0 670500 -388.85533 -388.85533 -0.29353109 -0.021712914 -0.28850693 -0.57037342 -388.85533 0 670600 -388.85533 -388.85533 0.019776162 0.059868458 0.041241534 -0.041781507 -388.85533 0 670700 -388.85533 -388.85533 -0.017427791 -0.018844495 -0.016075494 -0.017363383 -388.85533 0 670800 -388.85533 -388.85533 -0.019431067 -0.010100965 -0.047052666 -0.0011395711 -388.85533 0 670868 -388.85533 -388.85533 -0.00016266048 -0.0035248979 0.0028610706 0.00017584585 -388.85533 0 Loop time of 1.273 on 1 procs for 943 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 = -388.847905799 -388.855334443 -388.855334443 Force two-norm initial, final = 0.719255 6.30794e-06 Force max component initial, final = 0.599675 4.19926e-06 Final line search alpha, max atom move = 1 4.19926e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95446 | 0.95446 | 0.95446 | 0.0 | 74.98 Neigh | 0.11546 | 0.11546 | 0.11546 | 0.0 | 9.07 Comm | 0.074578 | 0.074578 | 0.074578 | 0.0 | 5.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.1273 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670868 -388.94509 -388.94509 -392.2558 -370.15556 -168.3553 -638.25653 -388.94509 0 670900 -388.95502 -388.95502 63.297358 102.39604 75.694172 11.801864 -388.95502 0 671000 -388.95663 -388.95663 5.5041951 5.2843316 6.1655489 5.0627048 -388.95663 0 671100 -388.95666 -388.95666 1.4707056 1.4808444 1.5432738 1.3879987 -388.95666 0 671200 -388.95666 -388.95666 -0.36508222 -0.52541142 -0.40661353 -0.16322173 -388.95666 0 671300 -388.95666 -388.95666 -0.22890715 -0.28121307 -0.44371794 0.038209565 -388.95666 0 671400 -388.95666 -388.95666 -0.089165271 -0.1137969 -0.02671176 -0.12698716 -388.95666 0 671500 -388.95666 -388.95666 -0.030975894 -0.058489095 -0.057175806 0.022737217 -388.95666 0 671600 -388.95666 -388.95666 0.00034419209 -0.014823074 -0.022286587 0.038142237 -388.95666 0 671665 -388.95666 -388.95666 0.00058523007 0.00074646275 0.00048766285 0.0005215646 -388.95666 0 Loop time of 0.81158 on 1 procs for 797 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 = -388.94509495 -388.956660144 -388.956660144 Force two-norm initial, final = 0.941915 2.00631e-06 Force max component initial, final = 0.760333 8.8838e-07 Final line search alpha, max atom move = 1 8.8838e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64861 | 0.64861 | 0.64861 | 0.0 | 79.92 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 3.64 Comm | 0.034648 | 0.034648 | 0.034648 | 0.0 | 4.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.11 Other | | 0.09773 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671665 -389.06667 -389.06667 -458.29538 -285.75218 -188.62084 -900.51313 -389.06667 0 671700 -389.07769 -389.07769 39.165191 24.135432 12.803697 80.556445 -389.07769 0 671800 -389.07923 -389.07923 0.25654142 3.6890871 -0.12996175 -2.789501 -389.07923 0 671900 -389.07927 -389.07927 0.96695658 2.0605618 0.59506906 0.24523887 -389.07927 0 672000 -389.07927 -389.07927 0.6391778 1.1327448 -0.03469018 0.81947883 -389.07927 0 672100 -389.07927 -389.07927 0.022369933 -0.5298876 0.44249527 0.15450212 -389.07927 0 672200 -389.07927 -389.07927 -0.096116586 0.17056222 -0.12657746 -0.33233452 -389.07927 0 672300 -389.07927 -389.07927 0.022453762 0.39030357 -0.53678586 0.21384358 -389.07927 0 672400 -389.07927 -389.07927 -0.021199259 -0.025188277 0.0020225113 -0.040432012 -389.07927 0 672500 -389.07927 -389.07927 0.05032815 0.056466391 0.060456424 0.034061636 -389.07927 0 672600 -389.07927 -389.07927 0.0018195994 0.00070121033 0.0019933811 0.0027642069 -389.07927 0 672700 -389.07927 -389.07927 0.0011528033 0.00029223894 0.0014467775 0.0017193935 -389.07927 0 672800 -389.07927 -389.07927 -1.5455483e-05 -1.6310518e-05 -1.5824498e-05 -1.4231434e-05 -389.07927 0 672875 -389.07927 -389.07927 -7.4279031e-08 -5.1639523e-08 -7.5964704e-08 -9.5232866e-08 -389.07927 0 Loop time of 1.24659 on 1 procs for 1210 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 = -389.066670344 -389.07927322 -389.07927322 Force two-norm initial, final = 1.18896 1.6038e-10 Force max component initial, final = 1.07161 1.13341e-10 Final line search alpha, max atom move = 1 1.13341e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99125 | 0.99125 | 0.99125 | 0.0 | 79.52 Neigh | 0.056725 | 0.056725 | 0.056725 | 0.0 | 4.55 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 2.84 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.12 Other | | 0.1615 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672875 -389.19675 -389.19675 -335.08299 -126.27626 -113.32832 -765.64438 -389.19675 0 672900 -389.20475 -389.20475 39.959852 146.43508 27.453671 -54.009198 -389.20475 0 673000 -389.20546 -389.20546 1.7164289 8.6166586 -5.1683596 1.7009876 -389.20546 0 673100 -389.20554 -389.20554 1.0523805 1.1793818 0.82218255 1.1555773 -389.20554 0 673200 -389.20554 -389.20554 0.052470239 0.072859908 0.068865125 0.015685683 -389.20554 0 673300 -389.20554 -389.20554 -0.0020845948 -0.007411839 -0.0018938722 0.0030519267 -389.20554 0 673400 -389.20554 -389.20554 -0.0010096399 -0.00095648917 -0.0009533271 -0.0011191034 -389.20554 0 673450 -389.20554 -389.20554 -9.0450518e-06 -2.0494952e-05 -1.1630031e-05 4.9898283e-06 -389.20554 0 Loop time of 0.85954 on 1 procs for 575 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 = -389.196753123 -389.205540104 -389.205540104 Force two-norm initial, final = 0.97974 1.82137e-07 Force max component initial, final = 0.910305 4.12412e-08 Final line search alpha, max atom move = 1 4.12412e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6954 | 0.6954 | 0.6954 | 0.0 | 80.90 Neigh | 0.052946 | 0.052946 | 0.052946 | 0.0 | 6.16 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 2.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.09311 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673450 -389.31564 -389.31564 -245.62258 -55.421144 -63.057924 -618.38868 -389.31564 0 673500 -389.32186 -389.32186 -50.376862 -65.599798 -68.965601 -16.565187 -389.32186 0 673600 -389.32205 -389.32205 -0.42415284 -1.7910293 4.7649836 -4.2464128 -389.32205 0 673700 -389.32206 -389.32206 0.1231207 0.88256554 -0.43051358 -0.08268986 -389.32206 0 673800 -389.32206 -389.32206 0.15131316 0.30648741 0.087043792 0.060408277 -389.32206 0 673900 -389.32206 -389.32206 -9.1565873e-05 -0.00010225738 -0.00019341392 2.0973678e-05 -389.32206 0 674000 -389.32206 -389.32206 -2.168841e-06 -5.0366235e-07 -2.6611305e-06 -3.3417303e-06 -389.32206 0 674100 -389.32206 -389.32206 -9.0731461e-10 1.7163441e-08 6.0250218e-09 -2.5910407e-08 -389.32206 0 674154 -389.32206 -389.32206 -1.9417025e-09 8.3878307e-09 -1.640517e-08 2.1922319e-09 -389.32206 0 Loop time of 0.726104 on 1 procs for 704 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 = -389.315638158 -389.322058083 -389.322058083 Force two-norm initial, final = 0.789956 3.57455e-11 Force max component initial, final = 0.734817 1.94865e-11 Final line search alpha, max atom move = 1 1.94865e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60229 | 0.60229 | 0.60229 | 0.0 | 82.95 Neigh | 0.027212 | 0.027212 | 0.027212 | 0.0 | 3.75 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 2.67 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.11 Other | | 0.07626 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 72 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 : 674154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674154 -389.41718 -389.41718 -238.9358 -104.61266 -107.53503 -504.65971 -389.41718 0 674200 -389.4218 -389.4218 -1.9970833 1.00982 -11.875513 4.8744429 -389.4218 0 674300 -389.42203 -389.42203 1.4937215 1.4586107 1.4561437 1.5664101 -389.42203 0 674400 -389.42203 -389.42203 0.14471644 -0.13061792 0.46281605 0.10195119 -389.42203 0 674500 -389.42203 -389.42203 -3.1458538e-05 0.2879523 -0.20022717 -0.087819514 -389.42203 0 674600 -389.42203 -389.42203 -0.047005428 -0.042850344 -0.052041729 -0.046124212 -389.42203 0 674700 -389.42203 -389.42203 1.9010438e-06 7.1304778e-05 2.2571706e-05 -8.8173353e-05 -389.42203 0 674777 -389.42203 -389.42203 -1.2227907e-05 -5.5859331e-05 -1.8564213e-05 3.7739825e-05 -389.42203 0 Loop time of 0.504216 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417182961 -389.422034582 -389.422034582 Force two-norm initial, final = 0.669285 8.77722e-08 Force max component initial, final = 0.599438 6.63143e-08 Final line search alpha, max atom move = 1 6.63143e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4 | 0.4 | 0.4 | 0.0 | 79.33 Neigh | 0.029032 | 0.029032 | 0.029032 | 0.0 | 5.76 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 3.61 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.15 Other | | 0.05608 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 674777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674777 -389.49714 -389.49714 -107.30542 24.643638 -53.285008 -293.27488 -389.49714 0 674800 -389.49914 -389.49914 86.290722 86.386568 95.793233 76.692365 -389.49914 0 674900 -389.4993 -389.4993 -0.061099296 0.14224366 -0.30952711 -0.016014442 -389.4993 0 675000 -389.4993 -389.4993 -0.29560698 0.026717389 -0.071365386 -0.84217295 -389.4993 0 675100 -389.4993 -389.4993 -0.71845197 -0.79610602 -0.8270288 -0.5322211 -389.4993 0 675200 -389.4993 -389.4993 0.0058184291 -0.0027844669 0.0022355605 0.018004194 -389.4993 0 675300 -389.4993 -389.4993 -7.1179194e-05 -0.00025197176 -3.3958272e-05 7.2392448e-05 -389.4993 0 675400 -389.4993 -389.4993 -1.0681756e-05 -8.8362799e-05 0.0001406433 -8.4325768e-05 -389.4993 0 675500 -389.4993 -389.4993 -9.2025841e-09 -5.5116627e-08 1.6269176e-08 1.1239698e-08 -389.4993 0 675576 -389.4993 -389.4993 2.6169255e-08 4.596386e-08 2.2030934e-08 1.0512971e-08 -389.4993 0 Loop time of 1.03662 on 1 procs for 799 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 = -389.497143971 -389.499303236 -389.499303236 Force two-norm initial, final = 0.391881 6.67416e-11 Force max component initial, final = 0.348218 5.4554e-11 Final line search alpha, max atom move = 1 5.4554e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86845 | 0.86845 | 0.86845 | 0.0 | 83.78 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 2.20 Comm | 0.043562 | 0.043562 | 0.043562 | 0.0 | 4.20 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.1008 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675576 -389.54496 -389.54496 -50.271606 78.563636 9.515389 -238.89384 -389.54496 0 675600 -389.54569 -389.54569 -36.172843 -20.584872 -66.287911 -21.645746 -389.54569 0 675700 -389.54576 -389.54576 -0.10592937 0.43534999 -0.22302469 -0.53011341 -389.54576 0 675800 -389.54576 -389.54576 0.2342128 0.1614104 0.11212425 0.42910374 -389.54576 0 675900 -389.54576 -389.54576 0.2854648 0.4979865 0.28964842 0.068759472 -389.54576 0 676000 -389.54576 -389.54576 0.0019612793 0.0024760151 0.0025131938 0.00089462894 -389.54576 0 676016 -389.54576 -389.54576 -0.00021467556 -0.00037090351 0.0011591601 -0.0014322833 -389.54576 0 Loop time of 0.352881 on 1 procs for 440 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 = -389.5449589 -389.545762443 -389.545762443 Force two-norm initial, final = 0.311361 5.43438e-06 Force max component initial, final = 0.283596 1.70065e-06 Final line search alpha, max atom move = 1 1.70065e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28236 | 0.28236 | 0.28236 | 0.0 | 80.01 Neigh | 0.019777 | 0.019777 | 0.019777 | 0.0 | 5.60 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 3.52 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.16 Other | | 0.03767 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 54 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 : 676016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676016 -389.55795 -389.55795 35.845615 70.615549 63.56879 -26.647495 -389.55795 0 676100 -389.55796 -389.55796 -1.3058512 -0.823305 -1.225709 -1.8685397 -389.55796 0 676200 -389.55796 -389.55796 -0.34333819 0.15676867 -0.69770274 -0.48908051 -389.55796 0 676300 -389.55796 -389.55796 -0.079371246 -0.11875128 -0.029367414 -0.089995048 -389.55796 0 676400 -389.55796 -389.55796 -0.15733341 -0.2232105 -0.15582485 -0.092964887 -389.55796 0 676500 -389.55796 -389.55796 -4.9153441e-05 -0.0014911214 0.0014511731 -0.00010751201 -389.55796 0 676600 -389.55796 -389.55796 1.6436045e-05 0.0001115509 -4.4219069e-05 -1.8023701e-05 -389.55796 0 676666 -389.55796 -389.55796 2.169997e-06 1.1860256e-06 9.3741247e-06 -4.0501594e-06 -389.55796 0 Loop time of 0.563516 on 1 procs for 650 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 = -389.557946437 -389.557960247 -389.557960247 Force two-norm initial, final = 0.117624 1.34369e-08 Force max component initial, final = 0.0838224 1.11272e-08 Final line search alpha, max atom move = 1 1.11272e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48639 | 0.48639 | 0.48639 | 0.0 | 86.31 Neigh | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.33 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 4.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.14 Other | | 0.04781 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 676666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676666 -389.5403 -389.5403 99.214722 35.401707 86.968881 175.27358 -389.5403 0 676700 -389.54079 -389.54079 3.3367667 1.3937401 5.4081218 3.2084381 -389.54079 0 676800 -389.54082 -389.54082 -0.18046117 -0.11217875 -0.2323125 -0.19689225 -389.54082 0 676900 -389.54082 -389.54082 -0.1234327 -0.28889784 -0.069596388 -0.011803861 -389.54082 0 677000 -389.54082 -389.54082 -0.0018594796 0.02909896 -0.012154771 -0.022522627 -389.54082 0 677100 -389.54082 -389.54082 -0.00022905352 -0.00024276069 -0.00028675347 -0.00015764639 -389.54082 0 677200 -389.54082 -389.54082 -4.0062113e-06 6.1513514e-05 -0.0001061115 3.2579351e-05 -389.54082 0 677300 -389.54082 -389.54082 -7.0245611e-06 -1.0366681e-05 -6.9752969e-06 -3.7317059e-06 -389.54082 0 677400 -389.54082 -389.54082 -2.2225956e-08 -1.0271639e-10 -1.1628127e-07 4.970612e-08 -389.54082 0 677500 -389.54082 -389.54082 -6.48277e-09 -1.8386031e-08 3.7161306e-09 -4.7784091e-09 -389.54082 0 677600 -389.54082 -389.54082 1.9858455e-08 1.6767529e-08 1.9973486e-08 2.2834349e-08 -389.54082 0 677613 -389.54082 -389.54082 -1.3553227e-08 -1.8935969e-08 -2.6117299e-08 4.3935872e-09 -389.54082 0 Loop time of 0.692352 on 1 procs for 947 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 = -389.540303577 -389.540821924 -389.540821924 Force two-norm initial, final = 0.249358 3.89221e-11 Force max component initial, final = 0.208062 3.10058e-11 Final line search alpha, max atom move = 1 3.10058e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58044 | 0.58044 | 0.58044 | 0.0 | 83.84 Neigh | 0.013082 | 0.013082 | 0.013082 | 0.0 | 1.89 Comm | 0.02495 | 0.02495 | 0.02495 | 0.0 | 3.60 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.15 Other | | 0.07269 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 677613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677613 -389.50047 -389.50047 83.177467 -4.498335 69.877831 184.1529 -389.50047 0 677700 -389.50133 -389.50133 2.2399259 3.2948695 -0.73101152 4.1559198 -389.50133 0 677800 -389.50134 -389.50134 0.51307719 1.8504573 0.037949757 -0.34917553 -389.50134 0 677900 -389.50134 -389.50134 -0.14819094 -0.23084969 -0.36781285 0.15408973 -389.50134 0 678000 -389.50134 -389.50134 -0.086293854 -0.24953091 -0.27230957 0.26295891 -389.50134 0 678100 -389.50134 -389.50134 0.00529821 0.015896487 -0.028290754 0.028288897 -389.50134 0 678200 -389.50134 -389.50134 -0.032272084 -0.02988863 -0.032771184 -0.034156439 -389.50134 0 678300 -389.50134 -389.50134 0.00052901487 0.0092380847 -0.002052852 -0.0055981881 -389.50134 0 678400 -389.50134 -389.50134 0.00039893833 0.00040244495 0.00040514816 0.00038922187 -389.50134 0 678500 -389.50134 -389.50134 -1.0256904e-06 -1.0593299e-06 -7.3452812e-07 -1.2832132e-06 -389.50134 0 678600 -389.50134 -389.50134 -1.0634166e-08 -1.2454891e-08 -2.2325013e-09 -1.7215106e-08 -389.50134 0 678690 -389.50134 -389.50134 -1.3980185e-08 -1.9764803e-08 -5.2737292e-09 -1.6902024e-08 -389.50134 0 Loop time of 0.837791 on 1 procs for 1077 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500470764 -389.501344972 -389.501344972 Force two-norm initial, final = 0.259208 3.92984e-11 Force max component initial, final = 0.218631 2.34701e-11 Final line search alpha, max atom move = 1 2.34701e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67713 | 0.67713 | 0.67713 | 0.0 | 80.82 Neigh | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.01 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 2.94 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.13 Other | | 0.1095 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 678690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678690 -389.44677 -389.44677 84.203497 -56.245838 64.653441 244.20289 -389.44677 0 678700 -389.44769 -389.44769 -90.761345 -155.49267 -115.09695 -1.69442 -389.44769 0 678800 -389.44795 -389.44795 -2.1180828 -5.7915378 -2.3036868 1.7409762 -389.44795 0 678900 -389.44795 -389.44795 0.60986646 1.4367729 -0.17075003 0.56357648 -389.44795 0 679000 -389.44795 -389.44795 0.0021758215 0.0047886178 0.00043533298 0.0013035137 -389.44795 0 679100 -389.44795 -389.44795 0.00019569671 0.00017172836 0.00044125662 -2.5894837e-05 -389.44795 0 679149 -389.44795 -389.44795 2.6724928e-08 6.1794305e-05 -8.7189709e-05 2.5475579e-05 -389.44795 0 Loop time of 0.297697 on 1 procs for 459 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 = -389.446771631 -389.447953031 -389.447953031 Force two-norm initial, final = 0.332714 2.57356e-07 Force max component initial, final = 0.28996 1.03539e-07 Final line search alpha, max atom move = 1 1.03539e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24195 | 0.24195 | 0.24195 | 0.0 | 81.27 Neigh | 0.013344 | 0.013344 | 0.013344 | 0.0 | 4.48 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 3.55 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.15 Other | | 0.03127 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679149 -389.38774 -389.38774 81.104177 -90.199164 52.056895 281.4548 -389.38774 0 679200 -389.38899 -389.38899 -7.3215092 -24.873468 1.0158339 1.8931069 -389.38899 0 679300 -389.38901 -389.38901 -0.30407055 -0.33743074 -0.30063809 -0.27414282 -389.38901 0 679400 -389.38901 -389.38901 0.12531352 0.098124208 0.1742807 0.10353564 -389.38901 0 679500 -389.38901 -389.38901 0.0091684294 0.0067110522 0.016302437 0.0044917989 -389.38901 0 679600 -389.38901 -389.38901 0.00011569029 0.00047965644 -0.00026668725 0.00013410167 -389.38901 0 679700 -389.38901 -389.38901 9.4994569e-05 6.9820794e-05 0.00013600101 7.9161903e-05 -389.38901 0 679800 -389.38901 -389.38901 6.5512768e-08 1.4162373e-07 1.478468e-06 -1.4235534e-06 -389.38901 0 679900 -389.38901 -389.38901 7.20083e-08 2.6867002e-08 8.4328158e-08 1.0482974e-07 -389.38901 0 679918 -389.38901 -389.38901 -1.7021209e-09 -2.6089609e-09 -2.6791704e-09 1.8176859e-10 -389.38901 0 Loop time of 0.70456 on 1 procs for 769 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 = -389.387737074 -389.38901307 -389.38901307 Force two-norm initial, final = 0.379033 7.73922e-12 Force max component initial, final = 0.334235 3.18205e-12 Final line search alpha, max atom move = 1 3.18205e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55352 | 0.55352 | 0.55352 | 0.0 | 78.56 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 7.24 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 4.34 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.12 Other | | 0.0685 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 679918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679918 -389.33034 -389.33034 56.524691 -126.62178 39.107991 257.08787 -389.33034 0 680000 -389.3313 -389.3313 2.901702 3.55244 6.6284715 -1.4758054 -389.3313 0 680100 -389.33131 -389.33131 -0.072237745 0.064916675 -0.015691714 -0.2659382 -389.33131 0 680200 -389.33131 -389.33131 0.12777599 0.19476026 0.086759205 0.10180851 -389.33131 0 680300 -389.33131 -389.33131 -0.047070811 -0.049672734 -0.06467734 -0.02686236 -389.33131 0 680357 -389.33131 -389.33131 0.00058537483 -0.0019837283 0.0030210942 0.00071875862 -389.33131 0 Loop time of 0.493219 on 1 procs for 439 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 = -389.330335614 -389.331311072 -389.331311072 Force two-norm initial, final = 0.361023 5.87283e-06 Force max component initial, final = 0.305338 3.58852e-06 Final line search alpha, max atom move = 1 3.58852e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42467 | 0.42467 | 0.42467 | 0.0 | 86.10 Neigh | 0.014199 | 0.014199 | 0.014199 | 0.0 | 2.88 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.23 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.010107 | 0.010107 | 0.010107 | 0.0 | 2.05 Other | | 0.03314 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 680357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680357 -389.27956 -389.27956 65.809517 -79.800338 38.205006 239.02388 -389.27956 0 680400 -389.28028 -389.28028 -2.7257848 -2.0175322 -4.5410143 -1.618808 -389.28028 0 680500 -389.28032 -389.28032 -1.4434771 3.6558129 -0.79824833 -7.1879959 -389.28032 0 680600 -389.28032 -389.28032 0.57415356 0.44950975 0.76159444 0.5113565 -389.28032 0 680700 -389.28032 -389.28032 0.021417031 -0.036990057 -0.011927436 0.11316859 -389.28032 0 680800 -389.28032 -389.28032 0.017294195 0.015143317 0.018600673 0.018138596 -389.28032 0 680900 -389.28032 -389.28032 -1.7726076e-06 5.5825786e-05 -5.5276528e-05 -5.8670808e-06 -389.28032 0 680965 -389.28032 -389.28032 3.7378678e-05 2.8794188e-05 4.8303185e-05 3.5038662e-05 -389.28032 0 Loop time of 0.677306 on 1 procs for 608 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 = -389.279564744 -389.280322433 -389.280322433 Force two-norm initial, final = 0.317762 7.90839e-08 Force max component initial, final = 0.283912 5.73828e-08 Final line search alpha, max atom move = 1 5.73828e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5355 | 0.5355 | 0.5355 | 0.0 | 79.06 Neigh | 0.04208 | 0.04208 | 0.04208 | 0.0 | 6.21 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 2.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.18 Other | | 0.08139 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680965 -389.23946 -389.23946 123.70871 67.758889 44.794491 258.57276 -389.23946 0 681000 -389.24018 -389.24018 -8.1853114 -9.2714395 -24.680029 9.3955347 -389.24018 0 681100 -389.24022 -389.24022 0.047374081 -0.19848672 0.18169214 0.15891683 -389.24022 0 681200 -389.24022 -389.24022 -0.2316291 -0.47380386 -0.19880754 -0.02227588 -389.24022 0 681300 -389.24022 -389.24022 -0.05547743 -0.17305552 0.14645279 -0.13982957 -389.24022 0 681400 -389.24022 -389.24022 0.00046087385 0.005727289 -0.0074614504 0.003116783 -389.24022 0 681500 -389.24022 -389.24022 -0.00013839381 0.0018519072 -0.001177389 -0.0010896997 -389.24022 0 681561 -389.24022 -389.24022 -0.00023343723 0.0010277475 -0.0012252842 -0.00050277501 -389.24022 0 Loop time of 0.453548 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 = -389.239456886 -389.240218326 -389.240218326 Force two-norm initial, final = 0.335409 2.04868e-06 Force max component initial, final = 0.307166 1.45596e-06 Final line search alpha, max atom move = 1 1.45596e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.364 | 0.364 | 0.364 | 0.0 | 80.26 Neigh | 0.022803 | 0.022803 | 0.022803 | 0.0 | 5.03 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.57 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.14 Other | | 0.04978 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681561 -389.21062 -389.21062 58.85104 -17.396474 7.7936538 186.15594 -389.21062 0 681600 -389.21095 -389.21095 -4.6393532 -2.3396504 -3.224394 -8.3540153 -389.21095 0 681700 -389.21097 -389.21097 -0.53161262 0.59948139 -0.87981263 -1.3145066 -389.21097 0 681800 -389.21097 -389.21097 -0.054993303 -0.10353008 -0.026211915 -0.035237914 -389.21097 0 681900 -389.21097 -389.21097 -0.028730839 -0.033988979 -0.027270146 -0.024933392 -389.21097 0 682000 -389.21097 -389.21097 -0.002280126 -0.0018657957 -0.0019688921 -0.0030056903 -389.21097 0 682100 -389.21097 -389.21097 -0.0004178776 -0.00040717117 -0.00040826369 -0.00043819794 -389.21097 0 682200 -389.21097 -389.21097 -2.9184175e-05 -2.9708263e-05 -3.0074385e-05 -2.7769877e-05 -389.21097 0 682300 -389.21097 -389.21097 -1.5358164e-06 -1.2347053e-06 -1.7319216e-06 -1.6408222e-06 -389.21097 0 682358 -389.21097 -389.21097 9.552905e-09 -5.887665e-08 -1.7962677e-08 1.0549804e-07 -389.21097 0 Loop time of 0.78088 on 1 procs for 797 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 = -389.210617216 -389.210973924 -389.210973924 Force two-norm initial, final = 0.23092 1.56782e-10 Force max component initial, final = 0.22118 1.25336e-10 Final line search alpha, max atom move = 1 1.25336e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6124 | 0.6124 | 0.6124 | 0.0 | 78.42 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.03 Comm | 0.038158 | 0.038158 | 0.038158 | 0.0 | 4.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.11 Other | | 0.1134 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 682358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682358 -389.19145 -389.19145 115.04493 146.35991 14.428091 184.3468 -389.19145 0 682400 -389.19173 -389.19173 11.886505 4.8721944 6.8482264 23.939094 -389.19173 0 682500 -389.19175 -389.19175 -4.5902789 -5.4768089 -2.0795017 -6.2145262 -389.19175 0 682600 -389.19176 -389.19176 -0.084467593 0.24789044 -0.46445738 -0.036835839 -389.19176 0 682700 -389.19176 -389.19176 -0.10697668 -0.0013538597 -0.29217448 -0.027401695 -389.19176 0 682800 -389.19176 -389.19176 -0.0026946429 -0.0018411496 -0.0039938484 -0.0022489306 -389.19176 0 682824 -389.19176 -389.19176 -0.0081054029 -0.00750795 -0.0073963828 -0.0094118758 -389.19176 0 Loop time of 0.513716 on 1 procs for 466 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 = -389.191447354 -389.191755249 -389.191755249 Force two-norm initial, final = 0.284964 1.68339e-05 Force max component initial, final = 0.21905 1.1184e-05 Final line search alpha, max atom move = 1 1.1184e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37226 | 0.37226 | 0.37226 | 0.0 | 72.46 Neigh | 0.057567 | 0.057567 | 0.057567 | 0.0 | 11.21 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 2.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.07001 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 682824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682824 -389.1819 -389.1819 51.102045 26.560932 0.13685142 126.60835 -389.1819 0 682900 -389.18199 -389.18199 1.7641447 2.4886176 4.7539199 -1.9501033 -389.18199 0 683000 -389.18199 -389.18199 0.0016422354 0.31751704 -0.26413259 -0.04845775 -389.18199 0 683100 -389.18199 -389.18199 -0.013321549 -0.050697604 0.031096577 -0.020363621 -389.18199 0 683200 -389.18199 -389.18199 -0.0014050402 0.0054004543 -0.00053402167 -0.0090815532 -389.18199 0 683300 -389.18199 -389.18199 -3.9056851e-06 -5.3965873e-06 -5.6357022e-06 -6.8476586e-07 -389.18199 0 683400 -389.18199 -389.18199 -3.0042952e-08 -4.2522655e-08 -2.738521e-08 -2.022099e-08 -389.18199 0 683500 -389.18199 -389.18199 3.1552181e-09 3.8689392e-09 4.9379007e-09 6.588145e-10 -389.18199 0 683507 -389.18199 -389.18199 2.0270833e-09 1.4800805e-09 -5.8477997e-10 5.1859493e-09 -389.18199 0 Loop time of 0.706225 on 1 procs for 683 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 = -389.18189906 -389.181990537 -389.181990537 Force two-norm initial, final = 0.154988 6.70606e-12 Force max component initial, final = 0.150466 6.16286e-12 Final line search alpha, max atom move = 1 6.16286e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58693 | 0.58693 | 0.58693 | 0.0 | 83.11 Neigh | 0.016928 | 0.016928 | 0.016928 | 0.0 | 2.40 Comm | 0.032052 | 0.032052 | 0.032052 | 0.0 | 4.54 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.11 Other | | 0.0694 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 683507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683507 -389.17941 -389.17941 -32.603076 -136.31446 -24.620457 63.125685 -389.17941 0 683600 -389.17947 -389.17947 0.80873102 0.82791989 1.2587844 0.33948876 -389.17947 0 683700 -389.17947 -389.17947 0.0027245985 -0.11202275 -0.082953883 0.20315043 -389.17947 0 683800 -389.17947 -389.17947 0.0022270369 0.0027242523 -0.012330035 0.016286893 -389.17947 0 683900 -389.17947 -389.17947 0.0057668589 -0.0014155904 0.0028956433 0.015820524 -389.17947 0 684000 -389.17947 -389.17947 -2.4671638e-06 -4.4861369e-05 -1.2016705e-05 4.9476582e-05 -389.17947 0 684100 -389.17947 -389.17947 -2.152841e-07 -4.6342221e-06 -6.2684829e-07 4.6152181e-06 -389.17947 0 684156 -389.17947 -389.17947 -1.3138328e-07 -2.1319814e-07 -6.5170552e-08 -1.1578115e-07 -389.17947 0 Loop time of 0.655339 on 1 procs for 649 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 = -389.179412665 -389.179473797 -389.179473797 Force two-norm initial, final = 0.182472 3.1208e-10 Force max component initial, final = 0.162014 2.53427e-10 Final line search alpha, max atom move = 1 2.53427e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55438 | 0.55438 | 0.55438 | 0.0 | 84.59 Neigh | 0.006963 | 0.006963 | 0.006963 | 0.0 | 1.06 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 3.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.11 Other | | 0.06783 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 684156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684156 -389.1879 -389.1879 2.4458312 -43.549182 -12.455433 63.342108 -389.1879 0 684200 -389.18799 -389.18799 -0.82203053 -0.94267416 -1.0955104 -0.42790701 -389.18799 0 684300 -389.18799 -389.18799 -0.34557127 -0.13633483 -0.36041739 -0.5399616 -389.18799 0 684400 -389.18799 -389.18799 -0.014415233 0.013107269 -0.043714052 -0.012638914 -389.18799 0 684500 -389.18799 -389.18799 -3.9326755e-05 -1.6178427e-05 -0.00011737742 1.5575584e-05 -389.18799 0 684600 -389.18799 -389.18799 -4.4797104e-05 -4.0548477e-05 -4.8707654e-05 -4.5135181e-05 -389.18799 0 684700 -389.18799 -389.18799 -2.2860544e-08 -3.2469121e-08 -1.7156259e-08 -1.8956251e-08 -389.18799 0 684800 -389.18799 -389.18799 1.1851024e-08 2.5560721e-08 2.0800125e-08 -1.0807772e-08 -389.18799 0 684887 -389.18799 -389.18799 2.0599332e-09 4.1693523e-09 3.7751469e-09 -1.7646995e-09 -389.18799 0 Loop time of 0.722412 on 1 procs for 731 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 = -389.187897106 -389.187991579 -389.187991579 Force two-norm initial, final = 0.100058 7.46177e-12 Force max component initial, final = 0.0752815 4.95568e-12 Final line search alpha, max atom move = 1 4.95568e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60046 | 0.60046 | 0.60046 | 0.0 | 83.12 Neigh | 0.0058248 | 0.0058248 | 0.0058248 | 0.0 | 0.81 Comm | 0.038658 | 0.038658 | 0.038658 | 0.0 | 5.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.07643 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 684887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684887 -389.20637 -389.20637 -0.54829789 -24.077028 -23.227885 45.66002 -389.20637 0 684900 -389.20653 -389.20653 -13.298397 -3.9722462 -15.139284 -20.783661 -389.20653 0 685000 -389.20654 -389.20654 -0.60347367 -0.40377269 0.54668147 -1.9533298 -389.20654 0 685100 -389.20654 -389.20654 -0.16382182 -0.14527171 -0.51086937 0.16467563 -389.20654 0 685200 -389.20654 -389.20654 -0.13816374 -0.1124872 -0.20771905 -0.094284974 -389.20654 0 685283 -389.20654 -389.20654 0.0033331356 -0.0056008895 -0.00018240102 0.015782697 -389.20654 0 Loop time of 0.410592 on 1 procs for 396 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 = -389.206366948 -389.206538608 -389.206538608 Force two-norm initial, final = 0.086599 2.20307e-05 Force max component initial, final = 0.0542671 1.87562e-05 Final line search alpha, max atom move = 1 1.87562e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34676 | 0.34676 | 0.34676 | 0.0 | 84.45 Neigh | 0.007061 | 0.007061 | 0.007061 | 0.0 | 1.72 Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 2.48 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.04603 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 685283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685283 -389.23722 -389.23722 20.933051 32.4092 -26.501532 56.891486 -389.23722 0 685300 -389.23744 -389.23744 0.19806887 1.1266609 -1.5117882 0.97933398 -389.23744 0 685400 -389.23745 -389.23745 -0.39919434 -0.36842125 -0.18658347 -0.64257829 -389.23745 0 685500 -389.23745 -389.23745 -0.39930604 -0.52919839 -0.038327831 -0.63039189 -389.23745 0 685600 -389.23745 -389.23745 -0.071170642 -0.085907228 -0.082781045 -0.044823654 -389.23745 0 685700 -389.23745 -389.23745 -6.8163213e-05 0.0085098583 0.012515325 -0.021229673 -389.23745 0 685800 -389.23745 -389.23745 -0.00039732512 -0.00048234858 -0.0004142517 -0.00029537507 -389.23745 0 685863 -389.23745 -389.23745 -0.00026132736 6.4679816e-05 -0.00013574911 -0.0007129128 -389.23745 0 Loop time of 0.570268 on 1 procs for 580 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 = -389.237224894 -389.237448588 -389.237448588 Force two-norm initial, final = 0.104236 9.02814e-07 Force max component initial, final = 0.0676157 8.47252e-07 Final line search alpha, max atom move = 1 8.47252e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4819 | 0.4819 | 0.4819 | 0.0 | 84.50 Neigh | 0.0077775 | 0.0077775 | 0.0077775 | 0.0 | 1.36 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 2.56 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.11 Other | | 0.06525 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 685863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685863 -389.27769 -389.27769 47.655699 99.384198 -16.367858 59.950758 -389.27769 0 685900 -389.27797 -389.27797 0.55449149 5.3519752 -1.1476698 -2.5408309 -389.27797 0 686000 -389.27797 -389.27797 0.26158975 -0.007608903 0.40018483 0.39219332 -389.27797 0 686100 -389.27797 -389.27797 0.25395877 0.28170968 0.26150807 0.21865855 -389.27797 0 686200 -389.27797 -389.27797 0.061069385 0.093760703 0.010762584 0.078684868 -389.27797 0 686300 -389.27797 -389.27797 0.060247188 0.060340948 0.056330966 0.06406965 -389.27797 0 686400 -389.27797 -389.27797 0.0077652245 0.011887979 0.0016711597 0.0097365344 -389.27797 0 686500 -389.27797 -389.27797 0.038674982 0.035695443 0.042026534 0.038302968 -389.27797 0 686548 -389.27797 -389.27797 0.014791182 0.0087411792 0.02603207 0.0096002978 -389.27797 0 Loop time of 0.689594 on 1 procs for 685 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 = -389.277694259 -389.277973362 -389.277973362 Force two-norm initial, final = 0.155075 3.52786e-05 Force max component initial, final = 0.118121 3.09439e-05 Final line search alpha, max atom move = 1 3.09439e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58899 | 0.58899 | 0.58899 | 0.0 | 85.41 Neigh | 0.0052052 | 0.0052052 | 0.0052052 | 0.0 | 0.75 Comm | 0.026757 | 0.026757 | 0.026757 | 0.0 | 3.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.11 Other | | 0.06775 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 686548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686548 -389.32109 -389.32109 -47.376605 51.896325 -44.270814 -149.75533 -389.32109 0 686600 -389.3217 -389.3217 -5.8518034 -18.906245 7.6238991 -6.2730648 -389.3217 0 686700 -389.32171 -389.32171 0.0087666202 -0.0025454604 0.062787453 -0.033942132 -389.32171 0 686800 -389.32171 -389.32171 -0.00060554832 0.041132349 -0.097467849 0.054518855 -389.32171 0 686900 -389.32171 -389.32171 0.0039868146 0.076557834 -0.027388756 -0.037208634 -389.32171 0 687000 -389.32171 -389.32171 0.012059418 0.01702451 0.0021009484 0.017052795 -389.32171 0 687100 -389.32171 -389.32171 0.0011374677 0.0011478948 0.0012724299 0.00099207843 -389.32171 0 687107 -389.32171 -389.32171 -0.0030052938 -0.0071372648 -0.0019035463 2.4929511e-05 -389.32171 0 Loop time of 0.567257 on 1 procs for 559 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 = -389.321089799 -389.321711003 -389.321711003 Force two-norm initial, final = 0.214622 8.81456e-06 Force max component initial, final = 0.178 8.48202e-06 Final line search alpha, max atom move = 1 8.48202e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44677 | 0.44677 | 0.44677 | 0.0 | 78.76 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 1.97 Comm | 0.045359 | 0.045359 | 0.045359 | 0.0 | 8.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.11 Other | | 0.06321 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 687107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687107 -389.36332 -389.36332 -164.78563 -58.969846 -61.572329 -373.81471 -389.36332 0 687200 -389.36511 -389.36511 1.1238873 2.3325847 0.99066823 0.048408842 -389.36511 0 687300 -389.36514 -389.36514 0.41180288 0.42354914 0.43610575 0.37575375 -389.36514 0 687400 -389.36514 -389.36514 0.62319863 0.50548613 0.7992473 0.56486246 -389.36514 0 687500 -389.36514 -389.36514 0.053515081 0.050696666 0.055918956 0.053929621 -389.36514 0 687600 -389.36514 -389.36514 0.039933674 0.032712315 0.03970823 0.047380478 -389.36514 0 687700 -389.36514 -389.36514 0.0016219689 -0.0085711303 0.025510695 -0.012073658 -389.36514 0 687800 -389.36514 -389.36514 0.0020219074 0.0020693093 0.002383039 0.001613374 -389.36514 0 687900 -389.36514 -389.36514 -3.6881646e-07 7.6266035e-06 1.2575446e-05 -2.1308499e-05 -389.36514 0 688000 -389.36514 -389.36514 -2.9477544e-09 1.4140374e-07 1.1688285e-07 -2.6712985e-07 -389.36514 0 688062 -389.36514 -389.36514 1.1420375e-09 -9.1086077e-10 2.1794864e-09 2.1574869e-09 -389.36514 0 Loop time of 1.0214 on 1 procs for 955 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 = -389.363322963 -389.365142231 -389.365142231 Force two-norm initial, final = 0.469477 5.45025e-12 Force max component initial, final = 0.444284 2.58927e-12 Final line search alpha, max atom move = 1 2.58927e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79833 | 0.79833 | 0.79833 | 0.0 | 78.16 Neigh | 0.030879 | 0.030879 | 0.030879 | 0.0 | 3.02 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 3.44 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.11 Other | | 0.1558 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 688062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688062 -389.40332 -389.40332 -140.08002 -53.585281 -60.685676 -305.96909 -389.40332 0 688100 -389.4045 -389.4045 -10.56255 8.7772886 1.4152283 -41.880166 -389.4045 0 688200 -389.40462 -389.40462 -1.6361101 5.7380917 -3.9821749 -6.664247 -389.40462 0 688300 -389.40462 -389.40462 0.036087261 -0.16793436 0.21407323 0.062122919 -389.40462 0 688400 -389.40462 -389.40462 0.1100223 -0.10954429 0.4118348 0.027776409 -389.40462 0 688500 -389.40462 -389.40462 0.0037991092 0.003308715 0.0046672634 0.0034213491 -389.40462 0 688600 -389.40462 -389.40462 -0.00013237428 -0.00024786897 -5.1368226e-05 -9.7885658e-05 -389.40462 0 688700 -389.40462 -389.40462 -1.9743313e-07 5.7504309e-08 -1.334552e-07 -5.163485e-07 -389.40462 0 688744 -389.40462 -389.40462 -3.6002829e-07 -4.2791815e-06 -5.6417129e-07 3.7632679e-06 -389.40462 0 Loop time of 0.466141 on 1 procs for 682 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 = -389.403316011 -389.404621744 -389.404621744 Force two-norm initial, final = 0.389282 6.81013e-09 Force max component initial, final = 0.363539 5.08282e-09 Final line search alpha, max atom move = 1 5.08282e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35008 | 0.35008 | 0.35008 | 0.0 | 75.10 Neigh | 0.040606 | 0.040606 | 0.040606 | 0.0 | 8.71 Comm | 0.031602 | 0.031602 | 0.031602 | 0.0 | 6.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.12 Other | | 0.04316 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 688744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688744 -389.43092 -389.43092 -74.493093 -37.065669 -48.185602 -138.22801 -389.43092 0 688800 -389.43135 -389.43135 -3.3497653 -3.0825727 -5.7177811 -1.2489421 -389.43135 0 688900 -389.43136 -389.43136 0.036642018 0.087654273 -0.044755797 0.067027579 -389.43136 0 689000 -389.43136 -389.43136 0.014955793 0.1236996 0.091736512 -0.17056873 -389.43136 0 689100 -389.43136 -389.43136 0.0049728224 0.024621831 0.010717982 -0.020421346 -389.43136 0 689200 -389.43136 -389.43136 0.00058151477 0.0032042758 -0.00064360352 -0.00081612799 -389.43136 0 689281 -389.43136 -389.43136 -0.00087408036 0.0040505126 -0.0037425573 -0.0029301964 -389.43136 0 Loop time of 0.344808 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430915316 -389.431356774 -389.431356774 Force two-norm initial, final = 0.190913 7.57333e-06 Force max component initial, final = 0.164197 4.81071e-06 Final line search alpha, max atom move = 1 4.81071e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27435 | 0.27435 | 0.27435 | 0.0 | 79.57 Neigh | 0.020913 | 0.020913 | 0.020913 | 0.0 | 6.07 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 3.70 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.13 Other | | 0.03625 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 54 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 : 689281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689281 -389.43862 -389.43862 -53.070021 -54.046964 -38.24808 -66.915018 -389.43862 0 689300 -389.4387 -389.4387 -2.5598268 5.8240737 -10.871371 -2.632183 -389.4387 0 689400 -389.43872 -389.43872 -1.4244961 -1.5020912 -1.5158208 -1.2555763 -389.43872 0 689500 -389.43872 -389.43872 -0.18451414 -0.18521312 -0.1282043 -0.24012499 -389.43872 0 689600 -389.43872 -389.43872 -0.024427283 -0.0069204573 -0.0092514903 -0.057109901 -389.43872 0 689700 -389.43872 -389.43872 -0.011383386 -0.012125991 -0.010530527 -0.011493638 -389.43872 0 689800 -389.43872 -389.43872 0.000212589 0.00090304356 -0.00086887255 0.00060359599 -389.43872 0 689900 -389.43872 -389.43872 0.00013250741 0.0001583952 0.00012675415 0.00011237287 -389.43872 0 690000 -389.43872 -389.43872 -5.8282192e-08 -4.0614104e-06 5.022888e-06 -1.1363242e-06 -389.43872 0 690100 -389.43872 -389.43872 -2.1716746e-09 2.0735394e-08 -2.5227657e-08 -2.0227606e-09 -389.43872 0 690167 -389.43872 -389.43872 -9.6479815e-09 1.2010309e-08 -3.6000811e-08 -4.9534428e-09 -389.43872 0 Loop time of 0.943138 on 1 procs for 886 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 = -389.438621563 -389.438720006 -389.438720006 Force two-norm initial, final = 0.114703 5.25143e-11 Force max component initial, final = 0.0794762 4.27543e-11 Final line search alpha, max atom move = 1 4.27543e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78003 | 0.78003 | 0.78003 | 0.0 | 82.71 Neigh | 0.006357 | 0.006357 | 0.006357 | 0.0 | 0.67 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 3.37 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.124 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 690167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690167 -389.42364 -389.42364 -69.325486 -94.238705 -23.171028 -90.566724 -389.42364 0 690200 -389.42369 -389.42369 4.0469578 5.3307343 4.0591756 2.7509636 -389.42369 0 690300 -389.42369 -389.42369 1.9219292 0.46183584 2.2510746 3.0528772 -389.42369 0 690400 -389.4237 -389.4237 1.0091144 1.642648 1.1960675 0.18862759 -389.4237 0 690500 -389.4237 -389.4237 1.1999985 1.6521878 0.49501352 1.4527943 -389.4237 0 690600 -389.4237 -389.4237 0.015613269 0.0084626461 0.022332779 0.016044381 -389.4237 0 690700 -389.4237 -389.4237 -9.4910193e-05 1.0432572e-06 -0.00011240341 -0.00017337043 -389.4237 0 690800 -389.4237 -389.4237 -2.7911314e-07 -1.9215079e-05 -7.0821835e-06 2.5459924e-05 -389.4237 0 690873 -389.4237 -389.4237 -1.8590191e-09 -4.2506011e-08 -3.0903405e-08 6.7832358e-08 -389.4237 0 Loop time of 0.475541 on 1 procs for 706 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.423644519 -389.423698983 -389.423698983 Force two-norm initial, final = 0.158883 8.92552e-10 Force max component initial, final = 0.111917 1.74536e-10 Final line search alpha, max atom move = 0.5 8.72679e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38876 | 0.38876 | 0.38876 | 0.0 | 81.75 Neigh | 0.0084293 | 0.0084293 | 0.0084293 | 0.0 | 1.77 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.16 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.14 Other | | 0.06254 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 690873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690873 -389.3782 -389.3782 40.659279 -8.2263331 20.648174 109.556 -389.3782 0 690900 -389.37906 -389.37906 -1.1628578 0.31183532 -1.3942283 -2.4061804 -389.37906 0 691000 -389.37907 -389.37907 0.079014436 0.20514681 0.097300179 -0.065403677 -389.37907 0 691100 -389.37907 -389.37907 0.055821721 0.021650996 0.03577185 0.11004232 -389.37907 0 691200 -389.37907 -389.37907 -0.0061096398 -0.0049773185 -0.0098597784 -0.0034918227 -389.37907 0 691274 -389.37907 -389.37907 1.1797793e-05 -0.00065852458 0.00070395527 -1.0037311e-05 -389.37907 0 Loop time of 0.566335 on 1 procs for 401 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37819555 -389.379073339 -389.379073339 Force two-norm initial, final = 0.179726 1.26071e-06 Force max component initial, final = 0.130096 8.35929e-07 Final line search alpha, max atom move = 1 8.35929e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44125 | 0.44125 | 0.44125 | 0.0 | 77.91 Neigh | 0.051551 | 0.051551 | 0.051551 | 0.0 | 9.10 Comm | 0.010013 | 0.010013 | 0.010013 | 0.0 | 1.77 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.06298 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 691274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691274 -389.30381 -389.30381 216.62928 141.92979 81.484793 426.47326 -389.30381 0 691300 -389.30708 -389.30708 -18.664345 -30.038705 10.132961 -36.087292 -389.30708 0 691400 -389.30721 -389.30721 -3.6173568 -2.9269768 -3.7222009 -4.2028928 -389.30721 0 691500 -389.30721 -389.30721 -0.025515276 0.65726345 -0.1237006 -0.61010868 -389.30721 0 691600 -389.30721 -389.30721 0.0087189737 0.0034738341 -0.10802515 0.13070823 -389.30721 0 691692 -389.30721 -389.30721 2.8886681e-05 -0.00016363577 -4.9252212e-05 0.00029954802 -389.30721 0 Loop time of 0.603088 on 1 procs for 418 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 = -389.30380987 -389.30721024 -389.30721024 Force two-norm initial, final = 0.587087 5.66066e-07 Force max component initial, final = 0.506459 3.55731e-07 Final line search alpha, max atom move = 1 3.55731e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42559 | 0.42559 | 0.42559 | 0.0 | 70.57 Neigh | 0.094998 | 0.094998 | 0.094998 | 0.0 | 15.75 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 1.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.07 Other | | 0.07015 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 84 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 : 691692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691692 -389.2091 -389.2091 275.37992 141.63399 61.931451 622.57432 -389.2091 0 691700 -389.21321 -389.21321 39.191437 92.264117 106.8956 -81.585409 -389.21321 0 691800 -389.21471 -389.21471 1.9710141 -2.6511545 5.3376896 3.2265072 -389.21471 0 691900 -389.21473 -389.21473 -0.40082923 -0.33998443 -0.29717746 -0.56532579 -389.21473 0 692000 -389.21473 -389.21473 -0.57215362 -0.76100922 -0.32787003 -0.62758162 -389.21473 0 692100 -389.21473 -389.21473 0.005750582 0.0200712 0.00032346374 -0.0031429178 -389.21473 0 692200 -389.21473 -389.21473 -0.00016189123 0.00039051651 -0.00041793643 -0.00045825379 -389.21473 0 692300 -389.21473 -389.21473 2.9601244e-06 1.7716477e-05 9.566522e-06 -1.8402626e-05 -389.21473 0 692400 -389.21473 -389.21473 1.3397076e-06 5.1709869e-07 -3.0506284e-06 6.5526526e-06 -389.21473 0 692500 -389.21473 -389.21473 1.2527542e-08 8.1038264e-09 1.9977716e-09 2.7481027e-08 -389.21473 0 692599 -389.21473 -389.21473 2.7514702e-09 3.5855781e-09 8.2481771e-10 3.8440147e-09 -389.21473 0 Loop time of 0.648068 on 1 procs for 907 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 = -389.209098527 -389.214733109 -389.214733109 Force two-norm initial, final = 0.813178 1.58487e-11 Force max component initial, final = 0.739549 4.5658e-12 Final line search alpha, max atom move = 1 4.5658e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 81.90 Neigh | 0.026083 | 0.026083 | 0.026083 | 0.0 | 4.02 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 3.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.14 Other | | 0.06943 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 692599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692599 -389.09894 -389.09894 332.37729 141.50151 84.21163 771.41871 -389.09894 0 692600 -389.09923 -389.09923 -257.69961 -360.19262 -373.47914 -39.427085 -389.09923 0 692700 -389.10669 -389.10669 -29.574693 -65.120498 -2.2498835 -21.353696 -389.10669 0 692800 -389.10679 -389.10679 -0.38363256 -0.53859159 -0.22739376 -0.38491234 -389.10679 0 692900 -389.1068 -389.1068 0.42388247 0.43192129 0.54273012 0.296996 -389.1068 0 693000 -389.1068 -389.1068 1.1117727 1.0835915 1.1199643 1.1317624 -389.1068 0 693100 -389.1068 -389.1068 -0.14573684 -0.21268929 -0.093586619 -0.13093461 -389.1068 0 693200 -389.1068 -389.1068 -0.013314382 0.017197857 -0.035164214 -0.021976788 -389.1068 0 693300 -389.1068 -389.1068 -0.0060811619 -0.0043217719 -0.0082296689 -0.0056920447 -389.1068 0 693400 -389.1068 -389.1068 -0.00067215989 -0.00074630279 -0.00059377742 -0.00067639944 -389.1068 0 693437 -389.1068 -389.1068 2.383771e-05 3.087205e-05 1.3264414e-05 2.7376667e-05 -389.1068 0 Loop time of 0.698658 on 1 procs for 838 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 = -389.098935039 -389.106795794 -389.106795794 Force two-norm initial, final = 0.991709 5.17726e-08 Force max component initial, final = 0.916691 3.67123e-08 Final line search alpha, max atom move = 1 3.67123e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58542 | 0.58542 | 0.58542 | 0.0 | 83.79 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 2.99 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 2.85 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.13 Other | | 0.07134 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 60 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 : 693437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693437 -388.98323 -388.98323 415.21854 209.14683 154.10683 882.40195 -388.98323 0 693500 -388.99337 -388.99337 -1.7365205 -15.662665 28.956057 -18.502953 -388.99337 0 693600 -388.99357 -388.99357 2.578821 5.6716599 1.9637257 0.10107732 -388.99357 0 693700 -388.99359 -388.99359 -3.9541618 -3.417262 -4.7255801 -3.7196435 -388.99359 0 693800 -388.9936 -388.9936 0.080507544 -0.35653542 0.87092077 -0.27286271 -388.9936 0 693900 -388.9936 -388.9936 -0.28338193 -0.28591835 -0.34611474 -0.2181127 -388.9936 0 694000 -388.9936 -388.9936 -0.00090922376 0.0027558137 -0.00092973547 -0.0045537495 -388.9936 0 694100 -388.9936 -388.9936 -3.3438354e-06 -5.2311109e-06 -3.6760102e-06 -1.1243849e-06 -388.9936 0 694200 -388.9936 -388.9936 -4.3961449e-07 -2.0332986e-07 4.7720231e-08 -1.1632338e-06 -388.9936 0 694224 -388.9936 -388.9936 -6.6896756e-08 -6.9587812e-08 -7.4654231e-08 -5.6448225e-08 -388.9936 0 Loop time of 0.53704 on 1 procs for 787 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 = -388.98322803 -388.993595711 -388.993595711 Force two-norm initial, final = 1.14697 1.41033e-10 Force max component initial, final = 1.04909 8.8809e-11 Final line search alpha, max atom move = 1 8.8809e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41892 | 0.41892 | 0.41892 | 0.0 | 78.01 Neigh | 0.038332 | 0.038332 | 0.038332 | 0.0 | 7.14 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.54 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.14 Other | | 0.05991 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 694224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694224 -388.87699 -388.87699 494.09196 323.85342 206.56356 951.8589 -388.87699 0 694300 -388.88926 -388.88926 -17.67425 -13.060951 -41.268509 1.3067088 -388.88926 0 694400 -388.8895 -388.8895 -1.915037 -1.8548608 -2.0649854 -1.8252647 -388.8895 0 694500 -388.88951 -388.88951 0.38859172 1.9966223 0.50136644 -1.3322135 -388.88951 0 694600 -388.88951 -388.88951 -0.0010792016 0.017853621 0.0026715459 -0.023762772 -388.88951 0 694700 -388.88951 -388.88951 -0.0074032957 -0.007239746 0.012023814 -0.026993955 -388.88951 0 694800 -388.88951 -388.88951 0.00019347789 0.00021261294 0.00020010799 0.00016771275 -388.88951 0 694900 -388.88951 -388.88951 -6.1787857e-06 -6.7303587e-06 -6.2269808e-06 -5.5790176e-06 -388.88951 0 694997 -388.88951 -388.88951 -1.6003087e-07 -1.5959851e-07 -1.6317682e-07 -1.5731727e-07 -388.88951 0 Loop time of 0.716341 on 1 procs for 773 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 = -388.876991409 -388.889510606 -388.889510606 Force two-norm initial, final = 1.26951 4.37477e-10 Force max component initial, final = 1.13251 1.94314e-10 Final line search alpha, max atom move = 1 1.94314e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58793 | 0.58793 | 0.58793 | 0.0 | 82.07 Neigh | 0.036412 | 0.036412 | 0.036412 | 0.0 | 5.08 Comm | 0.037055 | 0.037055 | 0.037055 | 0.0 | 5.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.05409 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 111 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 : 694997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694997 -388.86043 -388.86043 112.25737 47.649443 105.67905 183.44361 -388.86043 0 695000 -388.86053 -388.86053 238.75736 236.44182 225.22983 254.60042 -388.86053 0 695100 -388.86115 -388.86115 -0.76278203 -2.0997259 -0.67868775 0.49006758 -388.86115 0 695200 -388.86116 -388.86116 0.43926088 -0.52588667 -0.90383697 2.7475063 -388.86116 0 695300 -388.86116 -388.86116 0.044305687 0.046964717 0.024390695 0.061561648 -388.86116 0 695346 -388.86116 -388.86116 -0.041263317 -0.080974512 -0.0081115714 -0.034703868 -388.86116 0 Loop time of 0.242416 on 1 procs for 349 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 = -388.860433842 -388.861155939 -388.861155939 Force two-norm initial, final = 0.271327 0.000108829 Force max component initial, final = 0.218458 9.64567e-05 Final line search alpha, max atom move = 1 9.64567e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19545 | 0.19545 | 0.19545 | 0.0 | 80.63 Neigh | 0.011244 | 0.011244 | 0.011244 | 0.0 | 4.64 Comm | 0.0086997 | 0.0086997 | 0.0086997 | 0.0 | 3.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.15 Other | | 0.02656 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 36 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 : 695346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695346 -388.76333 -388.76333 398.52017 286.31052 123.37423 785.87575 -388.76333 0 695400 -388.77283 -388.77283 -11.82392 -13.380925 -14.14509 -7.9457435 -388.77283 0 695500 -388.77314 -388.77314 2.6407603 12.900471 -6.8645894 1.8863995 -388.77314 0 695600 -388.77315 -388.77315 -1.4712411 -0.60906143 -0.968572 -2.83609 -388.77315 0 695700 -388.77315 -388.77315 -0.14395814 -0.94106443 -0.40912899 0.91831899 -388.77315 0 695800 -388.77315 -388.77315 -0.0023422528 -0.0074348435 -0.0091004374 0.0095085226 -388.77315 0 695900 -388.77315 -388.77315 4.7623517e-06 0.0001580735 0.0001517427 -0.00029552914 -388.77315 0 696000 -388.77315 -388.77315 1.0855561e-07 -3.2045395e-07 -1.2644327e-07 7.7256405e-07 -388.77315 0 696100 -388.77315 -388.77315 1.6755064e-08 -6.1931472e-08 7.1743985e-08 4.045268e-08 -388.77315 0 696200 -388.77315 -388.77315 1.4098359e-09 1.3808739e-09 1.0084206e-08 -7.2355721e-09 -388.77315 0 696300 -388.77315 -388.77315 1.4719039e-09 3.5245568e-09 -1.1559169e-09 2.0470718e-09 -388.77315 0 696327 -388.77315 -388.77315 1.7601279e-09 1.0990861e-09 4.1828982e-09 -1.6007027e-12 -388.77315 0 Loop time of 0.606068 on 1 procs for 981 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 = -388.763325965 -388.773147244 -388.773147244 Force two-norm initial, final = 1.05 6.11116e-12 Force max component initial, final = 0.936093 4.98669e-12 Final line search alpha, max atom move = 1 4.98669e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48492 | 0.48492 | 0.48492 | 0.0 | 80.01 Neigh | 0.03656 | 0.03656 | 0.03656 | 0.0 | 6.03 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 3.57 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.15 Other | | 0.06188 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 104 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 : 696327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696327 -388.69154 -388.69154 366.84206 304.85416 112.15902 683.51299 -388.69154 0 696400 -388.70076 -388.70076 -31.932638 -38.183389 -29.680985 -27.933539 -388.70076 0 696500 -388.70125 -388.70125 -0.85776608 -3.7852665 -2.2054044 3.4173727 -388.70125 0 696600 -388.70127 -388.70127 1.9877928 2.1831469 1.600447 2.1797844 -388.70127 0 696700 -388.70127 -388.70127 -0.032352503 -0.020002027 0.045861909 -0.12291739 -388.70127 0 696800 -388.70127 -388.70127 -0.0041930967 -0.10858177 0.026504714 0.06949777 -388.70127 0 696900 -388.70127 -388.70127 -0.0019613676 -0.004197878 -0.0012142856 -0.00047193919 -388.70127 0 697000 -388.70127 -388.70127 -0.00065116124 0.0013641265 -0.0078815046 0.0045638944 -388.70127 0 697040 -388.70127 -388.70127 0.0036749422 0.0042656277 0.003461546 0.003297653 -388.70127 0 Loop time of 0.523383 on 1 procs for 713 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 = -388.691538255 -388.701268088 -388.701268088 Force two-norm initial, final = 0.938485 7.71909e-06 Force max component initial, final = 0.814815 5.08982e-06 Final line search alpha, max atom move = 1 5.08982e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3979 | 0.3979 | 0.3979 | 0.0 | 76.03 Neigh | 0.043904 | 0.043904 | 0.043904 | 0.0 | 8.39 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 4.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.13 Other | | 0.05632 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 697040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697040 -388.64115 -388.64115 302.77991 298.62715 99.804454 509.90814 -388.64115 0 697100 -388.65062 -388.65062 -179.22689 -144.76715 -201.9908 -190.92272 -388.65062 0 697200 -388.65121 -388.65121 -2.9293306 -3.4377954 -2.7510426 -2.5991539 -388.65121 0 697300 -388.65124 -388.65124 -1.0210752 -5.0489437 -1.6571946 3.6429128 -388.65124 0 697400 -388.65124 -388.65124 -0.079103072 0.73790985 -0.19092247 -0.78429659 -388.65124 0 697500 -388.65124 -388.65124 -0.038756405 -0.036836047 -0.050748886 -0.028684282 -388.65124 0 697574 -388.65124 -388.65124 -0.0044900253 0.00012734725 -0.016955336 0.0033579128 -388.65124 0 Loop time of 0.411934 on 1 procs for 534 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641151641 -388.651239926 -388.651239926 Force two-norm initial, final = 0.74497 3.14207e-05 Force max component initial, final = 0.608448 2.02589e-05 Final line search alpha, max atom move = 1 2.02589e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32207 | 0.32207 | 0.32207 | 0.0 | 78.18 Neigh | 0.036752 | 0.036752 | 0.036752 | 0.0 | 8.92 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 3.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03833 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14222 Ave neighs/atom = 122.603 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697574 -388.61203 -388.61203 262.15489 299.4997 69.784277 417.18069 -388.61203 0 697600 -388.61737 -388.61737 -12.712417 -13.310571 -16.479586 -8.3470955 -388.61737 0 697700 -388.61853 -388.61853 -9.7528267 -9.5766677 -20.531125 0.84931211 -388.61853 0 697800 -388.61856 -388.61856 -0.35628537 -1.2151072 -0.93828859 1.0845397 -388.61856 0 697900 -388.61856 -388.61856 1.984916 3.5963571 2.5305208 -0.17213006 -388.61856 0 698000 -388.61856 -388.61856 -0.0090499775 -0.00048019315 -0.021713525 -0.0049562143 -388.61856 0 698085 -388.61856 -388.61856 0.00089576837 -0.00092217989 0.0012311724 0.0023783126 -388.61856 0 Loop time of 0.526041 on 1 procs for 511 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 = -388.612029457 -388.618562419 -388.618562419 Force two-norm initial, final = 0.640687 1.37713e-05 Force max component initial, final = 0.498342 3.97845e-06 Final line search alpha, max atom move = 1 3.97845e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36294 | 0.36294 | 0.36294 | 0.0 | 68.99 Neigh | 0.10807 | 0.10807 | 0.10807 | 0.0 | 20.54 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 2.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.03948 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 133 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 : 698085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698085 -388.59784 -388.59784 329.55989 424.4283 83.374972 480.8764 -388.59784 0 698100 -388.60208 -388.60208 -45.580881 120.359 -388.208 131.10636 -388.60208 0 698200 -388.61263 -388.61263 23.12614 115.09868 -25.454084 -20.266177 -388.61263 0 698300 -388.61384 -388.61384 4.0312801 11.008336 -4.5990464 5.6845503 -388.61384 0 698400 -388.6139 -388.6139 1.3931901 1.376137 1.7592849 1.0441484 -388.6139 0 698500 -388.61391 -388.61391 0.90695976 0.14463444 0.65751367 1.9187312 -388.61391 0 698600 -388.61391 -388.61391 0.30784694 -0.34680521 0.27938113 0.9909649 -388.61391 0 698700 -388.61391 -388.61391 0.13512287 -0.057164848 0.079468519 0.38306493 -388.61391 0 698800 -388.61391 -388.61391 -0.025562448 -0.028135733 -0.026109294 -0.022442316 -388.61391 0 698879 -388.61391 -388.61391 -0.0039012277 -0.0036819387 -0.023655048 0.015633304 -388.61391 0 Loop time of 0.56214 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597837299 -388.61391424 -388.61391424 Force two-norm initial, final = 0.787993 3.44918e-05 Force max component initial, final = 0.574943 2.83755e-05 Final line search alpha, max atom move = 1 2.83755e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42054 | 0.42054 | 0.42054 | 0.0 | 74.81 Neigh | 0.063133 | 0.063133 | 0.063133 | 0.0 | 11.23 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 3.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.14 Other | | 0.05606 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 189 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698879 -388.62164 -388.62164 173.39793 161.11226 121.97883 237.10269 -388.62164 0 698900 -388.62261 -388.62261 -6.0556742 11.189819 43.879798 -73.23664 -388.62261 0 699000 -388.62306 -388.62306 -0.11675403 -0.31926607 -0.0035073988 -0.027488635 -388.62306 0 699100 -388.62306 -388.62306 -0.1901967 -0.20618452 -0.13755522 -0.22685035 -388.62306 0 699200 -388.62306 -388.62306 -0.00043696765 -0.021019836 0.0038282943 0.015880638 -388.62306 0 699300 -388.62306 -388.62306 -0.0010165403 0.0031067502 -0.002824635 -0.0033317361 -388.62306 0 699400 -388.62306 -388.62306 -8.9363049e-06 -9.8406727e-07 -2.3347026e-05 -2.4778216e-06 -388.62306 0 699500 -388.62306 -388.62306 -3.3151925e-07 1.2593457e-06 -4.0389823e-07 -1.8500052e-06 -388.62306 0 699600 -388.62306 -388.62306 2.913574e-08 2.8805079e-08 1.3459995e-08 4.5142147e-08 -388.62306 0 699657 -388.62306 -388.62306 -7.3046553e-09 -1.589543e-08 -1.0554691e-08 4.5361553e-09 -388.62306 0 Loop time of 0.521425 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621637083 -388.62306481 -388.62306481 Force two-norm initial, final = 0.379611 2.56292e-11 Force max component initial, final = 0.284251 1.90645e-11 Final line search alpha, max atom move = 1 1.90645e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 81.23 Neigh | 0.019894 | 0.019894 | 0.019894 | 0.0 | 3.82 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 3.59 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.15 Other | | 0.05832 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 699657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699657 -388.62749 -388.62749 123.1072 99.932585 126.08713 143.3019 -388.62749 0 699700 -388.62793 -388.62793 13.806777 8.2517032 18.216802 14.951825 -388.62793 0 699800 -388.62796 -388.62796 0.28605215 -0.20975527 0.63917053 0.42874119 -388.62796 0 699900 -388.62796 -388.62796 0.41491318 0.87963002 0.3945734 -0.029463873 -388.62796 0 700000 -388.62796 -388.62796 0.29812533 0.43635085 0.30989571 0.14812944 -388.62796 0 700100 -388.62796 -388.62796 -0.18671897 -0.31288423 -0.057646989 -0.18962568 -388.62796 0 700200 -388.62796 -388.62796 -0.066817181 -0.042967253 -0.17563223 0.01814794 -388.62796 0 700300 -388.62796 -388.62796 -0.037687479 -0.056929694 -0.068933864 0.012801122 -388.62796 0 700400 -388.62796 -388.62796 0.22576202 0.24464045 0.21042561 0.22222 -388.62796 0 700500 -388.62796 -388.62796 -0.0007853234 -0.00059298453 -0.00075445235 -0.0010085333 -388.62796 0 700600 -388.62796 -388.62796 0.00011355758 0.00011761487 0.00011460631 0.00010845155 -388.62796 0 700700 -388.62796 -388.62796 -3.4230199e-06 -4.2483178e-06 -4.1386285e-06 -1.8821133e-06 -388.62796 0 700800 -388.62796 -388.62796 -2.7867147e-07 -2.4506477e-07 -3.3190787e-07 -2.5904177e-07 -388.62796 0 700804 -388.62796 -388.62796 -3.4777799e-08 -5.9448751e-08 -5.9891916e-08 1.500727e-08 -388.62796 0 Loop time of 0.78315 on 1 procs for 1147 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 = -388.627488812 -388.627960872 -388.627960872 Force two-norm initial, final = 0.261512 1.83902e-10 Force max component initial, final = 0.171887 7.18543e-11 Final line search alpha, max atom move = 1 7.18543e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6488 | 0.6488 | 0.6488 | 0.0 | 82.84 Neigh | 0.020928 | 0.020928 | 0.020928 | 0.0 | 2.67 Comm | 0.026713 | 0.026713 | 0.026713 | 0.0 | 3.41 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.15 Other | | 0.08535 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 58 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 : 700804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700804 -388.62502 -388.62502 -67.029496 -53.983621 -71.552987 -75.551881 -388.62502 0 700900 -388.62516 -388.62516 -0.017780543 0.29745231 -0.25566347 -0.095130468 -388.62516 0 701000 -388.62516 -388.62516 0.01286953 0.027718773 -0.0033887038 0.01427852 -388.62516 0 701100 -388.62516 -388.62516 0.017785661 -0.04199546 -0.040339057 0.1356915 -388.62516 0 701200 -388.62516 -388.62516 0.011189412 0.016911646 -0.0040235171 0.020680107 -388.62516 0 701239 -388.62516 -388.62516 0.00024409618 -0.002754008 0.0007844642 0.0027018323 -388.62516 0 Loop time of 0.288512 on 1 procs for 435 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 = -388.625016372 -388.625159434 -388.625159434 Force two-norm initial, final = 0.142198 6.26046e-06 Force max component initial, final = 0.0906502 3.30383e-06 Final line search alpha, max atom move = 1 3.30383e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23566 | 0.23566 | 0.23566 | 0.0 | 81.68 Neigh | 0.010889 | 0.010889 | 0.010889 | 0.0 | 3.77 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 3.52 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.15 Other | | 0.03129 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 701239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701239 -388.61596 -388.61596 -156.94106 -143.40676 -126.62195 -200.79446 -388.61596 0 701300 -388.61726 -388.61726 -62.53911 -38.555141 -77.770567 -71.291622 -388.61726 0 701400 -388.61752 -388.61752 2.6820329 2.4405873 3.7773947 1.8281166 -388.61752 0 701500 -388.61756 -388.61756 -0.12651244 -1.0877973 0.16478438 0.54347562 -388.61756 0 701600 -388.61756 -388.61756 -1.6853363 -1.1432977 -1.4163468 -2.4963643 -388.61756 0 701700 -388.61756 -388.61756 -0.2389386 -0.34808065 -0.30613782 -0.062597336 -388.61756 0 701800 -388.61756 -388.61756 -0.18123218 -0.16054778 -0.26263048 -0.12051828 -388.61756 0 701900 -388.61756 -388.61756 -0.12911818 -0.21198615 -0.07796641 -0.097401984 -388.61756 0 702000 -388.61756 -388.61756 0.14412324 0.16232777 0.14029542 0.12974652 -388.61756 0 702100 -388.61756 -388.61756 -0.094818553 -0.019814291 -0.20651044 -0.058130931 -388.61756 0 702200 -388.61756 -388.61756 0.00019752556 -0.0053524328 -0.023537878 0.029482888 -388.61756 0 702300 -388.61756 -388.61756 0.00041090988 4.7977374e-05 0.0012658662 -8.1113966e-05 -388.61756 0 702358 -388.61756 -388.61756 -5.8239209e-06 0.00039442536 -0.0003278607 -8.4036424e-05 -388.61756 0 Loop time of 0.821197 on 1 procs for 1119 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 = -388.615956596 -388.617556897 -388.617556897 Force two-norm initial, final = 0.337376 6.55867e-07 Force max component initial, final = 0.240878 4.72734e-07 Final line search alpha, max atom move = 1 4.72734e-07 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66542 | 0.66542 | 0.66542 | 0.0 | 81.03 Neigh | 0.036187 | 0.036187 | 0.036187 | 0.0 | 4.41 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 3.49 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.15 Other | | 0.08951 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 702358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702358 -388.6093 -388.6093 -269.84048 -274.00839 -118.45826 -417.05479 -388.6093 0 702400 -388.61449 -388.61449 -357.58928 -26.615735 -745.56296 -300.58914 -388.61449 0 702500 -388.61669 -388.61669 1.6309679 4.049068 1.6538103 -0.80997453 -388.61669 0 702600 -388.61686 -388.61686 -0.55413304 -3.655867 -4.5469176 6.5403854 -388.61686 0 702700 -388.61687 -388.61687 1.2954689 1.7992686 1.4517734 0.63536464 -388.61687 0 702800 -388.61687 -388.61687 0.3168416 0.46615305 0.081331238 0.40304049 -388.61687 0 702900 -388.61687 -388.61687 -0.693866 -0.71021568 -1.0836149 -0.28776739 -388.61687 0 703000 -388.61687 -388.61687 0.03511385 -0.017551557 0.10339116 0.019501943 -388.61687 0 703100 -388.61687 -388.61687 -0.1556624 -0.06139714 -0.20476283 -0.20082722 -388.61687 0 703131 -388.61687 -388.61687 0.00033250567 0.00051155798 -0.0033697044 0.0038556634 -388.61687 0 Loop time of 0.613633 on 1 procs for 773 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 = -388.609296728 -388.616872275 -388.616872275 Force two-norm initial, final = 0.623264 2.38012e-05 Force max component initial, final = 0.499859 4.97642e-06 Final line search alpha, max atom move = 1 4.97642e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45425 | 0.45425 | 0.45425 | 0.0 | 74.03 Neigh | 0.074151 | 0.074151 | 0.074151 | 0.0 | 12.08 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 3.82 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.13 Other | | 0.06085 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 199 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703131 -388.62723 -388.62723 -352.8198 -424.08152 -92.576429 -541.80144 -388.62723 0 703200 -388.63692 -388.63692 37.895408 36.875084 113.14506 -36.333921 -388.63692 0 703300 -388.63791 -388.63791 -12.47642 -14.846562 -18.179621 -4.4030766 -388.63791 0 703400 -388.6381 -388.6381 -0.22675677 -1.0066491 -2.2354606 2.5618394 -388.6381 0 703500 -388.6381 -388.6381 -0.88516603 -0.43681211 1.0419834 -3.2606694 -388.6381 0 703600 -388.6381 -388.6381 -0.47748975 -0.29578626 -0.74385998 -0.39282301 -388.6381 0 703700 -388.6381 -388.6381 -0.010105758 -0.0062713207 0.0082337839 -0.032279738 -388.6381 0 703800 -388.6381 -388.6381 -0.10432134 -0.091853576 -0.13445531 -0.086655143 -388.6381 0 703900 -388.6381 -388.6381 0.028364917 0.062573664 -0.06376189 0.086282976 -388.6381 0 704000 -388.6381 -388.6381 0.00014242885 -0.0025895816 0.0077703903 -0.0047535221 -388.6381 0 704051 -388.6381 -388.6381 -0.00036658392 0.003437331 -0.0086429593 0.0041058765 -388.6381 0 Loop time of 0.625324 on 1 procs for 920 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 = -388.627225856 -388.638101652 -388.638101652 Force two-norm initial, final = 0.845431 1.27684e-05 Force max component initial, final = 0.648468 1.0326e-05 Final line search alpha, max atom move = 1 1.0326e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47284 | 0.47284 | 0.47284 | 0.0 | 75.61 Neigh | 0.059352 | 0.059352 | 0.059352 | 0.0 | 9.49 Comm | 0.02311 | 0.02311 | 0.02311 | 0.0 | 3.70 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.13 Other | | 0.06903 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704051 -388.67204 -388.67204 -331.16684 -291.98341 -88.352789 -613.16431 -388.67204 0 704100 -388.68096 -388.68096 -8.9882176 -20.939878 -1.5463429 -4.4784321 -388.68096 0 704200 -388.68227 -388.68227 8.0381065 -1.4575307 14.190745 11.381105 -388.68227 0 704300 -388.68237 -388.68237 -1.2046024 -2.1583181 -1.2593029 -0.19618623 -388.68237 0 704400 -388.68237 -388.68237 0.0062277032 0.00050957081 0.034991095 -0.016817556 -388.68237 0 704500 -388.68237 -388.68237 0.053618826 0.056804702 0.056198691 0.047853087 -388.68237 0 704600 -388.68237 -388.68237 0.0001792184 0.00038757757 -3.6419153e-05 0.00018649677 -388.68237 0 704700 -388.68237 -388.68237 9.4635837e-08 1.5954432e-07 1.6988174e-08 1.0737501e-07 -388.68237 0 704800 -388.68237 -388.68237 1.2179132e-08 -8.5390107e-10 1.4191675e-08 2.3199621e-08 -388.68237 0 704900 -388.68237 -388.68237 -4.9968488e-09 -7.5504059e-09 -4.8782687e-09 -2.5618718e-09 -388.68237 0 704941 -388.68237 -388.68237 3.3602981e-09 3.0301315e-09 4.0405455e-09 3.0102174e-09 -388.68237 0 Loop time of 0.571217 on 1 procs for 890 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 = -388.672043115 -388.682368811 -388.682368811 Force two-norm initial, final = 0.838696 8.58602e-12 Force max component initial, final = 0.732803 4.8217e-12 Final line search alpha, max atom move = 1 4.8217e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44657 | 0.44657 | 0.44657 | 0.0 | 78.18 Neigh | 0.048577 | 0.048577 | 0.048577 | 0.0 | 8.50 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.46 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.14 Other | | 0.05537 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 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 : 704941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704941 -388.73933 -388.73933 -283.2532 -274.1269 -111.63818 -463.99452 -388.73933 0 705000 -388.74856 -388.74856 -35.986051 -11.273636 -59.82282 -36.861697 -388.74856 0 705100 -388.74921 -388.74921 -2.5115778 -1.5906099 -2.6651989 -3.2789245 -388.74921 0 705200 -388.74923 -388.74923 -2.2246606 -2.3365259 -2.6421634 -1.6952925 -388.74923 0 705300 -388.74923 -388.74923 0.30509972 0.32357896 0.27845439 0.31326581 -388.74923 0 705400 -388.74923 -388.74923 -0.1502843 -0.13838327 -0.15621509 -0.15625455 -388.74923 0 705500 -388.74923 -388.74923 -0.12934083 -0.065638383 -0.15428469 -0.16809941 -388.74923 0 705600 -388.74923 -388.74923 -0.076816074 -0.095292954 -0.05210186 -0.083053407 -388.74923 0 705700 -388.74923 -388.74923 0.025758841 0.046429672 -0.035616674 0.066463526 -388.74923 0 705800 -388.74923 -388.74923 8.9556154e-05 0.00054257569 -0.00031398066 4.0073435e-05 -388.74923 0 705900 -388.74923 -388.74923 1.3010391e-05 1.3313719e-05 1.4753303e-05 1.0964151e-05 -388.74923 0 706000 -388.74923 -388.74923 -1.4138305e-06 -1.0760924e-07 -1.8364088e-06 -2.2974734e-06 -388.74923 0 706100 -388.74923 -388.74923 -9.1793686e-09 1.2148177e-08 -1.2971287e-08 -2.6714995e-08 -388.74923 0 706154 -388.74923 -388.74923 3.2509506e-09 1.2958267e-09 2.2969975e-09 6.1600275e-09 -388.74923 0 Loop time of 0.748668 on 1 procs for 1213 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 = -388.739325971 -388.749230378 -388.749230378 Force two-norm initial, final = 0.688257 1.05911e-11 Force max component initial, final = 0.553856 7.35425e-12 Final line search alpha, max atom move = 1 7.35425e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 81.43 Neigh | 0.03186 | 0.03186 | 0.03186 | 0.0 | 4.26 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 3.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.15 Other | | 0.07939 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 103 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 : 706154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706154 -388.82504 -388.82504 -292.53945 -266.43919 -118.77263 -492.40653 -388.82504 0 706200 -388.83274 -388.83274 30.213466 34.423139 49.991287 6.2259724 -388.83274 0 706300 -388.83319 -388.83319 1.4903154 0.28135292 4.687286 -0.49769261 -388.83319 0 706400 -388.83319 -388.83319 -0.4414944 -0.11446885 0.099716397 -1.3097307 -388.83319 0 706500 -388.83319 -388.83319 -0.7133541 -0.76226062 -0.0031296735 -1.374672 -388.83319 0 706600 -388.83319 -388.83319 0.020086746 0.015808834 0.030493668 0.013957736 -388.83319 0 706700 -388.83319 -388.83319 0.0047223475 -0.0013904194 0.016811919 -0.0012544574 -388.83319 0 706800 -388.83319 -388.83319 0.02181145 0.01746946 0.026526756 0.021438133 -388.83319 0 706900 -388.83319 -388.83319 0.00076440214 0.0082610057 -0.011486695 0.0055188954 -388.83319 0 706976 -388.83319 -388.83319 0.00021704222 -0.0012523464 -0.0011111256 0.0030145987 -388.83319 0 Loop time of 0.551161 on 1 procs for 822 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 = -388.825041487 -388.833193501 -388.833193501 Force two-norm initial, final = 0.719653 4.17917e-06 Force max component initial, final = 0.587168 3.59483e-06 Final line search alpha, max atom move = 1 3.59483e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43131 | 0.43131 | 0.43131 | 0.0 | 78.26 Neigh | 0.042298 | 0.042298 | 0.042298 | 0.0 | 7.67 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 3.63 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.13 Other | | 0.05663 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706976 -388.92118 -388.92118 -388.27571 -343.22041 -210.03723 -611.56951 -388.92118 0 707000 -388.93042 -388.93042 49.58183 401.71078 -64.404615 -188.56068 -388.93042 0 707100 -388.93374 -388.93374 -2.8287076 -15.568874 -11.420272 18.503023 -388.93374 0 707200 -388.93381 -388.93381 1.8944507 5.6814822 1.7754373 -1.7735675 -388.93381 0 707300 -388.93381 -388.93381 0.88911206 2.579488 -1.596615 1.6844632 -388.93381 0 707400 -388.93382 -388.93382 0.91321893 0.65674427 0.93256358 1.1503489 -388.93382 0 707500 -388.93382 -388.93382 0.01340356 0.014979652 0.01298819 0.012242837 -388.93382 0 707550 -388.93382 -388.93382 -0.018179538 -0.020523008 -0.01726814 -0.016747466 -388.93382 0 Loop time of 0.382137 on 1 procs for 574 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 = -388.921184905 -388.93381551 -388.93381551 Force two-norm initial, final = 0.914006 3.78512e-05 Force max component initial, final = 0.7287 2.44249e-05 Final line search alpha, max atom move = 1 2.44249e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28704 | 0.28704 | 0.28704 | 0.0 | 75.12 Neigh | 0.043049 | 0.043049 | 0.043049 | 0.0 | 11.27 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 3.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.12 Other | | 0.03687 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707550 -389.04575 -389.04575 -463.05764 -296.18695 -184.5708 -908.41516 -389.04575 0 707600 -389.05844 -389.05844 23.047874 30.928634 30.699686 7.515302 -389.05844 0 707700 -389.05901 -389.05901 -2.143327 -0.67565636 -2.6773297 -3.0769949 -389.05901 0 707800 -389.05901 -389.05901 -1.6854574 -2.3157529 -0.021410867 -2.7192084 -389.05901 0 707900 -389.05902 -389.05902 -1.6396812 -2.263616 -0.57705517 -2.0783723 -389.05902 0 708000 -389.05902 -389.05902 0.015479399 -0.14101463 0.19808373 -0.010630903 -389.05902 0 708100 -389.05902 -389.05902 0.052124481 0.081798928 0.034317363 0.040257152 -389.05902 0 708169 -389.05902 -389.05902 -0.032804602 -0.059014508 -0.023975162 -0.015424136 -389.05902 0 Loop time of 0.414084 on 1 procs for 619 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 = -389.045752615 -389.059018376 -389.059018376 Force two-norm initial, final = 1.20121 7.85172e-05 Force max component initial, final = 1.08112 7.01596e-05 Final line search alpha, max atom move = 1 7.01596e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31152 | 0.31152 | 0.31152 | 0.0 | 75.23 Neigh | 0.04695 | 0.04695 | 0.04695 | 0.0 | 11.34 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 3.76 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.13 Other | | 0.03944 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 148 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708169 -389.18007 -389.18007 -324.6018 -116.01104 -90.960196 -766.83415 -389.18007 0 708200 -389.18827 -389.18827 7.9516046 3.34407 -1.3980158 21.90876 -389.18827 0 708300 -389.18904 -389.18904 -1.1019347 -2.3102087 -2.1238879 1.1282927 -389.18904 0 708400 -389.18904 -389.18904 -0.45903852 -1.8441492 1.7110836 -1.24405 -389.18904 0 708500 -389.18904 -389.18904 -0.0052035972 0.028682757 -0.0054654631 -0.038828086 -389.18904 0 708600 -389.18904 -389.18904 -0.0030446418 -0.0017695923 0.0072764618 -0.014640795 -389.18904 0 708689 -389.18904 -389.18904 -0.00025817409 -0.0058450251 -0.00029796834 0.0053684711 -389.18904 0 Loop time of 0.337427 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18007407 -389.189044855 -389.189044855 Force two-norm initial, final = 0.976499 9.47524e-06 Force max component initial, final = 0.911769 6.94426e-06 Final line search alpha, max atom move = 1 6.94426e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26411 | 0.26411 | 0.26411 | 0.0 | 78.27 Neigh | 0.027784 | 0.027784 | 0.027784 | 0.0 | 8.23 Comm | 0.012072 | 0.012072 | 0.012072 | 0.0 | 3.58 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.14 Other | | 0.0329 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 708689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708689 -389.30364 -389.30364 -251.62363 -61.98234 -55.829557 -637.059 -389.30364 0 708700 -389.30944 -389.30944 -44.758004 30.559956 42.949352 -207.78332 -389.30944 0 708800 -389.3106 -389.3106 16.256432 14.399393 14.352856 20.017048 -389.3106 0 708900 -389.31064 -389.31064 0.69152167 1.0999236 0.2658651 0.70877634 -389.31064 0 709000 -389.31064 -389.31064 0.26497802 0.38842351 0.040872852 0.36563771 -389.31064 0 709100 -389.31064 -389.31064 -0.16619473 -0.44194489 -0.06616481 0.0095255141 -389.31064 0 709200 -389.31064 -389.31064 -0.059653476 0.08983026 0.053245515 -0.3220362 -389.31064 0 709300 -389.31064 -389.31064 -0.0029310863 -0.038993722 0.018849629 0.011350835 -389.31064 0 709400 -389.31064 -389.31064 -0.11608045 -0.13605336 -0.13159995 -0.08058805 -389.31064 0 709500 -389.31064 -389.31064 0.0014007434 -0.0012047595 0.0020912074 0.0033157823 -389.31064 0 709600 -389.31064 -389.31064 7.7603108e-08 8.5008631e-06 -2.7739427e-06 -5.494111e-06 -389.31064 0 709700 -389.31064 -389.31064 -1.7109229e-05 -1.9129121e-05 -1.622122e-05 -1.5977346e-05 -389.31064 0 709800 -389.31064 -389.31064 -2.8145507e-08 -4.9113907e-08 -1.9516011e-09 -3.3371012e-08 -389.31064 0 709900 -389.31064 -389.31064 3.7476666e-08 2.0150862e-08 5.347704e-08 3.8802096e-08 -389.31064 0 709917 -389.31064 -389.31064 -3.0924803e-09 -2.9544504e-09 -4.0000701e-09 -2.3229204e-09 -389.31064 0 Loop time of 0.792801 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303643972 -389.310637118 -389.310637118 Force two-norm initial, final = 0.812939 1.36568e-11 Force max component initial, final = 0.757043 4.75141e-12 Final line search alpha, max atom move = 1 4.75141e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64797 | 0.64797 | 0.64797 | 0.0 | 81.73 Neigh | 0.03374 | 0.03374 | 0.03374 | 0.0 | 4.26 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 3.44 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.03 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.14 Other | | 0.08245 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 709917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709917 -389.41368 -389.41368 -226.46501 -81.400894 -77.284381 -520.70974 -389.41368 0 710000 -389.4188 -389.4188 -9.5687391 -14.43001 -6.1846454 -8.0915622 -389.4188 0 710100 -389.41882 -389.41882 1.221195 1.0081862 1.6486613 1.0067376 -389.41882 0 710200 -389.41882 -389.41882 0.12495315 0.024266613 0.25323528 0.097357569 -389.41882 0 710300 -389.41882 -389.41882 0.12175753 0.2773488 -0.15513395 0.24305773 -389.41882 0 710400 -389.41882 -389.41882 -0.00046294951 0.0073466122 -0.044378564 0.035643103 -389.41882 0 710500 -389.41882 -389.41882 -2.7177989e-05 -3.8027872e-05 -0.00019210322 0.00014859712 -389.41882 0 710600 -389.41882 -389.41882 -1.2903346e-05 -1.3569875e-05 -1.335009e-05 -1.1790072e-05 -389.41882 0 710680 -389.41882 -389.41882 1.3807995e-08 -5.1830449e-08 -4.0196247e-07 4.952169e-07 -389.41882 0 Loop time of 0.488287 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413678963 -389.418816137 -389.418816137 Force two-norm initial, final = 0.678441 7.81195e-10 Force max component initial, final = 0.618504 5.88313e-10 Final line search alpha, max atom move = 1 5.88313e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39624 | 0.39624 | 0.39624 | 0.0 | 81.15 Neigh | 0.024191 | 0.024191 | 0.024191 | 0.0 | 4.95 Comm | 0.01689 | 0.01689 | 0.01689 | 0.0 | 3.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.15 Other | | 0.05012 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 72 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 : 710680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710680 -389.50191 -389.50191 -91.50992 53.053127 -13.655499 -313.92739 -389.50191 0 710700 -389.50406 -389.50406 -2.0960314 6.6777516 -14.105448 1.1396025 -389.50406 0 710800 -389.50425 -389.50425 -3.1539995 -1.5595116 -9.450859 1.548372 -389.50425 0 710900 -389.50425 -389.50425 -1.8094133 -3.2958521 -0.71139665 -1.4209911 -389.50425 0 711000 -389.50425 -389.50425 -0.49373575 -1.099049 -0.21749636 -0.16466188 -389.50425 0 711081 -389.50425 -389.50425 -0.049050321 -0.048158429 -0.055121368 -0.043871165 -389.50425 0 Loop time of 0.286243 on 1 procs for 401 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 = -389.501907669 -389.504253306 -389.504253306 Force two-norm initial, final = 0.415697 0.000107824 Force max component initial, final = 0.372746 6.54392e-05 Final line search alpha, max atom move = 1 6.54392e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22625 | 0.22625 | 0.22625 | 0.0 | 79.04 Neigh | 0.014756 | 0.014756 | 0.014756 | 0.0 | 5.16 Comm | 0.0089364 | 0.0089364 | 0.0089364 | 0.0 | 3.12 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.12 Other | | 0.0359 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 711081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711081 -389.5578 -389.5578 -47.11597 86.92713 39.658332 -267.93337 -389.5578 0 711100 -389.55866 -389.55866 23.242516 17.485515 -0.42969776 52.67173 -389.55866 0 711200 -389.55879 -389.55879 1.1459765 2.8140877 5.6266814 -5.0028396 -389.55879 0 711300 -389.55879 -389.55879 -0.24589174 -0.34305357 0.082245092 -0.47686674 -389.55879 0 711400 -389.55879 -389.55879 -0.21533874 -0.32446071 -0.20077855 -0.12077696 -389.55879 0 711500 -389.55879 -389.55879 -0.2570965 -0.334314 -0.10184582 -0.33512969 -389.55879 0 711600 -389.55879 -389.55879 -0.17862737 -0.061883512 -0.210211 -0.26378759 -389.55879 0 711700 -389.55879 -389.55879 -0.10688908 -0.1921672 -0.079918618 -0.048581427 -389.55879 0 711744 -389.55879 -389.55879 -0.043595483 -0.045467749 -0.074866418 -0.010452282 -389.55879 0 Loop time of 0.491095 on 1 procs for 663 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 = -389.557795697 -389.558793607 -389.558793607 Force two-norm initial, final = 0.351612 0.000108923 Force max component initial, final = 0.318081 8.8868e-05 Final line search alpha, max atom move = 1 8.8868e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40542 | 0.40542 | 0.40542 | 0.0 | 82.55 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 5.24 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 3.08 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.04403 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 74 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 : 711744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711744 -389.5794 -389.5794 6.6102672 49.851059 71.386787 -101.40704 -389.5794 0 711800 -389.57948 -389.57948 -0.22110382 0.77087067 -0.64505792 -0.78912422 -389.57948 0 711900 -389.57949 -389.57949 -1.0881203 -0.91663997 -1.2325547 -1.1151663 -389.57949 0 712000 -389.57949 -389.57949 -0.0094074893 -0.74098498 0.31442706 0.39833545 -389.57949 0 712100 -389.57949 -389.57949 -0.90126104 -0.73936568 -1.0776106 -0.88680682 -389.57949 0 712200 -389.57949 -389.57949 -0.013933865 -0.0042668712 -0.021494598 -0.016040127 -389.57949 0 712300 -389.57949 -389.57949 -0.00097910269 -0.0031702116 0.0043097649 -0.0040768613 -389.57949 0 712341 -389.57949 -389.57949 0.0010038914 -0.00017106215 0.0021549699 0.0010277665 -389.57949 0 Loop time of 0.486401 on 1 procs for 597 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 = -389.579403843 -389.579485414 -389.579485414 Force two-norm initial, final = 0.159854 2.85589e-06 Force max component initial, final = 0.120377 2.55789e-06 Final line search alpha, max atom move = 1 2.55789e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41585 | 0.41585 | 0.41585 | 0.0 | 85.49 Neigh | 0.0081899 | 0.0081899 | 0.0081899 | 0.0 | 1.68 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 2.68 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.11 Other | | 0.0487 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 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 : 712341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712341 -389.57163 -389.57163 82.127563 20.107635 101.66675 124.60831 -389.57163 0 712400 -389.57188 -389.57188 0.12469785 0.62469007 -0.30122376 0.050627228 -389.57188 0 712500 -389.57188 -389.57188 -0.3541796 -0.32663001 -0.27713293 -0.45877585 -389.57188 0 712600 -389.57188 -389.57188 -0.46252901 -0.75680567 -0.57436998 -0.056411373 -389.57188 0 712700 -389.57188 -389.57188 0.19703449 0.22481274 0.22093007 0.14536067 -389.57188 0 712800 -389.57188 -389.57188 0.00028911247 0.00028285153 0.0020144209 -0.001429935 -389.57188 0 712900 -389.57188 -389.57188 0.00015891945 0.00016187575 0.00014435859 0.00017052402 -389.57188 0 712903 -389.57188 -389.57188 0.0004894772 0.00039529324 0.00025947524 0.00081366311 -389.57188 0 Loop time of 0.329034 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571630557 -389.571880626 -389.571880626 Force two-norm initial, final = 0.199994 1.12103e-06 Force max component initial, final = 0.147919 9.65894e-07 Final line search alpha, max atom move = 1 9.65894e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 84.29 Neigh | 0.0058501 | 0.0058501 | 0.0058501 | 0.0 | 1.78 Comm | 0.010945 | 0.010945 | 0.010945 | 0.0 | 3.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.16 Other | | 0.03426 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 712903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712903 -389.54112 -389.54112 101.51858 -10.165963 89.949208 224.77248 -389.54112 0 713000 -389.54182 -389.54182 2.3192203 2.0088262 2.2490021 2.6998325 -389.54182 0 713100 -389.54182 -389.54182 0.44767472 0.15158953 0.61947398 0.57196065 -389.54182 0 713200 -389.54182 -389.54182 0.50032252 0.037004478 0.7428925 0.72107058 -389.54182 0 713300 -389.54182 -389.54182 -0.048352087 0.19159909 -0.63861455 0.30195921 -389.54182 0 713400 -389.54182 -389.54182 0.0079154313 -0.023807959 0.022178777 0.025375475 -389.54182 0 713500 -389.54182 -389.54182 0.0053148857 -0.050295011 0.020780717 0.045458952 -389.54182 0 713600 -389.54182 -389.54182 0.00046541574 -0.0033104002 0.0054004329 -0.00069378551 -389.54182 0 713700 -389.54182 -389.54182 -9.060341e-05 0.00039315925 -0.0004864497 -0.00017851978 -389.54182 0 713800 -389.54182 -389.54182 -9.1899232e-07 -2.0937464e-06 -2.0715332e-07 -4.5607725e-07 -389.54182 0 713900 -389.54182 -389.54182 1.9378124e-06 3.9628947e-06 3.628838e-07 1.4876588e-06 -389.54182 0 713956 -389.54182 -389.54182 -2.2061625e-09 4.7062105e-09 -8.8715324e-09 -2.4531655e-09 -389.54182 0 Loop time of 0.63968 on 1 procs for 1053 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 = -389.541115289 -389.541822924 -389.541822924 Force two-norm initial, final = 0.301694 2.01531e-11 Force max component initial, final = 0.266848 1.05333e-11 Final line search alpha, max atom move = 1 1.05333e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53188 | 0.53188 | 0.53188 | 0.0 | 83.15 Neigh | 0.017293 | 0.017293 | 0.017293 | 0.0 | 2.70 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 3.51 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.14 Other | | 0.06702 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 54 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 : 713956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713956 -389.49604 -389.49604 41.899681 -82.756736 38.062958 170.39282 -389.49604 0 714000 -389.4967 -389.4967 1.3566719 2.0845557 1.5356844 0.44977555 -389.4967 0 714100 -389.49672 -389.49672 -0.058370931 -0.10124137 0.13238407 -0.20625549 -389.49672 0 714200 -389.49672 -389.49672 0.010654608 -0.16045637 0.17916721 0.013252986 -389.49672 0 714300 -389.49672 -389.49672 0.00018513964 9.336244e-05 0.00052882774 -6.6771259e-05 -389.49672 0 714400 -389.49672 -389.49672 9.8379185e-08 -2.2647779e-05 1.0290546e-05 1.2652371e-05 -389.49672 0 714500 -389.49672 -389.49672 3.1894941e-08 2.6835555e-08 1.9962075e-08 4.8887195e-08 -389.49672 0 714518 -389.49672 -389.49672 5.9656906e-09 8.1538915e-10 3.0021603e-09 1.4079522e-08 -389.49672 0 Loop time of 0.353881 on 1 procs for 562 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496039164 -389.496715359 -389.496715359 Force two-norm initial, final = 0.248708 2.39235e-11 Force max component initial, final = 0.202316 1.67153e-11 Final line search alpha, max atom move = 1 1.67153e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28972 | 0.28972 | 0.28972 | 0.0 | 81.87 Neigh | 0.015815 | 0.015815 | 0.015815 | 0.0 | 4.47 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 3.43 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.14 Other | | 0.0356 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 714518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714518 -389.44414 -389.44414 42.007288 -117.18726 33.139167 210.06995 -389.44414 0 714600 -389.44494 -389.44494 -1.2796738 -4.1965181 0.52469807 -0.16720143 -389.44494 0 714700 -389.44495 -389.44495 0.9641018 1.4247367 0.27181686 1.1957519 -389.44495 0 714800 -389.44495 -389.44495 0.56622423 1.1340622 0.32291002 0.24170043 -389.44495 0 714900 -389.44495 -389.44495 -0.021173755 -0.026669755 0.0078208139 -0.044672325 -389.44495 0 715000 -389.44495 -389.44495 -0.24958562 -0.25657028 -0.38166597 -0.11052062 -389.44495 0 715100 -389.44495 -389.44495 -0.14599814 -0.26232121 -0.012636439 -0.16303676 -389.44495 0 715200 -389.44495 -389.44495 -0.037661734 -0.043723299 -0.042870836 -0.026391066 -389.44495 0 715300 -389.44495 -389.44495 -0.0051747672 -0.0064701333 -0.0035879505 -0.0054662179 -389.44495 0 715400 -389.44495 -389.44495 8.7940651e-05 8.2140124e-05 8.7154661e-05 9.4527169e-05 -389.44495 0 715500 -389.44495 -389.44495 -1.2944271e-05 -1.3091748e-05 -1.3571666e-05 -1.21694e-05 -389.44495 0 715600 -389.44495 -389.44495 1.3699238e-08 -9.1467612e-08 -1.8444619e-08 1.5100995e-07 -389.44495 0 715660 -389.44495 -389.44495 2.7288023e-09 3.1546927e-09 2.7929823e-09 2.238732e-09 -389.44495 0 Loop time of 0.694444 on 1 procs for 1142 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444144716 -389.44494744 -389.44494744 Force two-norm initial, final = 0.305959 1.10725e-11 Force max component initial, final = 0.249445 3.74688e-12 Final line search alpha, max atom move = 1 3.74688e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58064 | 0.58064 | 0.58064 | 0.0 | 83.61 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 2.57 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 3.33 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.15 Other | | 0.07152 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 60 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 : 715660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715660 -389.39235 -389.39235 16.226117 -170.43825 22.953506 196.1631 -389.39235 0 715700 -389.39295 -389.39295 4.2108658 -28.564648 8.1171531 33.080092 -389.39295 0 715800 -389.39297 -389.39297 -0.30931511 -0.29435182 -0.14553095 -0.48806255 -389.39297 0 715900 -389.39297 -389.39297 0.3065975 -0.17079341 0.68736434 0.40322159 -389.39297 0 716000 -389.39297 -389.39297 0.097074592 0.13047816 0.080734995 0.080010622 -389.39297 0 716100 -389.39297 -389.39297 -0.0019445893 -0.0014726424 -0.013707831 0.0093467052 -389.39297 0 716141 -389.39297 -389.39297 0.0031088058 0.0037206163 0.0033225848 0.0022832163 -389.39297 0 Loop time of 0.306842 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 = -389.392352976 -389.392969093 -389.392969093 Force two-norm initial, final = 0.32194 9.63062e-06 Force max component initial, final = 0.23295 4.41941e-06 Final line search alpha, max atom move = 1 4.41941e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24906 | 0.24906 | 0.24906 | 0.0 | 81.17 Neigh | 0.015352 | 0.015352 | 0.015352 | 0.0 | 5.00 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 3.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.14 Other | | 0.03141 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716141 -389.34536 -389.34536 30.685043 -120.93155 19.201351 193.78533 -389.34536 0 716200 -389.34585 -389.34585 22.79395 15.933713 33.270219 19.177919 -389.34585 0 716300 -389.34587 -389.34587 0.0013133151 0.034619806 -0.057047434 0.026367573 -389.34587 0 716400 -389.34587 -389.34587 0.026221423 0.0015827087 0.065830169 0.011251391 -389.34587 0 716500 -389.34587 -389.34587 0.00022838156 0.029441343 -0.0049286648 -0.023827534 -389.34587 0 716530 -389.34587 -389.34587 0.0063806978 0.0066592481 0.0066927051 0.0057901401 -389.34587 0 Loop time of 0.250956 on 1 procs for 389 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 = -389.345360055 -389.345865362 -389.345865362 Force two-norm initial, final = 0.283266 1.43097e-05 Force max component initial, final = 0.230136 7.94881e-06 Final line search alpha, max atom move = 1 7.94881e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19869 | 0.19869 | 0.19869 | 0.0 | 79.17 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 7.26 Comm | 0.0089767 | 0.0089767 | 0.0089767 | 0.0 | 3.58 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.15 Other | | 0.02463 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 716530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716530 -389.30695 -389.30695 99.473638 34.510403 34.0203 229.89021 -389.30695 0 716600 -389.30752 -389.30752 -6.5721336 -8.4413373 -12.365176 1.0901127 -389.30752 0 716700 -389.30753 -389.30753 0.095045032 -0.22589971 0.31126337 0.19977143 -389.30753 0 716800 -389.30753 -389.30753 0.70827062 0.54811074 0.54496078 1.0317404 -389.30753 0 716900 -389.30753 -389.30753 -0.11591165 -0.04458656 -0.14073717 -0.16241122 -389.30753 0 716942 -389.30753 -389.30753 -0.040770353 0.0015316453 -0.011418866 -0.11242384 -389.30753 0 Loop time of 0.270468 on 1 procs for 412 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 = -389.306946277 -389.307533412 -389.307533412 Force two-norm initial, final = 0.290619 0.000152377 Force max component initial, final = 0.273029 0.000133513 Final line search alpha, max atom move = 1 0.000133513 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21719 | 0.21719 | 0.21719 | 0.0 | 80.30 Neigh | 0.015982 | 0.015982 | 0.015982 | 0.0 | 5.91 Comm | 0.0095632 | 0.0095632 | 0.0095632 | 0.0 | 3.54 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.14 Other | | 0.02729 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 716942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716942 -389.28005 -389.28005 87.303768 46.453497 18.893859 196.56395 -389.28005 0 717000 -389.2804 -389.2804 3.340024 4.1114284 3.0159149 2.8927288 -389.2804 0 717100 -389.28041 -389.28041 0.60337334 1.0754306 -0.91274309 1.6474325 -389.28041 0 717200 -389.28041 -389.28041 0.029892473 -0.0035471193 0.13860338 -0.045378838 -389.28041 0 717300 -389.28041 -389.28041 -0.070967873 -0.087306596 -0.060679349 -0.064917673 -389.28041 0 717400 -389.28041 -389.28041 0.0003089214 0.00019945364 0.00017141499 0.00055589558 -389.28041 0 717500 -389.28041 -389.28041 -4.8502172e-06 -6.0691354e-07 -9.2110037e-06 -4.7327342e-06 -389.28041 0 717600 -389.28041 -389.28041 1.9759794e-07 -2.8172689e-07 8.6145273e-07 1.3067965e-08 -389.28041 0 717679 -389.28041 -389.28041 1.0347388e-08 1.1095696e-08 8.0817951e-09 1.1864674e-08 -389.28041 0 Loop time of 0.458163 on 1 procs for 737 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 = -389.28004697 -389.280412848 -389.280412848 Force two-norm initial, final = 0.248704 2.30443e-11 Force max component initial, final = 0.233484 1.40925e-11 Final line search alpha, max atom move = 1 1.40925e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37651 | 0.37651 | 0.37651 | 0.0 | 82.18 Neigh | 0.017701 | 0.017701 | 0.017701 | 0.0 | 3.86 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 3.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.15 Other | | 0.04743 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717679 -389.26234 -389.26234 105.25763 141.65273 9.3413054 164.77886 -389.26234 0 717700 -389.26255 -389.26255 9.1761183 -19.211553 40.823043 5.916865 -389.26255 0 717800 -389.26257 -389.26257 -0.08134694 -0.25613631 -0.53528379 0.54737928 -389.26257 0 717900 -389.26257 -389.26257 -0.40384582 -0.51741629 -0.55288995 -0.14123122 -389.26257 0 718000 -389.26257 -389.26257 -0.037441615 -0.038392393 -0.046749474 -0.027182979 -389.26257 0 718075 -389.26257 -389.26257 -0.00027886837 -0.012632926 -0.0023696368 0.014165957 -389.26257 0 Loop time of 0.239636 on 1 procs for 396 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262344111 -389.262573537 -389.262573537 Force two-norm initial, final = 0.262053 2.87289e-05 Force max component initial, final = 0.195752 1.68292e-05 Final line search alpha, max atom move = 1 1.68292e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19859 | 0.19859 | 0.19859 | 0.0 | 82.87 Neigh | 0.0078971 | 0.0078971 | 0.0078971 | 0.0 | 3.30 Comm | 0.0080762 | 0.0080762 | 0.0080762 | 0.0 | 3.37 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.15 Other | | 0.02465 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 718075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718075 -389.25193 -389.25193 32.142818 -0.74513837 -7.7800461 104.95364 -389.25193 0 718100 -389.25198 -389.25198 0.80749414 2.7556461 5.7714943 -6.1046579 -389.25198 0 718200 -389.25199 -389.25199 0.39086032 -0.0045242271 0.47143357 0.70567163 -389.25199 0 718300 -389.25199 -389.25199 0.24001947 0.68029837 0.065959602 -0.02619957 -389.25199 0 718400 -389.25199 -389.25199 0.214754 0.36419078 -0.042287742 0.32235896 -389.25199 0 718500 -389.25199 -389.25199 0.045902837 0.060005567 0.039669148 0.038033794 -389.25199 0 718600 -389.25199 -389.25199 7.354938e-06 0.0034367213 -0.0011872153 -0.0022274411 -389.25199 0 718700 -389.25199 -389.25199 -0.00014961734 -0.00012937693 -0.0001439269 -0.00017554819 -389.25199 0 718800 -389.25199 -389.25199 8.2495852e-06 8.4973948e-06 8.4250607e-06 7.8263002e-06 -389.25199 0 718900 -389.25199 -389.25199 2.6109566e-07 1.8877093e-07 3.1172613e-07 2.8278992e-07 -389.25199 0 718917 -389.25199 -389.25199 -2.8240949e-10 1.4529208e-09 9.4064179e-10 -3.2407911e-09 -389.25199 0 Loop time of 0.492304 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251931303 -389.251989746 -389.251989746 Force two-norm initial, final = 0.125925 1.58625e-11 Force max component initial, final = 0.124699 3.85024e-12 Final line search alpha, max atom move = 1 3.85024e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41228 | 0.41228 | 0.41228 | 0.0 | 83.75 Neigh | 0.010477 | 0.010477 | 0.010477 | 0.0 | 2.13 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 3.40 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.15 Other | | 0.05194 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 718917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718917 -389.24687 -389.24687 -29.473653 -129.8358 -23.578382 64.993223 -389.24687 0 719000 -389.24692 -389.24692 2.309639 3.1046099 0.84667884 2.9776284 -389.24692 0 719100 -389.24692 -389.24692 -0.21691725 -0.23281427 -0.19037257 -0.2275649 -389.24692 0 719200 -389.24692 -389.24692 -0.0053428856 0.00091284864 -0.0069833467 -0.0099581588 -389.24692 0 719246 -389.24692 -389.24692 -0.0029723162 -0.011146497 -0.0014979284 0.0037274767 -389.24692 0 Loop time of 0.199419 on 1 procs for 329 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246865018 -389.246916599 -389.246916599 Force two-norm initial, final = 0.175909 1.41629e-05 Force max component initial, final = 0.15427 1.32459e-05 Final line search alpha, max atom move = 1 1.32459e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16809 | 0.16809 | 0.16809 | 0.0 | 84.29 Neigh | 0.0029109 | 0.0029109 | 0.0029109 | 0.0 | 1.46 Comm | 0.0067415 | 0.0067415 | 0.0067415 | 0.0 | 3.38 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.15 Other | | 0.02134 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 719246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719246 -389.25149 -389.25149 9.4767686 -23.724718 -16.931396 69.086421 -389.25149 0 719300 -389.25156 -389.25156 2.4555153 2.8943273 2.6289682 1.8432504 -389.25156 0 719400 -389.25156 -389.25156 0.010676007 0.56187841 -0.12607006 -0.40378033 -389.25156 0 719500 -389.25156 -389.25156 0.94991984 0.13274013 1.1739832 1.5430362 -389.25156 0 719600 -389.25156 -389.25156 -0.60876476 -0.63960703 -0.77259915 -0.41408811 -389.25156 0 719700 -389.25156 -389.25156 -0.028914808 -0.087929047 -0.040202591 0.041387214 -389.25156 0 719800 -389.25156 -389.25156 -0.014464105 -0.0085367996 -0.024643444 -0.010212071 -389.25156 0 719900 -389.25156 -389.25156 -0.00031813474 -0.0014659623 0.0023375367 -0.0018259786 -389.25156 0 719993 -389.25156 -389.25156 3.9186212e-05 -0.00028674525 0.00023850623 0.00016579766 -389.25156 0 Loop time of 0.467145 on 1 procs for 747 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 = -389.251486483 -389.251559499 -389.251559499 Force two-norm initial, final = 0.094637 4.86634e-07 Force max component initial, final = 0.0820855 3.40723e-07 Final line search alpha, max atom move = 1 3.40723e-07 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 | 84.99 Neigh | 0.004081 | 0.004081 | 0.004081 | 0.0 | 0.87 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 3.27 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.15 Other | | 0.04994 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 719993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719993 -389.26656 -389.26656 -33.632556 -93.511728 -38.667868 31.281928 -389.26656 0 720000 -389.26673 -389.26673 -0.63025551 -1.6465277 0.35013065 -0.59436948 -389.26673 0 720100 -389.26673 -389.26673 -0.0029213358 -0.63780668 0.60194552 0.027097156 -389.26673 0 720200 -389.26673 -389.26673 -0.031933455 -0.048009158 0.24503768 -0.29282889 -389.26673 0 720300 -389.26673 -389.26673 0.35332754 0.1613838 0.45098067 0.44761815 -389.26673 0 720400 -389.26673 -389.26673 0.0094966652 0.010797414 0.0066899538 0.011002628 -389.26673 0 720500 -389.26673 -389.26673 2.5652663e-05 0.00021113185 -0.00020616599 7.1992132e-05 -389.26673 0 720600 -389.26673 -389.26673 1.0322627e-05 9.134225e-06 7.3473248e-06 1.448633e-05 -389.26673 0 720700 -389.26673 -389.26673 2.5198952e-08 -4.2395595e-08 1.1339265e-10 1.1787906e-07 -389.26673 0 720800 -389.26673 -389.26673 -4.7717402e-09 1.526548e-08 -4.151026e-09 -2.5429674e-08 -389.26673 0 720864 -389.26673 -389.26673 1.9549204e-09 3.8955509e-09 -2.7230355e-10 2.2415139e-09 -389.26673 0 Loop time of 0.517129 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266559278 -389.266734695 -389.266734695 Force two-norm initial, final = 0.137163 6.01681e-12 Force max component initial, final = 0.111109 4.62904e-12 Final line search alpha, max atom move = 1 4.62904e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4395 | 0.4395 | 0.4395 | 0.0 | 84.99 Neigh | 0.0038648 | 0.0038648 | 0.0038648 | 0.0 | 0.75 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 3.33 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.15 Other | | 0.05558 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 720864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720864 -389.29256 -389.29256 46.709411 77.851207 -18.51599 80.793017 -389.29256 0 720900 -389.29271 -389.29271 2.6514986 2.4990631 2.1570881 3.2983448 -389.29271 0 721000 -389.29271 -389.29271 -0.20038745 -0.19233252 -0.43851164 0.029681789 -389.29271 0 721100 -389.29271 -389.29271 -0.21377389 -0.10302978 -0.17949523 -0.35879664 -389.29271 0 721200 -389.29271 -389.29271 -0.04007936 0.014797039 -0.086504805 -0.048530315 -389.29271 0 721300 -389.29271 -389.29271 0.00011683047 -0.00011155323 6.5397954e-05 0.0003966467 -389.29271 0 721400 -389.29271 -389.29271 7.186464e-07 8.3087448e-05 4.0052806e-05 -0.00012098431 -389.29271 0 721414 -389.29271 -389.29271 0.00032198843 0.00031834384 0.00030609563 0.00034152581 -389.29271 0 Loop time of 0.336125 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 = -389.292558558 -389.292711661 -389.292711661 Force two-norm initial, final = 0.14358 6.64021e-07 Force max component initial, final = 0.0959929 4.05769e-07 Final line search alpha, max atom move = 1 4.05769e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28133 | 0.28133 | 0.28133 | 0.0 | 83.70 Neigh | 0.0068533 | 0.0068533 | 0.0068533 | 0.0 | 2.04 Comm | 0.011406 | 0.011406 | 0.011406 | 0.0 | 3.39 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.16 Other | | 0.0359 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 721414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721414 -389.32595 -389.32595 90.077733 149.94412 -5.5291382 125.81822 -389.32595 0 721500 -389.32616 -389.32616 0.41009539 0.4940147 0.62148809 0.11478338 -389.32616 0 721600 -389.32616 -389.32616 0.023069595 0.026566675 0.061113012 -0.018470901 -389.32616 0 721700 -389.32616 -389.32616 0.010764657 -0.039743776 0.019958095 0.052079651 -389.32616 0 721800 -389.32616 -389.32616 1.8997657e-06 6.4312623e-06 2.9125139e-06 -3.6444791e-06 -389.32616 0 721900 -389.32616 -389.32616 2.8360853e-08 -5.2107068e-07 7.2009309e-07 -1.1393984e-07 -389.32616 0 721961 -389.32616 -389.32616 5.9624069e-08 4.4318954e-08 8.0447213e-08 5.4106041e-08 -389.32616 0 Loop time of 0.34917 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325953287 -389.326157197 -389.326157197 Force two-norm initial, final = 0.237975 1.26835e-10 Force max component initial, final = 0.178165 9.561e-11 Final line search alpha, max atom move = 1 9.561e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28876 | 0.28876 | 0.28876 | 0.0 | 82.70 Neigh | 0.010877 | 0.010877 | 0.010877 | 0.0 | 3.12 Comm | 0.012028 | 0.012028 | 0.012028 | 0.0 | 3.44 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.15 Other | | 0.03689 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 721961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721961 -389.36222 -389.36222 63.316257 113.91318 -7.0745608 83.110153 -389.36222 0 722000 -389.36244 -389.36244 -0.32559274 -0.2233991 -0.63757045 -0.11580867 -389.36244 0 722100 -389.36244 -389.36244 0.022419876 -0.15381509 0.021357424 0.19971729 -389.36244 0 722200 -389.36244 -389.36244 0.038855671 -0.021690036 0.048329109 0.089927939 -389.36244 0 722244 -389.36244 -389.36244 0.002590751 0.0024059477 0.0026033993 0.0027629061 -389.36244 0 Loop time of 0.170549 on 1 procs for 283 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 = -389.362222003 -389.362440683 -389.362440683 Force two-norm initial, final = 0.177427 6.8197e-06 Force max component initial, final = 0.13537 3.28337e-06 Final line search alpha, max atom move = 1 3.28337e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14404 | 0.14404 | 0.14404 | 0.0 | 84.45 Neigh | 0.002409 | 0.002409 | 0.002409 | 0.0 | 1.41 Comm | 0.0056467 | 0.0056467 | 0.0056467 | 0.0 | 3.31 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.15 Other | | 0.01816 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 722244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722244 -389.39614 -389.39614 -111.93713 -32.931379 -34.017488 -268.86253 -389.39614 0 722300 -389.3971 -389.3971 2.3780154 -0.84131992 -0.74954269 8.7249089 -389.3971 0 722400 -389.39715 -389.39715 -0.029241044 0.033502196 -0.12428163 0.0030563059 -389.39715 0 722500 -389.39715 -389.39715 -0.57702136 -0.82149297 -0.42214697 -0.48742414 -389.39715 0 722600 -389.39715 -389.39715 0.071534884 0.076884877 -0.071338052 0.20905783 -389.39715 0 722700 -389.39715 -389.39715 0.0053645003 0.0044101951 0.0014880236 0.010195282 -389.39715 0 722732 -389.39715 -389.39715 0.0024900705 -0.00030044452 0.0095208642 -0.0017502083 -389.39715 0 Loop time of 0.323739 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396139844 -389.397148939 -389.397148939 Force two-norm initial, final = 0.334322 1.94285e-05 Force max component initial, final = 0.31953 1.13114e-05 Final line search alpha, max atom move = 1 1.13114e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24634 | 0.24634 | 0.24634 | 0.0 | 76.09 Neigh | 0.032797 | 0.032797 | 0.032797 | 0.0 | 10.13 Comm | 0.012159 | 0.012159 | 0.012159 | 0.0 | 3.76 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.13 Other | | 0.03192 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 722732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722732 -389.42557 -389.42557 -86.772464 -37.559146 -27.671473 -195.08678 -389.42557 0 722800 -389.42614 -389.42614 -6.5423892 -10.068969 11.846252 -21.404451 -389.42614 0 722900 -389.42616 -389.42616 -1.6585215 -1.9902509 -3.2121902 0.2268767 -389.42616 0 723000 -389.42616 -389.42616 -0.67607474 -0.84503949 -0.25675293 -0.9264318 -389.42616 0 723100 -389.42616 -389.42616 -0.67776034 -0.63676726 -0.73279195 -0.66372182 -389.42616 0 723200 -389.42616 -389.42616 -0.0080516349 -0.0029691593 -0.035109366 0.013923621 -389.42616 0 723300 -389.42616 -389.42616 -0.00049367258 -9.9727305e-05 -0.00045244111 -0.00092884933 -389.42616 0 723400 -389.42616 -389.42616 -2.2587468e-06 -2.6402955e-06 -4.1560948e-06 2.0150043e-08 -389.42616 0 723473 -389.42616 -389.42616 -4.0993682e-07 -3.7690442e-07 -5.0523837e-07 -3.4766768e-07 -389.42616 0 Loop time of 0.435116 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425574079 -389.426157062 -389.426157062 Force two-norm initial, final = 0.246539 9.15738e-10 Force max component initial, final = 0.231799 6.00178e-10 Final line search alpha, max atom move = 1 6.00178e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35754 | 0.35754 | 0.35754 | 0.0 | 82.17 Neigh | 0.01574 | 0.01574 | 0.01574 | 0.0 | 3.62 Comm | 0.015385 | 0.015385 | 0.015385 | 0.0 | 3.54 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.15 Other | | 0.04569 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 723473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723473 -389.44189 -389.44189 -23.138296 -14.77111 -26.813892 -27.829887 -389.44189 0 723500 -389.44196 -389.44196 -4.4227083 -3.8211189 -7.7328863 -1.7141197 -389.44196 0 723600 -389.44196 -389.44196 -1.4315187 -0.69189175 -0.9154138 -2.6872504 -389.44196 0 723700 -389.44196 -389.44196 -0.70845936 -0.62765478 -0.46095624 -1.036767 -389.44196 0 723800 -389.44196 -389.44196 -0.39843152 -0.39375951 -0.37403207 -0.42750297 -389.44196 0 723900 -389.44196 -389.44196 -0.11693866 -0.086602144 -0.1255773 -0.13863653 -389.44196 0 724000 -389.44196 -389.44196 -0.0014845384 -0.001429018 -0.0014893046 -0.0015352925 -389.44196 0 724026 -389.44196 -389.44196 -0.00047064968 0.00038573395 0.00028138291 -0.0020790659 -389.44196 0 Loop time of 0.326584 on 1 procs for 553 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 = -389.441889658 -389.441960096 -389.441960096 Force two-norm initial, final = 0.0570576 2.63544e-06 Force max component initial, final = 0.0330614 2.46987e-06 Final line search alpha, max atom move = 1 2.46987e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27678 | 0.27678 | 0.27678 | 0.0 | 84.75 Neigh | 0.0023267 | 0.0023267 | 0.0023267 | 0.0 | 0.71 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 3.38 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.15 Other | | 0.03584 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 724026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724026 -389.44004 -389.44004 -69.816825 -63.179716 -50.593142 -95.677616 -389.44004 0 724100 -389.44016 -389.44016 0.31401275 -0.98821417 1.3543323 0.5759201 -389.44016 0 724200 -389.44016 -389.44016 -0.11433376 -0.14198148 -0.083578233 -0.11744157 -389.44016 0 724300 -389.44016 -389.44016 -0.033917873 -0.046534829 -0.028535601 -0.02668319 -389.44016 0 724400 -389.44016 -389.44016 -0.030398421 0.025072599 -0.042526755 -0.073741107 -389.44016 0 724500 -389.44016 -389.44016 -0.0024281641 -0.00035086785 -0.0024366083 -0.0044970163 -389.44016 0 724600 -389.44016 -389.44016 -4.0683531e-06 -7.6795671e-06 -2.6910843e-06 -1.8344079e-06 -389.44016 0 724700 -389.44016 -389.44016 -2.1892565e-08 -3.9227292e-08 5.8355898e-08 -8.4806301e-08 -389.44016 0 724800 -389.44016 -389.44016 4.3127903e-08 7.3957751e-08 3.8775753e-08 1.6650207e-08 -389.44016 0 724870 -389.44016 -389.44016 -2.0499398e-09 2.9293367e-10 -3.0459587e-09 -3.3967945e-09 -389.44016 0 Loop time of 0.487484 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44004414 -389.440162536 -389.440162536 Force two-norm initial, final = 0.149978 1.02888e-11 Force max component initial, final = 0.113658 4.03514e-12 Final line search alpha, max atom move = 1 4.03514e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41237 | 0.41237 | 0.41237 | 0.0 | 84.59 Neigh | 0.0061996 | 0.0061996 | 0.0061996 | 0.0 | 1.27 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 3.34 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.16 Other | | 0.05172 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 724870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724870 -389.41526 -389.41526 -122.19689 -138.7237 -45.57731 -182.28965 -389.41526 0 724900 -389.41541 -389.41541 -19.510012 -20.757085 -13.518127 -24.254824 -389.41541 0 725000 -389.41544 -389.41544 -0.34806869 3.7238204 -1.9652294 -2.802797 -389.41544 0 725100 -389.41544 -389.41544 1.050478 0.77828353 1.0526577 1.320493 -389.41544 0 725200 -389.41544 -389.41544 0.037134791 -0.19570934 0.18957759 0.11753613 -389.41544 0 725300 -389.41544 -389.41544 -0.099748769 -0.17095403 -0.058255115 -0.070037164 -389.41544 0 725400 -389.41544 -389.41544 -0.0028975546 0.0089821107 -0.010439358 -0.0072354168 -389.41544 0 725500 -389.41544 -389.41544 -0.013236177 -0.0091627162 -0.01738891 -0.013156904 -389.41544 0 725600 -389.41544 -389.41544 -1.6231737e-05 -1.052757e-05 -7.2661778e-05 3.4494137e-05 -389.41544 0 725679 -389.41544 -389.41544 7.5532939e-06 1.2939502e-05 1.6465608e-05 -6.7452279e-06 -389.41544 0 Loop time of 0.509616 on 1 procs for 809 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 = -389.415256123 -389.415443405 -389.415443405 Force two-norm initial, final = 0.279214 2.6868e-08 Force max component initial, final = 0.21652 1.95533e-08 Final line search alpha, max atom move = 1 1.95533e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41851 | 0.41851 | 0.41851 | 0.0 | 82.12 Neigh | 0.017989 | 0.017989 | 0.017989 | 0.0 | 3.53 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 3.48 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.15 Other | | 0.05447 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 54 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 : 725679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725679 -389.35933 -389.35933 54.236925 -10.381605 -4.2377147 177.3301 -389.35933 0 725700 -389.36052 -389.36052 -8.19572 -23.182193 -0.027139698 -1.3778274 -389.36052 0 725800 -389.36056 -389.36056 0.29033049 0.28238457 0.2864397 0.3021672 -389.36056 0 725900 -389.36056 -389.36056 0.13739851 0.57058604 0.62439945 -0.78278997 -389.36056 0 726000 -389.36056 -389.36056 -0.58845577 -0.48695405 -0.73244332 -0.54596993 -389.36056 0 726100 -389.36056 -389.36056 -0.0014498927 0.0089346537 -0.0053659837 -0.0079183481 -389.36056 0 726200 -389.36056 -389.36056 -0.034846748 -0.039345242 -0.028587823 -0.036607179 -389.36056 0 726263 -389.36056 -389.36056 0.0013471731 0.015114903 0.00080221246 -0.011875596 -389.36056 0 Loop time of 0.360779 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359332713 -389.360563242 -389.360563242 Force two-norm initial, final = 0.252943 2.5823e-05 Force max component initial, final = 0.210594 1.79536e-05 Final line search alpha, max atom move = 1 1.79536e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2992 | 0.2992 | 0.2992 | 0.0 | 82.93 Neigh | 0.009284 | 0.009284 | 0.009284 | 0.0 | 2.57 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 3.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.15 Other | | 0.03922 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 726263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726263 -389.2756 -389.2756 215.55237 119.6742 49.997903 476.98502 -389.2756 0 726300 -389.27937 -389.27937 20.308492 30.009744 20.435161 10.480571 -389.27937 0 726400 -389.2795 -389.2795 6.4750082 3.8199166 6.8416558 8.7634522 -389.2795 0 726500 -389.2795 -389.2795 -0.41333897 -0.32211227 -0.31654682 -0.6013578 -389.2795 0 726600 -389.2795 -389.2795 -0.10345792 -0.099666683 -0.012607678 -0.19809939 -389.2795 0 726700 -389.2795 -389.2795 -0.0084843696 -0.042262812 0.013985734 0.002823969 -389.2795 0 726800 -389.2795 -389.2795 0.0011144468 0.001891446 0.00096670194 0.00048519257 -389.2795 0 726900 -389.2795 -389.2795 8.6326376e-06 0.00012445916 -2.6161018e-05 -7.2400232e-05 -389.2795 0 726969 -389.2795 -389.2795 -1.2861308e-08 9.252241e-07 -1.8678446e-06 9.0403661e-07 -389.2795 0 Loop time of 0.466751 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.275596048 -389.279502927 -389.279502927 Force two-norm initial, final = 0.633104 1.01057e-08 Force max component initial, final = 0.566503 2.21891e-09 Final line search alpha, max atom move = 0.5 1.10946e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37611 | 0.37611 | 0.37611 | 0.0 | 80.58 Neigh | 0.023013 | 0.023013 | 0.023013 | 0.0 | 4.93 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 3.61 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.14 Other | | 0.04998 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 726969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726969 -389.17445 -389.17445 318.14081 182.04649 79.555778 692.82015 -389.17445 0 727000 -389.18086 -389.18086 -5.1298752 -28.408478 -56.691467 69.710319 -389.18086 0 727100 -389.18113 -389.18113 8.5222389 2.493614 9.6393539 13.433749 -389.18113 0 727200 -389.18113 -389.18113 -0.68916996 -1.6951386 0.0348016 -0.40717284 -389.18113 0 727300 -389.18113 -389.18113 -0.3854195 -0.7921808 -0.105215 -0.25886271 -389.18113 0 727400 -389.18113 -389.18113 -0.020389821 -0.2164321 0.05754267 0.097719965 -389.18113 0 727500 -389.18113 -389.18113 0.061175187 0.055249074 0.066096112 0.062180375 -389.18113 0 727600 -389.18113 -389.18113 -0.00050883869 0.022396051 -0.013336318 -0.010586249 -389.18113 0 727700 -389.18113 -389.18113 2.2101315e-05 -0.0013922917 0.0024299528 -0.00097135711 -389.18113 0 727800 -389.18113 -389.18113 9.4255867e-06 1.8897656e-05 -1.9906088e-05 2.9285193e-05 -389.18113 0 727900 -389.18113 -389.18113 -4.5310191e-09 -5.2529111e-09 -2.7225195e-09 -5.6176267e-09 -389.18113 0 728000 -389.18113 -389.18113 -1.1266413e-09 -1.621932e-09 1.117902e-09 -2.8758938e-09 -389.18113 0 728006 -389.18113 -389.18113 -2.4107809e-09 1.3767732e-09 -5.6438633e-09 -2.9652526e-09 -389.18113 0 Loop time of 0.61708 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174453172 -389.181132399 -389.181132399 Force two-norm initial, final = 0.908054 8.46358e-12 Force max component initial, final = 0.823085 6.70749e-12 Final line search alpha, max atom move = 1 6.70749e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 82.77 Neigh | 0.018942 | 0.018942 | 0.018942 | 0.0 | 3.07 Comm | 0.021217 | 0.021217 | 0.021217 | 0.0 | 3.44 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.15 Other | | 0.06508 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 728006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728006 -389.06219 -389.06219 334.40621 133.78436 71.089523 798.34473 -389.06219 0 728100 -389.07047 -389.07047 -6.3749033 -16.260908 -16.214186 13.350385 -389.07047 0 728200 -389.07057 -389.07057 -0.055837445 -0.43221536 -0.4601134 0.72481643 -389.07057 0 728300 -389.07057 -389.07057 0.2247488 0.0078078635 0.085707673 0.58073087 -389.07057 0 728400 -389.07057 -389.07057 0.11372056 0.36983683 -0.31680652 0.28813138 -389.07057 0 728500 -389.07057 -389.07057 0.041190568 0.25793266 -0.17541569 0.041054731 -389.07057 0 728600 -389.07057 -389.07057 0.018844205 0.0046001629 0.026683357 0.025249096 -389.07057 0 728686 -389.07057 -389.07057 0.0040970217 0.012467348 -0.0073806562 0.0072043737 -389.07057 0 Loop time of 0.427168 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 = -389.062191559 -389.070573582 -389.070573582 Force two-norm initial, final = 1.01936 2.48739e-05 Force max component initial, final = 0.948866 1.48297e-05 Final line search alpha, max atom move = 1 1.48297e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33243 | 0.33243 | 0.33243 | 0.0 | 77.82 Neigh | 0.03532 | 0.03532 | 0.03532 | 0.0 | 8.27 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 3.72 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.14 Other | | 0.04282 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 Neighbor list builds = 116 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 : 728686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728686 -388.94681 -388.94681 439.04334 243.59773 153.98398 919.5483 -388.94681 0 728700 -388.95563 -388.95563 96.817063 105.27519 88.595752 96.580245 -388.95563 0 728800 -388.95806 -388.95806 20.624635 32.931628 37.277683 -8.3354066 -388.95806 0 728900 -388.95824 -388.95824 0.91374131 2.3515441 0.84782011 -0.45814028 -388.95824 0 729000 -388.95824 -388.95824 0.97011492 0.18433531 2.2269783 0.49903114 -388.95824 0 729100 -388.95825 -388.95825 -0.079000373 -0.3204095 -0.19810456 0.28151294 -388.95825 0 729200 -388.95825 -388.95825 0.027706778 0.11196364 0.20544022 -0.23428353 -388.95825 0 729300 -388.95825 -388.95825 0.0036985886 0.0093952724 0.0030295422 -0.0013290487 -388.95825 0 729400 -388.95825 -388.95825 0.00010960033 -0.0034457046 -0.0028369226 0.0066114281 -388.95825 0 729500 -388.95825 -388.95825 9.9063845e-07 2.5231592e-07 1.6597714e-06 1.0598281e-06 -388.95825 0 729600 -388.95825 -388.95825 -1.6335207e-07 -6.2408797e-08 -1.3850932e-07 -2.891381e-07 -388.95825 0 729669 -388.95825 -388.95825 3.7968799e-09 2.0930436e-09 3.2399239e-10 8.9736038e-09 -388.95825 0 Loop time of 0.606804 on 1 procs for 983 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946814473 -388.958245657 -388.958245657 Force two-norm initial, final = 1.19835 1.30123e-11 Force max component initial, final = 1.0935 1.06706e-11 Final line search alpha, max atom move = 1 1.06706e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 79.03 Neigh | 0.042417 | 0.042417 | 0.042417 | 0.0 | 6.99 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.65 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.04 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.14 Other | | 0.06161 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729669 -388.84424 -388.84424 502.05939 386.08173 226.88385 893.21259 -388.84424 0 729700 -388.8549 -388.8549 -124.52067 -52.469021 -235.36754 -85.72545 -388.8549 0 729800 -388.85577 -388.85577 -2.2807659 -7.4096653 9.2031883 -8.6358208 -388.85577 0 729900 -388.85578 -388.85578 -0.86255868 -2.4239266 0.18889556 -0.35264496 -388.85578 0 730000 -388.85578 -388.85578 -0.56207709 -0.019914944 -1.2128256 -0.45349069 -388.85578 0 730100 -388.85578 -388.85578 -0.043373258 -0.030193221 -0.047915274 -0.052011279 -388.85578 0 730200 -388.85578 -388.85578 0.011568933 0.026934115 0.010483462 -0.0027107768 -388.85578 0 730300 -388.85578 -388.85578 0.0028158024 0.0057140526 -0.010387679 0.013121034 -388.85578 0 730400 -388.85578 -388.85578 -9.9119085e-06 -0.0003212814 -0.00044109588 0.00073264156 -388.85578 0 730500 -388.85578 -388.85578 0.00029755096 0.00030328395 0.00030752415 0.00028184478 -388.85578 0 730565 -388.85578 -388.85578 -4.8177358e-08 -5.1465868e-06 -7.0674051e-06 1.206946e-05 -388.85578 0 Loop time of 0.542487 on 1 procs for 896 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.84424312 -388.855779386 -388.855779386 Force two-norm initial, final = 1.23898 3.49089e-08 Force max component initial, final = 1.06304 1.43673e-08 Final line search alpha, max atom move = 1 1.43673e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43619 | 0.43619 | 0.43619 | 0.0 | 80.41 Neigh | 0.03043 | 0.03043 | 0.03043 | 0.0 | 5.61 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 3.59 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.15 Other | | 0.05547 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 730565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730565 -388.83208 -388.83208 16.723955 -34.247498 -13.164818 97.584181 -388.83208 0 730600 -388.83233 -388.83233 0.062243905 -1.3030999 0.50406788 0.98576372 -388.83233 0 730700 -388.83234 -388.83234 -0.35436798 -0.26996237 -0.44720373 -0.34593783 -388.83234 0 730800 -388.83234 -388.83234 0.11349369 0.21107701 0.12559919 0.0038048557 -388.83234 0 730900 -388.83234 -388.83234 -0.065518618 -0.054124771 -0.095739975 -0.046691109 -388.83234 0 731000 -388.83234 -388.83234 0.052206173 0.07353908 0.040714178 0.042365261 -388.83234 0 731100 -388.83234 -388.83234 -0.022821859 -0.011740362 -0.048570938 -0.0081542761 -388.83234 0 731200 -388.83234 -388.83234 0.00016487182 -0.0030240339 0.0032171295 0.00030151983 -388.83234 0 731300 -388.83234 -388.83234 0.00089688647 -0.0069844035 -0.014151497 0.02382656 -388.83234 0 731400 -388.83234 -388.83234 3.1241825e-05 3.3034546e-05 3.324019e-05 2.7450738e-05 -388.83234 0 731500 -388.83234 -388.83234 -3.6819827e-07 -2.8890714e-06 2.7590679e-07 1.5085698e-06 -388.83234 0 731600 -388.83234 -388.83234 -3.5346839e-08 -4.2217524e-08 2.3995305e-08 -8.7818299e-08 -388.83234 0 731623 -388.83234 -388.83234 1.2583237e-08 1.3612072e-08 1.25451e-08 1.1592538e-08 -388.83234 0 Loop time of 0.65076 on 1 procs for 1058 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.832076889 -388.832340407 -388.832340407 Force two-norm initial, final = 0.134766 2.79385e-11 Force max component initial, final = 0.116242 1.62171e-11 Final line search alpha, max atom move = 1 1.62171e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54538 | 0.54538 | 0.54538 | 0.0 | 83.81 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 1.59 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 3.39 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.15 Other | | 0.07181 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731623 -388.7337 -388.7337 453.95846 318.61271 200.67796 842.58472 -388.7337 0 731700 -388.74494 -388.74494 6.8484828 10.506202 7.8696821 2.1695644 -388.74494 0 731800 -388.74523 -388.74523 -8.0338782 -0.053024308 -18.326707 -5.7219032 -388.74523 0 731900 -388.74523 -388.74523 0.54337196 1.0670681 0.29214299 0.2709048 -388.74523 0 732000 -388.74523 -388.74523 -0.0094469855 0.010057876 -0.012630758 -0.025768074 -388.74523 0 732100 -388.74523 -388.74523 -0.00017805083 0.00020170137 -0.00028998862 -0.00044586525 -388.74523 0 732200 -388.74523 -388.74523 -5.1663981e-05 -5.7133021e-05 -4.9231641e-05 -4.8627282e-05 -388.74523 0 732300 -388.74523 -388.74523 -6.812298e-06 -7.8167653e-06 -6.2412434e-06 -6.3788853e-06 -388.74523 0 732307 -388.74523 -388.74523 7.6943163e-08 -5.9110578e-07 8.8713068e-07 -6.5195414e-08 -388.74523 0 Loop time of 0.42217 on 1 procs for 684 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 = -388.733700855 -388.745234349 -388.745234349 Force two-norm initial, final = 1.14288 1.44768e-09 Force max component initial, final = 1.00376 1.05777e-09 Final line search alpha, max atom move = 1 1.05777e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33283 | 0.33283 | 0.33283 | 0.0 | 78.84 Neigh | 0.031361 | 0.031361 | 0.031361 | 0.0 | 7.43 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 3.64 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.14 Other | | 0.04193 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 101 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 : 732307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732307 -388.66669 -388.66669 374.93864 335.19166 108.21102 681.41325 -388.66669 0 732400 -388.67784 -388.67784 -24.391747 -35.854904 -42.884493 5.5641564 -388.67784 0 732500 -388.67805 -388.67805 -1.1475738 -0.79205229 -1.3976754 -1.2529938 -388.67805 0 732600 -388.67806 -388.67806 -1.2981638 -1.1939454 -1.3760409 -1.3245051 -388.67806 0 732700 -388.67806 -388.67806 -0.0020742114 0.019893946 0.011482114 -0.037598695 -388.67806 0 732800 -388.67806 -388.67806 -0.04063316 -0.021327329 -0.055564062 -0.045008089 -388.67806 0 732833 -388.67806 -388.67806 -0.0031079571 -0.0035898048 -0.0029732385 -0.0027608279 -388.67806 0 Loop time of 0.359941 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666692365 -388.67806326 -388.67806326 Force two-norm initial, final = 0.950487 7.8053e-06 Force max component initial, final = 0.812521 4.2856e-06 Final line search alpha, max atom move = 1 4.2856e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27168 | 0.27168 | 0.27168 | 0.0 | 75.48 Neigh | 0.038267 | 0.038267 | 0.038267 | 0.0 | 10.63 Comm | 0.013701 | 0.013701 | 0.013701 | 0.0 | 3.81 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.13 Other | | 0.03574 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 113 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 : 732833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732833 -388.62467 -388.62467 282.37618 309.94821 85.600438 451.5799 -388.62467 0 732900 -388.63388 -388.63388 -13.536883 -45.263169 -22.734793 27.387315 -388.63388 0 733000 -388.6347 -388.6347 8.6355656 6.7871921 11.730849 7.3886562 -388.6347 0 733100 -388.63473 -388.63473 -3.0053718 -1.6633077 -4.6211042 -2.7317035 -388.63473 0 733200 -388.63473 -388.63473 0.35939927 0.33474086 0.33450178 0.40895517 -388.63473 0 733300 -388.63473 -388.63473 -0.0087221619 -0.0096271458 -0.01051203 -0.0060273094 -388.63473 0 733400 -388.63473 -388.63473 -1.4456151e-06 -8.979036e-07 9.5357997e-07 -4.3925217e-06 -388.63473 0 733500 -388.63473 -388.63473 -7.8724767e-09 -1.0278011e-08 -1.0496815e-08 -2.8426043e-09 -388.63473 0 733600 -388.63473 -388.63473 5.3778985e-09 1.2244973e-08 4.4280118e-09 -5.392897e-10 -388.63473 0 733607 -388.63473 -388.63473 -1.8572566e-09 -3.2139829e-09 -1.4614075e-09 -8.9637955e-10 -388.63473 0 Loop time of 0.4894 on 1 procs for 774 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 = -388.624674937 -388.634729737 -388.634729737 Force two-norm initial, final = 0.690805 6.76415e-12 Force max component initial, final = 0.539098 3.84099e-12 Final line search alpha, max atom move = 1 3.84099e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37942 | 0.37942 | 0.37942 | 0.0 | 77.53 Neigh | 0.042847 | 0.042847 | 0.042847 | 0.0 | 8.76 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 3.71 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.14 Other | | 0.04813 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 136 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733607 -388.60138 -388.60138 307.73114 342.60427 82.900817 497.68835 -388.60138 0 733700 -388.60995 -388.60995 -1.9634062 -11.300861 4.02435 1.3862921 -388.60995 0 733800 -388.61126 -388.61126 -7.1768836 -7.6084331 -7.1784529 -6.7437648 -388.61126 0 733900 -388.61136 -388.61136 -0.16246769 -0.63163406 1.044056 -0.89982507 -388.61136 0 734000 -388.61137 -388.61137 -7.7363842 -7.2163506 -10.329213 -5.663589 -388.61137 0 734100 -388.61137 -388.61137 0.1388159 0.18249637 0.08128754 0.1526638 -388.61137 0 734200 -388.61137 -388.61137 0.11612734 0.1419994 0.1728346 0.033548028 -388.61137 0 734300 -388.61137 -388.61137 0.14157735 0.28882345 0.027670961 0.10823764 -388.61137 0 734400 -388.61137 -388.61137 -0.04669885 0.11785679 -0.14988054 -0.10807279 -388.61137 0 734500 -388.61137 -388.61137 -0.036500872 0.089557944 -0.10984805 -0.089212506 -388.61137 0 734600 -388.61137 -388.61137 -0.061007224 -0.054089145 -0.12255245 -0.0063800794 -388.61137 0 734700 -388.61137 -388.61137 0.055997224 0.076570236 0.018008763 0.073412674 -388.61137 0 734800 -388.61137 -388.61137 -0.012205011 -0.013727787 -0.0098349591 -0.013052287 -388.61137 0 734900 -388.61137 -388.61137 0.0013837032 0.003192372 -0.0015145624 0.0024733 -388.61137 0 735000 -388.61137 -388.61137 -0.00032312067 -0.00069795936 2.4986448e-05 -0.0002963891 -388.61137 0 735100 -388.61137 -388.61137 1.6479101e-08 -2.8962908e-08 -8.6940879e-08 1.6534109e-07 -388.61137 0 735200 -388.61137 -388.61137 7.4714212e-09 5.4611792e-09 8.7762209e-09 8.1768636e-09 -388.61137 0 735298 -388.61137 -388.61137 -1.3565649e-09 -1.834318e-11 -1.6630879e-09 -2.3882635e-09 -388.61137 0 Loop time of 1.02426 on 1 procs for 1691 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 = -388.601379765 -388.611366664 -388.611366664 Force two-norm initial, final = 0.748982 4.74293e-12 Force max component initial, final = 0.594794 2.85313e-12 Final line search alpha, max atom move = 1 2.85313e-12 Iterations, force evaluations = 1691 3382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8423 | 0.8423 | 0.8423 | 0.0 | 82.24 Neigh | 0.036886 | 0.036886 | 0.036886 | 0.0 | 3.60 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 3.47 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.15 Other | | 0.1077 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 111 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 : 735298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735298 -388.61174 -388.61174 390.13188 473.85525 128.53439 568.00601 -388.61174 0 735300 -388.61201 -388.61201 -14.643443 -33.299956 24.559306 -35.189681 -388.61201 0 735400 -388.62355 -388.62355 9.3447245 -89.802811 80.89221 36.944774 -388.62355 0 735500 -388.62393 -388.62393 1.0744536 -2.1477002 1.0324579 4.338603 -388.62393 0 735600 -388.62394 -388.62394 3.350926 8.3722614 0.0042293405 1.6762874 -388.62394 0 735700 -388.62394 -388.62394 -0.017361514 0.031065669 -0.035323703 -0.047826508 -388.62394 0 735800 -388.62394 -388.62394 -0.0077257363 0.0042142058 -0.023812032 -0.0035793827 -388.62394 0 735900 -388.62394 -388.62394 -0.0070562006 -0.00061607982 -0.0084490322 -0.01210349 -388.62394 0 736000 -388.62394 -388.62394 -0.027985258 -0.02989393 -0.035578665 -0.018483179 -388.62394 0 736100 -388.62394 -388.62394 0.0015220113 0.0017746814 0.0025201443 0.00027120819 -388.62394 0 736200 -388.62394 -388.62394 -8.8193411e-05 -8.2837189e-05 -0.0004572786 0.00027553556 -388.62394 0 736300 -388.62394 -388.62394 9.5946484e-09 -6.4387003e-08 1.9611901e-07 -1.0294806e-07 -388.62394 0 736360 -388.62394 -388.62394 -1.725357e-07 -1.779643e-07 -1.7557614e-07 -1.6406664e-07 -388.62394 0 Loop time of 0.63892 on 1 procs for 1062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611737041 -388.623941582 -388.623941582 Force two-norm initial, final = 0.911347 4.19166e-10 Force max component initial, final = 0.680267 2.13407e-10 Final line search alpha, max atom move = 1 2.13407e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52871 | 0.52871 | 0.52871 | 0.0 | 82.75 Neigh | 0.018541 | 0.018541 | 0.018541 | 0.0 | 2.90 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 3.46 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.15 Other | | 0.06846 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 736360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736360 -388.63641 -388.63641 190.31599 179.91564 139.83227 251.20005 -388.63641 0 736400 -388.63771 -388.63771 -2.6712514 10.135883 -1.4230643 -16.726573 -388.63771 0 736500 -388.63785 -388.63785 0.61092538 4.094685 -1.7278002 -0.53410861 -388.63785 0 736600 -388.63785 -388.63785 0.1675368 0.12127901 0.24803121 0.13330019 -388.63785 0 736700 -388.63785 -388.63785 0.066044719 0.0731693 0.052115532 0.072849325 -388.63785 0 736800 -388.63785 -388.63785 -1.4330577e-05 7.4170826e-06 -5.341777e-05 3.0089567e-06 -388.63785 0 736900 -388.63785 -388.63785 -1.2852312e-05 -1.4283282e-05 -1.245474e-05 -1.1818914e-05 -388.63785 0 736952 -388.63785 -388.63785 2.0419211e-07 4.4699124e-08 3.1164689e-07 2.5623031e-07 -388.63785 0 Loop time of 0.332733 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 = -388.636407096 -388.637850119 -388.637850119 Force two-norm initial, final = 0.412801 4.94156e-10 Force max component initial, final = 0.30132 3.73992e-10 Final line search alpha, max atom move = 1 3.73992e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26869 | 0.26869 | 0.26869 | 0.0 | 80.75 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 5.34 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 3.59 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.15 Other | | 0.03376 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 736952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736952 -388.64397 -388.64397 50.952469 61.700957 15.243036 75.913412 -388.64397 0 737000 -388.64408 -388.64408 -0.3236371 -9.7627308 9.3403394 -0.54851988 -388.64408 0 737100 -388.64409 -388.64409 0.34764296 -1.6165005 0.96650627 1.6929232 -388.64409 0 737200 -388.64409 -388.64409 0.080682575 0.22334153 -0.041654478 0.060360674 -388.64409 0 737300 -388.64409 -388.64409 0.005376924 0.005553897 0.0040228722 0.0065540029 -388.64409 0 737376 -388.64409 -388.64409 2.1096072e-05 0.00016779696 -0.000621457 0.00051694826 -388.64409 0 Loop time of 0.252212 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643974197 -388.644087385 -388.644087385 Force two-norm initial, final = 0.120606 1.32259e-06 Force max component initial, final = 0.0911056 7.45936e-07 Final line search alpha, max atom move = 1 7.45936e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20298 | 0.20298 | 0.20298 | 0.0 | 80.48 Neigh | 0.013269 | 0.013269 | 0.013269 | 0.0 | 5.26 Comm | 0.0091147 | 0.0091147 | 0.0091147 | 0.0 | 3.61 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.14 Other | | 0.02643 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 737376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737376 -388.63975 -388.63975 -33.089838 -40.765179 -9.6529552 -48.851381 -388.63975 0 737400 -388.63979 -388.63979 -3.8310801 0.33496267 -6.6467225 -5.1814805 -388.63979 0 737500 -388.6398 -388.6398 -0.18420831 -0.57227295 0.1993993 -0.17975129 -388.6398 0 737600 -388.6398 -388.6398 0.0034122761 -0.0074103358 -0.0061144718 0.023761636 -388.6398 0 737693 -388.6398 -388.6398 -0.007573116 -0.0085599227 -0.0076042002 -0.0065552251 -388.6398 0 Loop time of 0.191289 on 1 procs for 317 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 = -388.639753927 -388.639803084 -388.639803084 Force two-norm initial, final = 0.0783678 1.86598e-05 Force max component initial, final = 0.0586354 1.02737e-05 Final line search alpha, max atom move = 1 1.02737e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15916 | 0.15916 | 0.15916 | 0.0 | 83.20 Neigh | 0.004483 | 0.004483 | 0.004483 | 0.0 | 2.34 Comm | 0.0066161 | 0.0066161 | 0.0066161 | 0.0 | 3.46 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.15 Other | | 0.02067 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 737693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737693 -388.62602 -388.62602 -137.8665 -145.55818 -80.310309 -187.73101 -388.62602 0 737700 -388.62641 -388.62641 -11.307564 -13.848134 -9.2680042 -10.806552 -388.62641 0 737800 -388.62688 -388.62688 -0.94941144 1.185256 -1.6796237 -2.3538666 -388.62688 0 737900 -388.62688 -388.62688 -0.088022748 -0.24409597 0.61882362 -0.63879589 -388.62688 0 738000 -388.62688 -388.62688 -0.18711689 -0.38716222 -0.097188694 -0.076999741 -388.62688 0 738100 -388.62688 -388.62688 0.22271985 0.26540101 0.19724246 0.20551608 -388.62688 0 738194 -388.62688 -388.62688 0.00048526102 0.00050237786 0.00082757044 0.00012583477 -388.62688 0 Loop time of 0.285674 on 1 procs for 501 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 = -388.626017825 -388.626884564 -388.626884564 Force two-norm initial, final = 0.305278 4.74482e-06 Force max component initial, final = 0.22531 9.92852e-07 Final line search alpha, max atom move = 1 9.92852e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2312 | 0.2312 | 0.2312 | 0.0 | 80.93 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 5.40 Comm | 0.010052 | 0.010052 | 0.010052 | 0.0 | 3.52 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.17 Other | | 0.02846 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 738194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738194 -388.60863 -388.60863 -234.10798 -231.08593 -150.41226 -320.82575 -388.60863 0 738200 -388.60992 -388.60992 60.601243 98.031343 19.070608 64.701779 -388.60992 0 738300 -388.6139 -388.6139 -77.078006 -24.331528 -133.68592 -73.216573 -388.6139 0 738400 -388.61434 -388.61434 -4.8773828 -4.5548915 -3.0545916 -7.0226653 -388.61434 0 738500 -388.61435 -388.61435 0.19619976 0.11944835 0.26616627 0.20298466 -388.61435 0 738600 -388.61435 -388.61435 -0.0078922227 0.012669977 -0.0038606892 -0.032485956 -388.61435 0 738700 -388.61435 -388.61435 -0.0026867453 -0.0021363727 -0.0023220625 -0.0036018007 -388.61435 0 738800 -388.61435 -388.61435 -0.0084367871 -0.0057040826 -0.0084435989 -0.01116268 -388.61435 0 738853 -388.61435 -388.61435 0.0022504262 0.0039501841 0.0022336305 0.00056746397 -388.61435 0 Loop time of 0.414656 on 1 procs for 659 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608628543 -388.614352356 -388.614352356 Force two-norm initial, final = 0.515294 5.7455e-06 Force max component initial, final = 0.384886 4.73204e-06 Final line search alpha, max atom move = 1 4.73204e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32623 | 0.32623 | 0.32623 | 0.0 | 78.67 Neigh | 0.03119 | 0.03119 | 0.03119 | 0.0 | 7.52 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 3.63 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.16 Other | | 0.04144 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 738853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738853 -388.61457 -388.61457 -397.49105 -478.90953 -127.95721 -585.60641 -388.61457 0 738900 -388.62437 -388.62437 -39.901305 -19.255238 -27.48764 -72.961036 -388.62437 0 739000 -388.62823 -388.62823 -0.58593737 -0.29784438 -1.3180542 -0.14191356 -388.62823 0 739100 -388.62825 -388.62825 -1.7607865 -0.98815004 -2.2862597 -2.0079497 -388.62825 0 739200 -388.62825 -388.62825 -0.5520926 -1.3319756 -0.62406012 0.29975792 -388.62825 0 739300 -388.62825 -388.62825 -4.0818487 -1.4764574 -4.4469807 -6.3221081 -388.62825 0 739400 -388.62825 -388.62825 -0.028955866 -0.049763119 -0.052449801 0.015345323 -388.62825 0 739500 -388.62825 -388.62825 -0.070527084 -0.069105309 -0.062206232 -0.080269711 -388.62825 0 739600 -388.62825 -388.62825 -0.00033457738 0.0015910502 -0.00052972974 -0.0020650527 -388.62825 0 739700 -388.62825 -388.62825 0.00068360156 0.00066310841 0.00070969091 0.00067800535 -388.62825 0 739765 -388.62825 -388.62825 0.00035051088 0.0003898859 0.00036814034 0.0002935064 -388.62825 0 Loop time of 0.592644 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614573989 -388.628254055 -388.628254055 Force two-norm initial, final = 0.93306 7.49687e-07 Force max component initial, final = 0.701393 4.66164e-07 Final line search alpha, max atom move = 1 4.66164e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46516 | 0.46516 | 0.46516 | 0.0 | 78.49 Neigh | 0.044117 | 0.044117 | 0.044117 | 0.0 | 7.44 Comm | 0.021477 | 0.021477 | 0.021477 | 0.0 | 3.62 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.14 Other | | 0.0609 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 139 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739765 -388.65775 -388.65775 -350.53491 -319.65892 -93.027946 -638.91787 -388.65775 0 739800 -388.6669 -388.6669 -3.4031447 -13.366052 3.7683271 -0.61170905 -388.6669 0 739900 -388.66851 -388.66851 -6.1057163 -9.8600836 -9.6433952 1.1863298 -388.66851 0 740000 -388.66859 -388.66859 -9.610702 -15.66436 -5.8201718 -7.3475736 -388.66859 0 740100 -388.6686 -388.6686 1.1118465 2.0822542 1.1192835 0.13400172 -388.6686 0 740200 -388.6686 -388.6686 0.1725912 -1.013694 0.36459237 1.1668752 -388.6686 0 740300 -388.6686 -388.6686 -0.12743392 -0.17163854 -0.32780777 0.11714456 -388.6686 0 740400 -388.6686 -388.6686 -0.070000953 -0.13005624 -0.0094721951 -0.070474422 -388.6686 0 740500 -388.6686 -388.6686 0.12374762 0.39989493 0.34354951 -0.37220158 -388.6686 0 740600 -388.6686 -388.6686 -0.065754333 0.0229242 -0.11274521 -0.10744198 -388.6686 0 740700 -388.6686 -388.6686 0.024965147 0.0073411253 0.043519106 0.024035208 -388.6686 0 740800 -388.6686 -388.6686 0.015121173 0.0012452225 0.024215551 0.019902745 -388.6686 0 740900 -388.6686 -388.6686 -0.0030321447 -0.012125782 0.0043209496 -0.0012916017 -388.6686 0 740947 -388.6686 -388.6686 -3.7659555e-05 -1.7611602e-05 -3.9253378e-05 -5.6113685e-05 -388.6686 0 Loop time of 0.79866 on 1 procs for 1182 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657753309 -388.668601253 -388.668601253 Force two-norm initial, final = 0.88157 1.55891e-07 Force max component initial, final = 0.763808 6.70973e-08 Final line search alpha, max atom move = 1 6.70973e-08 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63556 | 0.63556 | 0.63556 | 0.0 | 79.58 Neigh | 0.048564 | 0.048564 | 0.048564 | 0.0 | 6.08 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 3.64 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.15 Other | | 0.08406 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 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 = 149 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740947 -388.71912 -388.71912 -386.42755 -344.6615 -110.83178 -703.78936 -388.71912 0 741000 -388.73135 -388.73135 -2.5353096 70.844502 -75.803389 -2.6470415 -388.73135 0 741100 -388.732 -388.732 -2.6700039 -17.726475 -13.77376 23.490223 -388.732 0 741200 -388.73202 -388.73202 2.5865751 3.2943083 2.0035428 2.4618742 -388.73202 0 741300 -388.73202 -388.73202 4.6732613 2.84708 7.5153463 3.6573574 -388.73202 0 741400 -388.73203 -388.73203 -0.012331526 -0.025888818 -0.0057435204 -0.0053622406 -388.73203 0 741500 -388.73203 -388.73203 0.02848451 0.032488365 0.027472595 0.02549257 -388.73203 0 741574 -388.73203 -388.73203 0.0014705785 0.0012744389 0.0016436797 0.0014936167 -388.73203 0 Loop time of 0.403212 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 = -388.719116274 -388.732025793 -388.732025793 Force two-norm initial, final = 0.971678 3.12067e-06 Force max component initial, final = 0.840443 1.96001e-06 Final line search alpha, max atom move = 1 1.96001e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30642 | 0.30642 | 0.30642 | 0.0 | 75.99 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 10.40 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 3.79 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.13 Other | | 0.03894 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741574 -388.80599 -388.80599 -300.3977 -293.17804 -126.45448 -481.56057 -388.80599 0 741600 -388.81381 -388.81381 -32.929085 -239.6612 122.0175 18.856444 -388.81381 0 741700 -388.81534 -388.81534 -21.443476 -9.8994583 5.0747837 -59.505753 -388.81534 0 741800 -388.81539 -388.81539 -0.54245873 -0.22937434 -0.065459197 -1.3325427 -388.81539 0 741900 -388.8154 -388.8154 -0.49856944 0.2436446 -0.86801116 -0.87134177 -388.8154 0 742000 -388.8154 -388.8154 -0.1523847 -0.13750438 -0.22849603 -0.091153693 -388.8154 0 742100 -388.8154 -388.8154 -0.019065381 0.017017158 -0.10163022 0.027416919 -388.8154 0 742200 -388.8154 -388.8154 -0.030969036 -0.031422339 -0.0099906784 -0.05149409 -388.8154 0 742300 -388.8154 -388.8154 -0.030607452 -0.030845131 -0.01952807 -0.041449154 -388.8154 0 742387 -388.8154 -388.8154 4.2234731e-06 3.9386658e-05 -1.1585798e-05 -1.5130441e-05 -388.8154 0 Loop time of 0.541289 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.805988304 -388.815395897 -388.815395897 Force two-norm initial, final = 0.726132 1.86163e-07 Force max component initial, final = 0.574374 4.69351e-08 Final line search alpha, max atom move = 1 4.69351e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 77.33 Neigh | 0.046976 | 0.046976 | 0.046976 | 0.0 | 8.68 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 3.67 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.14 Other | | 0.05495 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 137 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742387 -388.90414 -388.90414 -367.12644 -288.5444 -214.07377 -598.76114 -388.90414 0 742400 -388.91214 -388.91214 40.422848 90.418623 86.81479 -55.964868 -388.91214 0 742500 -388.91664 -388.91664 1.9826385 -0.20710123 4.8536234 1.3013933 -388.91664 0 742600 -388.91684 -388.91684 0.40624376 -5.0844463 -0.66449139 6.9676689 -388.91684 0 742700 -388.91684 -388.91684 0.23546173 0.22899523 0.25359081 0.22379914 -388.91684 0 742800 -388.91684 -388.91684 -0.011709016 0.2318103 -0.078258785 -0.18867856 -388.91684 0 742900 -388.91684 -388.91684 0.003468278 0.0034663871 -0.045763971 0.052702418 -388.91684 0 742976 -388.91684 -388.91684 -0.029514598 -0.036484279 -0.027815897 -0.024243616 -388.91684 0 Loop time of 0.403923 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 = -388.904143349 -388.916842422 -388.916842422 Force two-norm initial, final = 0.875004 6.26556e-05 Force max component initial, final = 0.713512 4.34221e-05 Final line search alpha, max atom move = 1 4.34221e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30862 | 0.30862 | 0.30862 | 0.0 | 76.40 Neigh | 0.038435 | 0.038435 | 0.038435 | 0.0 | 9.52 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.80 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.14 Other | | 0.04087 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 112 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 : 742976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742976 -389.02964 -389.02964 -457.88678 -298.97084 -170.58778 -904.10173 -389.02964 0 743000 -389.04102 -389.04102 -179.20649 -40.557259 -300.64534 -196.41687 -389.04102 0 743100 -389.04327 -389.04327 -7.8760268 4.1144266 -10.738977 -17.00353 -389.04327 0 743200 -389.04329 -389.04329 0.56808912 15.153448 -5.9624225 -7.486758 -389.04329 0 743300 -389.0433 -389.0433 -0.060474352 -0.041511388 -0.046977864 -0.092933804 -389.0433 0 743400 -389.0433 -389.0433 0.069240418 -0.26041925 0.28558758 0.18255292 -389.0433 0 743500 -389.0433 -389.0433 0.020389164 0.021043242 0.017551937 0.022572312 -389.0433 0 743600 -389.0433 -389.0433 0.018272479 -0.03523411 0.06707727 0.022974278 -389.0433 0 743700 -389.0433 -389.0433 -7.7958479e-06 -0.0019452456 0.014133471 -0.012211613 -389.0433 0 743800 -389.0433 -389.0433 -0.00059496496 -0.0006257348 -0.00060491309 -0.00055424699 -389.0433 0 743823 -389.0433 -389.0433 2.2237983e-05 -0.00041379488 0.00097365979 -0.00049315096 -389.0433 0 Loop time of 0.525283 on 1 procs for 847 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 = -389.029640438 -389.043296403 -389.043296403 Force two-norm initial, final = 1.19453 1.41042e-06 Force max component initial, final = 1.07609 1.15774e-06 Final line search alpha, max atom move = 1 1.15774e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41569 | 0.41569 | 0.41569 | 0.0 | 79.14 Neigh | 0.038124 | 0.038124 | 0.038124 | 0.0 | 7.26 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.59 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.14 Other | | 0.05172 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 116 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 : 743823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743823 -389.16668 -389.16668 -317.67068 -112.90119 -74.67344 -765.43742 -389.16668 0 743900 -389.17571 -389.17571 14.015755 6.3746616 26.414739 9.2578653 -389.17571 0 744000 -389.17578 -389.17578 4.4416909 -1.9224192 9.5688512 5.6786407 -389.17578 0 744100 -389.17582 -389.17582 -1.3006798 -2.8996567 0.35174286 -1.3541256 -389.17582 0 744200 -389.17583 -389.17583 -0.0621478 0.0035509775 -0.15623343 -0.033760952 -389.17583 0 744300 -389.17583 -389.17583 -0.0011556288 0.0059681759 -0.024392786 0.014957724 -389.17583 0 744400 -389.17583 -389.17583 -4.6840795e-05 0.00025229297 6.9247366e-05 -0.00046206272 -389.17583 0 744500 -389.17583 -389.17583 -2.1294608e-05 -2.0831896e-05 -1.8539111e-05 -2.4512816e-05 -389.17583 0 744537 -389.17583 -389.17583 -3.6654461e-06 -4.578826e-06 -4.919541e-06 -1.4979712e-06 -389.17583 0 Loop time of 0.461314 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 = -389.166679806 -389.175827141 -389.175827141 Force two-norm initial, final = 0.97261 8.8353e-09 Force max component initial, final = 0.910174 5.84647e-09 Final line search alpha, max atom move = 1 5.84647e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36512 | 0.36512 | 0.36512 | 0.0 | 79.15 Neigh | 0.03278 | 0.03278 | 0.03278 | 0.0 | 7.11 Comm | 0.016602 | 0.016602 | 0.016602 | 0.0 | 3.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.14 Other | | 0.04604 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 744537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744537 -389.29468 -389.29468 -284.97971 -113.05932 -78.47705 -663.40277 -389.29468 0 744600 -389.30201 -389.30201 -36.723718 -61.964731 -14.389899 -33.816522 -389.30201 0 744700 -389.30229 -389.30229 -0.18302687 -5.1822863 -3.6076675 8.2408732 -389.30229 0 744800 -389.3023 -389.3023 -0.091714604 -0.12989251 -0.04114257 -0.10410873 -389.3023 0 744900 -389.3023 -389.3023 0.057758687 -0.039088991 0.093928747 0.1184363 -389.3023 0 745000 -389.3023 -389.3023 -0.32893731 -0.36281542 -0.42091906 -0.20307744 -389.3023 0 745100 -389.3023 -389.3023 -0.052547185 -0.1564992 0.012495625 -0.013637981 -389.3023 0 745200 -389.3023 -389.3023 -0.072664731 -0.082314223 -0.076769192 -0.058910778 -389.3023 0 745300 -389.3023 -389.3023 0.0096663918 0.026391125 -0.02703737 0.029645421 -389.3023 0 745400 -389.3023 -389.3023 -0.001620483 -0.0012677675 -0.0016689995 -0.001924682 -389.3023 0 745449 -389.3023 -389.3023 0.00029912094 0.00027190959 0.00030353832 0.00032191491 -389.3023 0 Loop time of 0.612207 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294679345 -389.302300619 -389.302300619 Force two-norm initial, final = 0.855354 6.18386e-07 Force max component initial, final = 0.7884 3.82632e-07 Final line search alpha, max atom move = 1 3.82632e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50254 | 0.50254 | 0.50254 | 0.0 | 82.09 Neigh | 0.030726 | 0.030726 | 0.030726 | 0.0 | 5.02 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 3.25 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.14 Other | | 0.05802 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 94 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 : 745449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745449 -389.41173 -389.41173 -203.40616 -43.11713 -42.051888 -525.04948 -389.41173 0 745500 -389.41684 -389.41684 -34.819781 -75.740142 -40.861154 12.141954 -389.41684 0 745600 -389.41696 -389.41696 0.79853719 -3.0543002 3.8510041 1.5989076 -389.41696 0 745700 -389.41697 -389.41697 0.24065383 0.31428566 -0.16329895 0.57097479 -389.41697 0 745800 -389.41697 -389.41697 0.10429367 0.11684677 0.10042483 0.095609416 -389.41697 0 745900 -389.41697 -389.41697 -0.00064143823 6.1859637e-05 0.00067896769 -0.002665142 -389.41697 0 746000 -389.41697 -389.41697 0.00033831939 0.00042153739 0.00077192571 -0.00017850493 -389.41697 0 746100 -389.41697 -389.41697 1.1303456e-05 -2.1133092e-06 1.4082085e-05 2.1941592e-05 -389.41697 0 746200 -389.41697 -389.41697 1.1116337e-07 -1.3846303e-07 1.6407482e-07 3.0787832e-07 -389.41697 0 746266 -389.41697 -389.41697 -3.8407503e-11 7.1570097e-09 -8.1099442e-11 -7.1911327e-09 -389.41697 0 Loop time of 0.510131 on 1 procs for 817 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411725685 -389.416966752 -389.416966752 Force two-norm initial, final = 0.674395 1.51536e-11 Force max component initial, final = 0.623666 8.54359e-12 Final line search alpha, max atom move = 1 8.54359e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39978 | 0.39978 | 0.39978 | 0.0 | 78.37 Neigh | 0.042075 | 0.042075 | 0.042075 | 0.0 | 8.25 Comm | 0.0183 | 0.0183 | 0.0183 | 0.0 | 3.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.14 Other | | 0.04911 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 137 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746266 -389.50643 -389.50643 -82.354981 77.314308 11.930749 -336.31 -389.50643 0 746300 -389.50885 -389.50885 6.4772135 -5.9814487 19.023083 6.3900064 -389.50885 0 746400 -389.50893 -389.50893 -0.27090972 -0.12243666 -0.45715574 -0.23313675 -389.50893 0 746500 -389.50893 -389.50893 0.14765523 -0.096257818 0.3300876 0.20913592 -389.50893 0 746590 -389.50893 -389.50893 -0.020616182 -0.031427984 0.0086525186 -0.039073082 -389.50893 0 Loop time of 0.215219 on 1 procs for 324 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 = -389.506429569 -389.508933228 -389.508933228 Force two-norm initial, final = 0.446494 6.12463e-05 Force max component initial, final = 0.399337 4.64074e-05 Final line search alpha, max atom move = 1 4.64074e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16719 | 0.16719 | 0.16719 | 0.0 | 77.68 Neigh | 0.019087 | 0.019087 | 0.019087 | 0.0 | 8.87 Comm | 0.0078344 | 0.0078344 | 0.0078344 | 0.0 | 3.64 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.13 Other | | 0.02078 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 746590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746590 -389.56885 -389.56885 -52.885418 85.379528 55.749014 -299.7848 -389.56885 0 746600 -389.56984 -389.56984 -39.898689 -46.814772 10.550817 -83.432113 -389.56984 0 746700 -389.57006 -389.57006 1.0303322 0.39790465 2.0113021 0.68178979 -389.57006 0 746800 -389.57006 -389.57006 0.037618291 -0.011052948 -0.039863043 0.16377086 -389.57006 0 746900 -389.57007 -389.57007 0.029085298 -0.017628453 0.026452565 0.078431782 -389.57007 0 747000 -389.57007 -389.57007 0.0003286906 0.052115164 -0.079634956 0.028505863 -389.57007 0 747100 -389.57007 -389.57007 -1.1323818e-05 1.6793762e-06 4.4998787e-05 -8.0649616e-05 -389.57007 0 747195 -389.57007 -389.57007 -2.2749091e-06 -1.1475988e-05 2.370491e-05 -1.9053649e-05 -389.57007 0 Loop time of 0.375057 on 1 procs for 605 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568854747 -389.570065065 -389.570065065 Force two-norm initial, final = 0.390811 4.22989e-08 Force max component initial, final = 0.355912 2.81388e-08 Final line search alpha, max atom move = 1 2.81388e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30765 | 0.30765 | 0.30765 | 0.0 | 82.03 Neigh | 0.015751 | 0.015751 | 0.015751 | 0.0 | 4.20 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 3.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.14 Other | | 0.03806 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 45 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 : 747195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747195 -389.5978 -389.5978 -9.0273723 32.600559 79.386629 -139.06931 -389.5978 0 747200 -389.59791 -389.59791 -20.244749 -10.104205 6.6324924 -57.262534 -389.59791 0 747300 -389.59798 -389.59798 -1.45483 -1.9496642 -1.6602385 -0.75458727 -389.59798 0 747400 -389.59798 -389.59798 -0.39481609 -0.33690385 -0.48740516 -0.36013928 -389.59798 0 747500 -389.59799 -389.59799 -0.84741312 -1.0482444 -0.46035915 -1.0336358 -389.59799 0 747600 -389.59799 -389.59799 -0.25349502 -0.35850974 -0.16025037 -0.24172495 -389.59799 0 747700 -389.59799 -389.59799 -0.0072407673 0.0038232516 -0.013561806 -0.011983748 -389.59799 0 747800 -389.59799 -389.59799 -0.0016227527 -0.0039691033 0.00039163655 -0.0012907913 -389.59799 0 747900 -389.59799 -389.59799 -2.7075754e-05 -2.2307727e-05 5.0472638e-06 -6.3966798e-05 -389.59799 0 748000 -389.59799 -389.59799 -1.3293872e-05 -2.159154e-05 -2.4413842e-05 6.1237648e-06 -389.59799 0 748100 -389.59799 -389.59799 4.066043e-09 3.8190155e-09 6.5532442e-09 1.8258694e-09 -389.59799 0 748198 -389.59799 -389.59799 -2.2989457e-09 -3.2454841e-09 -4.0044798e-09 3.5312671e-10 -389.59799 0 Loop time of 0.636709 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597802558 -389.597986093 -389.597986093 Force two-norm initial, final = 0.196744 1.19114e-11 Force max component initial, final = 0.165092 4.75316e-12 Final line search alpha, max atom move = 1 4.75316e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53857 | 0.53857 | 0.53857 | 0.0 | 84.59 Neigh | 0.0060287 | 0.0060287 | 0.0060287 | 0.0 | 0.95 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 3.35 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.15 Other | | 0.06969 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748198 -389.59854 -389.59854 42.544922 -2.6664656 90.978478 39.322752 -389.59854 0 748200 -389.59855 -389.59855 -3.9580967 2.5074335 -10.968305 -3.4134189 -389.59855 0 748300 -389.59859 -389.59859 0.67408227 0.66254688 0.79734802 0.56235192 -389.59859 0 748400 -389.59859 -389.59859 -0.043978085 -0.054152819 -0.032705285 -0.045076152 -389.59859 0 748500 -389.59859 -389.59859 0.00075109459 0.0031980351 -0.0061998376 0.0052550863 -389.59859 0 748501 -389.59859 -389.59859 -0.033035925 -0.023084123 -0.036320266 -0.039703385 -389.59859 0 Loop time of 0.188234 on 1 procs for 303 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 = -389.598542282 -389.598588992 -389.598588992 Force two-norm initial, final = 0.120039 7.00432e-05 Force max component initial, final = 0.107999 4.71334e-05 Final line search alpha, max atom move = 1 4.71334e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16256 | 0.16256 | 0.16256 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060256 | 0.0060256 | 0.0060256 | 0.0 | 3.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.16 Other | | 0.0193 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor 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 : 748501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748501 -389.57653 -389.57653 85.527018 -25.58602 95.330795 186.83628 -389.57653 0 748600 -389.57694 -389.57694 -0.96160102 1.0732575 -0.67398339 -3.2840772 -389.57694 0 748700 -389.57695 -389.57695 -0.12063131 0.16143435 -0.48443952 -0.038888756 -389.57695 0 748800 -389.57695 -389.57695 -0.14620121 -0.0084867444 -0.24770017 -0.18241672 -389.57695 0 748900 -389.57695 -389.57695 -0.00061865586 0.0054483069 0.0048436486 -0.012147923 -389.57695 0 749000 -389.57695 -389.57695 -0.00021406613 -0.00060715146 -0.00071745068 0.00068240374 -389.57695 0 749100 -389.57695 -389.57695 -1.0464472e-06 -2.0128997e-06 -6.1246042e-06 4.9981623e-06 -389.57695 0 749162 -389.57695 -389.57695 -1.5996255e-06 -1.3440471e-06 -1.6891369e-06 -1.7656924e-06 -389.57695 0 Loop time of 0.406855 on 1 procs for 661 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576534884 -389.576945258 -389.576945258 Force two-norm initial, final = 0.259559 3.36433e-09 Force max component initial, final = 0.221803 2.09603e-09 Final line search alpha, max atom move = 1 2.09603e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33373 | 0.33373 | 0.33373 | 0.0 | 82.03 Neigh | 0.016404 | 0.016404 | 0.016404 | 0.0 | 4.03 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.47 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.14 Other | | 0.04194 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 749162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749162 -389.53927 -389.53927 64.277208 -88.231428 62.242152 218.8209 -389.53927 0 749200 -389.53985 -389.53985 5.1991142 22.528441 -13.845664 6.9145648 -389.53985 0 749300 -389.53987 -389.53987 -2.4357401 -1.8368404 -2.2693288 -3.2010512 -389.53987 0 749400 -389.53987 -389.53987 -0.57817098 -0.77533922 -1.2881132 0.32893944 -389.53987 0 749500 -389.53987 -389.53987 -0.76853349 -0.17010116 -0.95047665 -1.1850226 -389.53987 0 749600 -389.53987 -389.53987 -0.030823511 -0.32036457 -0.0083809519 0.23627499 -389.53987 0 749700 -389.53987 -389.53987 -0.033522362 -0.03766689 -0.023554859 -0.039345338 -389.53987 0 749800 -389.53987 -389.53987 -0.00089902826 -0.0060104392 -0.00010531365 0.0034186681 -389.53987 0 749900 -389.53987 -389.53987 -0.038001363 -0.041266376 -0.044618696 -0.028119016 -389.53987 0 749912 -389.53987 -389.53987 0.00014634775 -0.00092054537 0.00067579235 0.00068379625 -389.53987 0 Loop time of 0.442451 on 1 procs for 750 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 = -389.539271494 -389.539873406 -389.539873406 Force two-norm initial, final = 0.300568 4.73109e-06 Force max component initial, final = 0.2598 1.11245e-06 Final line search alpha, max atom move = 1 1.11245e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37347 | 0.37347 | 0.37347 | 0.0 | 84.41 Neigh | 0.0077198 | 0.0077198 | 0.0077198 | 0.0 | 1.74 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 3.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.15 Other | | 0.04593 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 749912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749912 -389.49438 -389.49438 6.6718057 -140.47412 14.295333 146.19421 -389.49438 0 750000 -389.49483 -389.49483 -1.223161 2.2940081 -0.75779259 -5.2056986 -389.49483 0 750100 -389.49484 -389.49484 0.017451801 0.066873416 -0.011820923 -0.002697091 -389.49484 0 750200 -389.49484 -389.49484 -0.003317104 -0.023022458 0.10039144 -0.08732029 -389.49484 0 750300 -389.49484 -389.49484 -0.00040563545 0.0023970516 -0.0024035609 -0.0012103971 -389.49484 0 750400 -389.49484 -389.49484 -1.477428e-06 -1.6206119e-06 -2.1607471e-06 -6.5092481e-07 -389.49484 0 750410 -389.49484 -389.49484 2.5141805e-07 2.4775333e-07 2.4698773e-07 2.5951308e-07 -389.49484 0 Loop time of 0.311032 on 1 procs for 498 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49437803 -389.494835096 -389.494835096 Force two-norm initial, final = 0.253164 5.99103e-10 Force max component initial, final = 0.173589 3.08089e-10 Final line search alpha, max atom move = 1 3.08089e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26189 | 0.26189 | 0.26189 | 0.0 | 84.20 Neigh | 0.0051758 | 0.0051758 | 0.0051758 | 0.0 | 1.66 Comm | 0.010337 | 0.010337 | 0.010337 | 0.0 | 3.32 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.15 Other | | 0.03307 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 750410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750410 -389.448 -389.448 -22.440294 -206.04867 2.7577727 135.97001 -389.448 0 750500 -389.44835 -389.44835 6.0081794 5.1142211 7.3734439 5.5368733 -389.44835 0 750600 -389.44835 -389.44835 0.067107953 0.31057516 -0.58425456 0.47500326 -389.44835 0 750700 -389.44835 -389.44835 -0.0017410686 -0.013463315 0.031747636 -0.023507527 -389.44835 0 750800 -389.44835 -389.44835 0.0019392465 0.0014637547 0.00178187 0.0025721148 -389.44835 0 750900 -389.44835 -389.44835 1.8065447e-08 -6.956059e-07 5.8099224e-07 1.6880999e-07 -389.44835 0 751000 -389.44835 -389.44835 1.4084102e-08 3.2002007e-08 7.722297e-09 2.5280017e-09 -389.44835 0 751100 -389.44835 -389.44835 1.1083357e-08 1.5677164e-08 8.6518585e-09 8.9210497e-09 -389.44835 0 751107 -389.44835 -389.44835 -4.0357191e-09 -5.3926225e-09 -6.5314742e-09 -1.8306056e-10 -389.44835 0 Loop time of 0.438263 on 1 procs for 697 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 = -389.448004611 -389.448352027 -389.448352027 Force two-norm initial, final = 0.300145 1.42207e-11 Force max component initial, final = 0.244666 7.75545e-12 Final line search alpha, max atom move = 1 7.75545e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37146 | 0.37146 | 0.37146 | 0.0 | 84.76 Neigh | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 1.06 Comm | 0.014412 | 0.014412 | 0.014412 | 0.0 | 3.29 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.15 Other | | 0.04699 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 751107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751107 -389.40466 -389.40466 0.057120975 -152.2647 -0.22547619 152.66153 -389.40466 0 751200 -389.40498 -389.40498 -1.4176948 -1.0717421 -2.111113 -1.0702291 -389.40498 0 751300 -389.40499 -389.40499 -0.03254046 0.012321068 0.074298905 -0.18424135 -389.40499 0 751400 -389.40499 -389.40499 -0.12861892 -0.15621985 -0.075912835 -0.15372409 -389.40499 0 751500 -389.40499 -389.40499 -0.042339982 -0.031414605 -0.13622444 0.040619098 -389.40499 0 751557 -389.40499 -389.40499 -0.0013199716 0.00096721086 0.0044301256 -0.0093572511 -389.40499 0 Loop time of 0.283389 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404659585 -389.40498659 -389.40498659 Force two-norm initial, final = 0.263292 1.24941e-05 Force max component initial, final = 0.181272 1.11088e-05 Final line search alpha, max atom move = 1 1.11088e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23166 | 0.23166 | 0.23166 | 0.0 | 81.75 Neigh | 0.01275 | 0.01275 | 0.01275 | 0.0 | 4.50 Comm | 0.0096579 | 0.0096579 | 0.0096579 | 0.0 | 3.41 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.15 Other | | 0.02884 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 751557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751557 -389.36807 -389.36807 71.808521 5.0105698 14.286512 196.12848 -389.36807 0 751600 -389.36846 -389.36846 -1.4679999 -0.66344367 -2.6923237 -1.0482324 -389.36846 0 751700 -389.36848 -389.36848 0.83163719 0.87240285 0.87413706 0.74837167 -389.36848 0 751800 -389.36848 -389.36848 0.07476199 0.029225075 0.097648734 0.097412162 -389.36848 0 751900 -389.36848 -389.36848 0.014930523 0.0024120778 0.015097888 0.027281605 -389.36848 0 752000 -389.36848 -389.36848 -1.9785358e-06 -3.1525517e-05 -2.1117961e-05 4.670787e-05 -389.36848 0 752100 -389.36848 -389.36848 9.8116331e-07 9.2173473e-07 9.9815854e-07 1.0235966e-06 -389.36848 0 752200 -389.36848 -389.36848 -1.4209735e-09 -1.8609805e-09 3.6015856e-08 -3.8417796e-08 -389.36848 0 752257 -389.36848 -389.36848 7.4398826e-09 1.715477e-09 4.1881465e-09 1.6416024e-08 -389.36848 0 Loop time of 0.436468 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 = -389.368067126 -389.368481632 -389.368481632 Force two-norm initial, final = 0.24296 2.14614e-11 Force max component initial, final = 0.232889 1.94913e-11 Final line search alpha, max atom move = 1 1.94913e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36042 | 0.36042 | 0.36042 | 0.0 | 82.58 Neigh | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.55 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 3.39 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.14 Other | | 0.04502 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 50 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 : 752257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752257 -389.34243 -389.34243 103.3621 99.151485 15.718653 195.21615 -389.34243 0 752300 -389.34276 -389.34276 -1.8130369 1.9020059 4.0828122 -11.423929 -389.34276 0 752400 -389.34277 -389.34277 7.5906829 11.137331 7.8259048 3.8088126 -389.34277 0 752500 -389.34278 -389.34278 -0.18417089 0.36998215 -0.40339431 -0.51910052 -389.34278 0 752600 -389.34278 -389.34278 0.0062611449 -0.0083316308 0.030791048 -0.0036759824 -389.34278 0 752700 -389.34278 -389.34278 -0.020784604 -0.031091618 -0.022295992 -0.0089662024 -389.34278 0 752800 -389.34278 -389.34278 0.0016427542 -0.003172114 0.0028348272 0.0052655494 -389.34278 0 752900 -389.34278 -389.34278 0.00012601692 0.00012964852 0.00017589788 7.2504361e-05 -389.34278 0 753000 -389.34278 -389.34278 1.2247982e-07 3.3456666e-06 -4.1578746e-06 1.1796475e-06 -389.34278 0 753100 -389.34278 -389.34278 3.7697894e-07 3.2556722e-07 4.7723918e-07 3.2813042e-07 -389.34278 0 753154 -389.34278 -389.34278 -1.7967732e-09 1.568038e-08 9.7260404e-10 -2.2043304e-08 -389.34278 0 Loop time of 0.594114 on 1 procs for 897 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34242879 -389.342775143 -389.342775143 Force two-norm initial, final = 0.266948 3.53016e-11 Force max component initial, final = 0.231831 2.61773e-11 Final line search alpha, max atom move = 1 2.61773e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49318 | 0.49318 | 0.49318 | 0.0 | 83.01 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 2.62 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 3.43 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.14 Other | | 0.06399 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 753154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753154 -389.32593 -389.32593 91.849307 121.04594 1.0469713 153.45502 -389.32593 0 753200 -389.3261 -389.3261 12.369035 -3.355896 33.966041 6.4969594 -389.3261 0 753300 -389.32612 -389.32612 0.40773982 -0.033105582 1.6179236 -0.36159854 -389.32612 0 753400 -389.32612 -389.32612 -0.00028913595 -0.025848512 0.11217771 -0.087196606 -389.32612 0 753500 -389.32612 -389.32612 0.096735187 0.10558348 0.085415929 0.099206154 -389.32612 0 753600 -389.32612 -389.32612 0.00033271718 0.0031543293 0.00040533549 -0.0025615132 -389.32612 0 753612 -389.32612 -389.32612 9.6022302e-05 0.00086159141 -0.00029499521 -0.00027852929 -389.32612 0 Loop time of 0.287317 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325932388 -389.326115468 -389.326115468 Force two-norm initial, final = 0.234924 1.22428e-06 Force max component initial, final = 0.182263 1.02332e-06 Final line search alpha, max atom move = 1 1.02332e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23863 | 0.23863 | 0.23863 | 0.0 | 83.06 Neigh | 0.0083518 | 0.0083518 | 0.0083518 | 0.0 | 2.91 Comm | 0.009815 | 0.009815 | 0.009815 | 0.0 | 3.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.15 Other | | 0.03001 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 753612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753612 -389.3146 -389.3146 23.583757 -13.638011 -12.737331 97.126614 -389.3146 0 753700 -389.31465 -389.31465 -0.15255881 -0.070571575 -0.13503275 -0.25207211 -389.31465 0 753800 -389.31465 -389.31465 0.00062558768 0.030249823 -0.049068445 0.020695385 -389.31465 0 753900 -389.31465 -389.31465 0.005440732 0.0079363566 0.024182911 -0.015797072 -389.31465 0 754000 -389.31465 -389.31465 2.4574976e-06 -7.8544613e-06 -2.2540295e-06 1.7480983e-05 -389.31465 0 754096 -389.31465 -389.31465 -2.7640847e-08 -5.0356326e-07 4.6666092e-07 -4.6020205e-08 -389.31465 0 Loop time of 0.310414 on 1 procs for 484 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 = -389.31459969 -389.314647875 -389.314647875 Force two-norm initial, final = 0.118177 9.76658e-10 Force max component initial, final = 0.115374 5.98206e-10 Final line search alpha, max atom move = 1 5.98206e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25764 | 0.25764 | 0.25764 | 0.0 | 83.00 Neigh | 0.0074723 | 0.0074723 | 0.0074723 | 0.0 | 2.41 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 3.52 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.15 Other | | 0.03383 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 754096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754096 -389.30727 -389.30727 -23.570735 -118.7786 -18.906594 66.972986 -389.30727 0 754100 -389.30729 -389.30729 30.818233 7.782406 22.446477 62.225815 -389.30729 0 754200 -389.30732 -389.30732 0.068343682 0.59182091 -0.013082088 -0.37370777 -389.30732 0 754300 -389.30732 -389.30732 0.14100961 0.16374513 0.10224115 0.15704256 -389.30732 0 754400 -389.30732 -389.30732 0.0014644344 0.00072987721 0.0029893299 0.00067409604 -389.30732 0 754486 -389.30732 -389.30732 0.00013653959 -0.0016743796 0.0026723958 -0.00058839747 -389.30732 0 Loop time of 0.23819 on 1 procs for 390 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 = -389.307274479 -389.307317575 -389.307317575 Force two-norm initial, final = 0.164324 3.92038e-06 Force max component initial, final = 0.141099 3.1745e-06 Final line search alpha, max atom move = 1 3.1745e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20141 | 0.20141 | 0.20141 | 0.0 | 84.56 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 1.01 Comm | 0.0079737 | 0.0079737 | 0.0079737 | 0.0 | 3.35 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.17 Other | | 0.02594 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 754486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754486 -389.3087 -389.3087 -16.597945 -82.389078 -24.023339 56.618584 -389.3087 0 754500 -389.30876 -389.30876 -2.2032156 -3.7408599 0.090217036 -2.9590038 -389.30876 0 754600 -389.30877 -389.30877 1.0550806 1.7827504 1.325486 0.057005473 -389.30877 0 754700 -389.30877 -389.30877 0.8782314 0.16269239 0.95719805 1.5148038 -389.30877 0 754800 -389.30877 -389.30877 0.60018118 0.94671557 0.069014212 0.78481376 -389.30877 0 754900 -389.30877 -389.30877 -0.025142306 0.14023053 0.00034882576 -0.21600627 -389.30877 0 754932 -389.30877 -389.30877 -0.062864053 -0.058626944 -0.082023046 -0.04794217 -389.30877 0 Loop time of 0.258895 on 1 procs for 446 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 = -389.30870017 -389.3087703 -389.3087703 Force two-norm initial, final = 0.126033 0.000134614 Force max component initial, final = 0.0978691 9.74336e-05 Final line search alpha, max atom move = 1 9.74336e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21881 | 0.21881 | 0.21881 | 0.0 | 84.52 Neigh | 0.0040312 | 0.0040312 | 0.0040312 | 0.0 | 1.56 Comm | 0.0085375 | 0.0085375 | 0.0085375 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.15 Other | | 0.02706 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 754932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754932 -389.3211 -389.3211 -12.511511 -62.082537 -26.533981 51.081986 -389.3211 0 755000 -389.32122 -389.32122 -0.3490272 -0.20995124 -0.14452357 -0.6926068 -389.32122 0 755100 -389.32122 -389.32122 -0.081906422 -0.050718538 -0.11823596 -0.076764769 -389.32122 0 755200 -389.32122 -389.32122 -0.0094562709 -0.0098346895 -0.01204756 -0.0064865634 -389.32122 0 755286 -389.32122 -389.32122 -0.022229926 -0.023530073 -0.022632158 -0.020527546 -389.32122 0 Loop time of 0.217388 on 1 procs for 354 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 = -389.321103098 -389.321220931 -389.321220931 Force two-norm initial, final = 0.109729 5.29776e-05 Force max component initial, final = 0.0737461 2.79531e-05 Final line search alpha, max atom move = 1 2.79531e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17932 | 0.17932 | 0.17932 | 0.0 | 82.49 Neigh | 0.0074642 | 0.0074642 | 0.0074642 | 0.0 | 3.43 Comm | 0.0073967 | 0.0073967 | 0.0073967 | 0.0 | 3.40 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.15 Other | | 0.02282 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 755286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755286 -389.34206 -389.34206 72.029 117.39369 -7.4167438 106.11006 -389.34206 0 755300 -389.34216 -389.34216 1.1818428 -0.58222101 4.8738405 -0.74609125 -389.34216 0 755400 -389.34218 -389.34218 1.2258744 0.5251161 1.5389826 1.6135244 -389.34218 0 755500 -389.34218 -389.34218 -0.03538729 0.34175307 -0.18837374 -0.2595412 -389.34218 0 755600 -389.34218 -389.34218 -0.090318683 -0.15830971 -0.096220596 -0.016425744 -389.34218 0 755700 -389.34218 -389.34218 0.015108009 0.014763632 0.016913785 0.013646611 -389.34218 0 755728 -389.34218 -389.34218 0.0073872322 0.019119292 0.0053042986 -0.002261894 -389.34218 0 Loop time of 0.26682 on 1 procs for 442 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 = -389.342064902 -389.342181466 -389.342181466 Force two-norm initial, final = 0.191594 2.51313e-05 Force max component initial, final = 0.139447 2.27112e-05 Final line search alpha, max atom move = 1 2.27112e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21827 | 0.21827 | 0.21827 | 0.0 | 81.80 Neigh | 0.011617 | 0.011617 | 0.011617 | 0.0 | 4.35 Comm | 0.00929 | 0.00929 | 0.00929 | 0.0 | 3.48 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.14 Other | | 0.0272 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 755728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755728 -389.36834 -389.36834 114.65475 183.86772 1.1417131 158.95482 -389.36834 0 755800 -389.36852 -389.36852 1.663156 0.23912701 -3.5919256 8.3422666 -389.36852 0 755900 -389.36853 -389.36853 0.25623355 0.14959817 0.18012949 0.438973 -389.36853 0 756000 -389.36853 -389.36853 0.39720414 0.64559785 0.10949598 0.43651858 -389.36853 0 756100 -389.36853 -389.36853 0.076391367 0.04862875 0.17342764 0.0071177165 -389.36853 0 756200 -389.36853 -389.36853 -0.010754902 -0.0090465493 -0.012909566 -0.010308592 -389.36853 0 756300 -389.36853 -389.36853 -0.002566551 0.010248743 -0.0077782279 -0.010170169 -389.36853 0 756400 -389.36853 -389.36853 -0.00010691108 -0.00036000312 0.00013418241 -9.4912526e-05 -389.36853 0 756500 -389.36853 -389.36853 -2.3337665e-07 -6.6991172e-05 7.2145079e-05 -5.8540364e-06 -389.36853 0 756600 -389.36853 -389.36853 -4.2795946e-09 -1.866479e-08 -1.7350841e-08 2.3176848e-08 -389.36853 0 756621 -389.36853 -389.36853 -2.151265e-08 -2.1368167e-08 -1.4481256e-08 -2.8688528e-08 -389.36853 0 Loop time of 0.529551 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368340038 -389.368526149 -389.368526149 Force two-norm initial, final = 0.290933 4.65038e-11 Force max component initial, final = 0.218431 3.40821e-11 Final line search alpha, max atom move = 1 3.40821e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44365 | 0.44365 | 0.44365 | 0.0 | 83.78 Neigh | 0.011457 | 0.011457 | 0.011457 | 0.0 | 2.16 Comm | 0.017785 | 0.017785 | 0.017785 | 0.0 | 3.36 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.15 Other | | 0.05573 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 756621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756621 -389.39617 -389.39617 121.30058 140.74262 11.249411 211.90971 -389.39617 0 756700 -389.39647 -389.39647 -1.4908872 -3.5061647 1.5704819 -2.5369787 -389.39647 0 756800 -389.39649 -389.39649 2.2291462 2.7051711 2.7968085 1.1854588 -389.39649 0 756900 -389.39649 -389.39649 0.0061538581 -0.034983723 0.095710975 -0.042265677 -389.39649 0 757000 -389.39649 -389.39649 0.00053707105 -0.005006293 0.0024070431 0.004210463 -389.39649 0 757017 -389.39649 -389.39649 -4.3011417e-05 0.0054047281 -0.0040496019 -0.0014841604 -389.39649 0 Loop time of 0.256274 on 1 procs for 396 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 = -389.396173685 -389.396491664 -389.396491664 Force two-norm initial, final = 0.305379 8.2514e-06 Force max component initial, final = 0.251784 6.42253e-06 Final line search alpha, max atom move = 1 6.42253e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2043 | 0.2043 | 0.2043 | 0.0 | 79.72 Neigh | 0.015861 | 0.015861 | 0.015861 | 0.0 | 6.19 Comm | 0.0091975 | 0.0091975 | 0.0091975 | 0.0 | 3.59 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.15 Other | | 0.02645 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14317 ave 14317 max 14317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14317 Ave neighs/atom = 123.422 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 : 757017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757017 -389.42238 -389.42238 -40.302742 -1.4144054 -0.88275993 -118.61106 -389.42238 0 757100 -389.42265 -389.42265 0.84180727 0.4353685 0.55671224 1.5333411 -389.42265 0 757200 -389.42266 -389.42266 -0.53877272 -0.88768824 0.035979912 -0.76460982 -389.42266 0 757300 -389.42266 -389.42266 -0.11320104 0.026559735 -0.20774613 -0.15841672 -389.42266 0 757400 -389.42266 -389.42266 -0.11934501 -0.12563994 -0.11487962 -0.11751546 -389.42266 0 757426 -389.42266 -389.42266 -0.0018060642 -0.0016444987 -0.0018114439 -0.0019622501 -389.42266 0 Loop time of 0.261116 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 = -389.422380268 -389.422658255 -389.422658255 Force two-norm initial, final = 0.147583 5.86367e-06 Force max component initial, final = 0.140959 2.33219e-06 Final line search alpha, max atom move = 1 2.33219e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20982 | 0.20982 | 0.20982 | 0.0 | 80.35 Neigh | 0.014394 | 0.014394 | 0.014394 | 0.0 | 5.51 Comm | 0.0093172 | 0.0093172 | 0.0093172 | 0.0 | 3.57 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.15 Other | | 0.02714 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14325 ave 14325 max 14325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14325 Ave neighs/atom = 123.491 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 : 757426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757426 -389.44213 -389.44213 -46.859582 -28.977092 -7.3355959 -104.26606 -389.44213 0 757500 -389.44229 -389.44229 2.3182979 1.510484 1.2737889 4.1706208 -389.44229 0 757600 -389.44229 -389.44229 1.104598 -0.96741489 1.3542504 2.9269584 -389.44229 0 757700 -389.4423 -389.4423 -0.13602243 -0.10416354 -0.16731088 -0.13659287 -389.4423 0 757800 -389.4423 -389.4423 0.040154208 0.039775919 0.043909487 0.03677722 -389.4423 0 757900 -389.4423 -389.4423 -0.00059887151 -0.00057800813 -0.00066842039 -0.000550186 -389.4423 0 758000 -389.4423 -389.4423 -2.601141e-06 -7.7295688e-06 1.7099377e-05 -1.7173231e-05 -389.4423 0 758100 -389.4423 -389.4423 1.9738245e-06 2.8860807e-06 6.9566138e-07 2.3397315e-06 -389.4423 0 758200 -389.4423 -389.4423 2.6922508e-08 1.3671417e-08 2.5310605e-08 4.1785501e-08 -389.4423 0 758300 -389.4423 -389.4423 3.6002273e-08 2.6698965e-08 1.5770649e-08 6.5537204e-08 -389.4423 0 758400 -389.4423 -389.4423 -7.1776178e-10 -3.2488416e-09 7.219768e-10 3.7357946e-10 -389.4423 0 758421 -389.4423 -389.4423 1.4053701e-09 1.7125808e-09 -7.8567961e-10 3.2892092e-09 -389.4423 0 Loop time of 0.625919 on 1 procs for 995 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442127941 -389.442300642 -389.442300642 Force two-norm initial, final = 0.132865 5.52151e-12 Force max component initial, final = 0.123898 3.90874e-12 Final line search alpha, max atom move = 1 3.90874e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51885 | 0.51885 | 0.51885 | 0.0 | 82.89 Neigh | 0.015289 | 0.015289 | 0.015289 | 0.0 | 2.44 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 3.51 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.15 Other | | 0.06872 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 758421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758421 -389.44915 -389.44915 -4.0216416 -6.6383294 -15.0248 9.5982046 -389.44915 0 758500 -389.44916 -389.44916 0.012280915 0.05194615 0.035983202 -0.051086607 -389.44916 0 758600 -389.44916 -389.44916 0.0030696307 0.0072250541 0.0065447826 -0.0045609445 -389.44916 0 758695 -389.44916 -389.44916 -0.00021114457 0.00075830842 -0.0018641855 0.00047244341 -389.44916 0 Loop time of 0.153252 on 1 procs for 274 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 = -389.449147735 -389.449157259 -389.449157259 Force two-norm initial, final = 0.0255205 2.46984e-06 Force max component initial, final = 0.0178519 2.21499e-06 Final line search alpha, max atom move = 1 2.21499e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1291 | 0.1291 | 0.1291 | 0.0 | 84.24 Neigh | 0.0026662 | 0.0026662 | 0.0026662 | 0.0 | 1.74 Comm | 0.0051389 | 0.0051389 | 0.0051389 | 0.0 | 3.35 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.02 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.14 Other | | 0.0161 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 758695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758695 -389.43897 -389.43897 -135.33421 -110.36903 -49.545308 -246.08831 -389.43897 0 758700 -389.43915 -389.43915 -58.005289 -82.892833 -123.02417 31.901133 -389.43915 0 758800 -389.43938 -389.43938 2.9426691 7.4871535 -1.1395324 2.4803862 -389.43938 0 758900 -389.43939 -389.43939 0.077914722 0.036435257 -0.048014288 0.2453232 -389.43939 0 759000 -389.43939 -389.43939 -0.15580926 0.22063063 -0.31756166 -0.37049675 -389.43939 0 759100 -389.43939 -389.43939 -0.031798408 -0.034201517 -0.052061677 -0.0091320314 -389.43939 0 759200 -389.43939 -389.43939 0.016479531 -0.040447898 0.049732818 0.040153673 -389.43939 0 759300 -389.43939 -389.43939 0.002324198 0.0015603536 0.0071914566 -0.0017792161 -389.43939 0 759400 -389.43939 -389.43939 -1.5867387e-05 -6.1037742e-06 -1.5962686e-05 -2.5535701e-05 -389.43939 0 759500 -389.43939 -389.43939 -1.5050651e-07 -6.0962916e-06 5.4140683e-06 2.3070384e-07 -389.43939 0 759600 -389.43939 -389.43939 -1.80718e-09 1.7134923e-09 -7.9229978e-10 -6.3427325e-09 -389.43939 0 759667 -389.43939 -389.43939 3.1761971e-09 -5.5585464e-09 5.0292192e-09 1.0057918e-08 -389.43939 0 Loop time of 0.560339 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438967878 -389.439387383 -389.439387383 Force two-norm initial, final = 0.327262 1.93041e-11 Force max component initial, final = 0.292392 1.19511e-11 Final line search alpha, max atom move = 1 1.19511e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46402 | 0.46402 | 0.46402 | 0.0 | 82.81 Neigh | 0.017972 | 0.017972 | 0.017972 | 0.0 | 3.21 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.44 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.14 Other | | 0.05809 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 759667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759667 -389.4054 -389.4054 -113.01167 -137.39954 -51.394453 -150.24101 -389.4054 0 759700 -389.40556 -389.40556 8.337537 12.78253 5.4142337 6.8158477 -389.40556 0 759800 -389.40559 -389.40559 -0.65450409 -1.8869765 -0.19658418 0.12004841 -389.40559 0 759900 -389.40559 -389.40559 -0.017628674 -0.00039255657 -0.093316859 0.040823395 -389.40559 0 760000 -389.40559 -389.40559 -0.00026491117 -0.0015670662 0.00066634502 0.00010598769 -389.40559 0 760100 -389.40559 -389.40559 -1.4428684e-08 2.3834146e-08 1.1693158e-08 -7.8813356e-08 -389.40559 0 760200 -389.40559 -389.40559 1.0935915e-07 1.1460473e-07 1.1684622e-07 9.6626498e-08 -389.40559 0 760226 -389.40559 -389.40559 3.9075314e-08 1.6190158e-09 4.9132688e-08 6.6474238e-08 -389.40559 0 Loop time of 0.326618 on 1 procs for 559 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 = -389.405401621 -389.405586642 -389.405586642 Force two-norm initial, final = 0.253059 1.00815e-10 Force max component initial, final = 0.17847 7.89613e-11 Final line search alpha, max atom move = 1 7.89613e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27696 | 0.27696 | 0.27696 | 0.0 | 84.80 Neigh | 0.0029902 | 0.0029902 | 0.0029902 | 0.0 | 0.92 Comm | 0.011044 | 0.011044 | 0.011044 | 0.0 | 3.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.16 Other | | 0.03501 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 760226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760226 -389.34049 -389.34049 67.154708 -16.523692 -16.50773 234.49554 -389.34049 0 760300 -389.34207 -389.34207 -1.0998347 -2.9173151 -3.4757299 3.093541 -389.34207 0 760400 -389.34207 -389.34207 -0.63361221 -0.68574171 -0.12201623 -1.0930787 -389.34207 0 760500 -389.34207 -389.34207 -0.342931 -0.33273521 -1.0088488 0.31279099 -389.34207 0 760600 -389.34208 -389.34208 -0.12271849 0.29555606 -0.86129172 0.19758017 -389.34208 0 760700 -389.34208 -389.34208 -0.00036869066 0.0026124802 0.0017392012 -0.0054577534 -389.34208 0 760800 -389.34208 -389.34208 1.0083919e-05 1.2493585e-05 -9.7718222e-06 2.7529994e-05 -389.34208 0 760900 -389.34208 -389.34208 -3.0650558e-06 -2.2411839e-06 -3.0024305e-06 -3.951553e-06 -389.34208 0 761000 -389.34208 -389.34208 -3.5647226e-09 5.6684568e-09 1.6973516e-10 -1.653236e-08 -389.34208 0 761100 -389.34208 -389.34208 3.2726495e-08 2.8084626e-08 3.8971183e-08 3.1123677e-08 -389.34208 0 Loop time of 0.520137 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340485182 -389.342075132 -389.342075132 Force two-norm initial, final = 0.31952 6.82429e-11 Force max component initial, final = 0.278513 4.62899e-11 Final line search alpha, max atom move = 1 4.62899e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43484 | 0.43484 | 0.43484 | 0.0 | 83.60 Neigh | 0.011056 | 0.011056 | 0.011056 | 0.0 | 2.13 Comm | 0.017761 | 0.017761 | 0.017761 | 0.0 | 3.41 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.15 Other | | 0.05558 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 761100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761100 -389.24935 -389.24935 217.96709 101.5809 30.443042 521.87731 -389.24935 0 761200 -389.25373 -389.25373 -2.8356608 -0.75816169 -4.3852127 -3.3636081 -389.25373 0 761300 -389.25376 -389.25376 -0.4144019 -0.33257251 -0.4470138 -0.46361938 -389.25376 0 761400 -389.25376 -389.25376 -0.13017977 -0.13771527 -0.17346964 -0.079354403 -389.25376 0 761500 -389.25376 -389.25376 0.0005620227 0.00078444585 -0.0062193011 0.0071209234 -389.25376 0 761600 -389.25376 -389.25376 1.7149431e-05 1.2451836e-05 1.7959505e-05 2.1036952e-05 -389.25376 0 761700 -389.25376 -389.25376 7.5828898e-06 7.2766656e-06 7.084277e-06 8.3877266e-06 -389.25376 0 761800 -389.25376 -389.25376 -9.7181717e-11 2.8524397e-10 3.7221842e-09 -4.2989734e-09 -389.25376 0 761825 -389.25376 -389.25376 1.9814476e-08 1.3911589e-08 1.5833097e-08 2.9698741e-08 -389.25376 0 Loop time of 0.456825 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 = -389.249347079 -389.253755876 -389.253755876 Force two-norm initial, final = 0.678945 4.58941e-11 Force max component initial, final = 0.619901 3.52733e-11 Final line search alpha, max atom move = 1 3.52733e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37311 | 0.37311 | 0.37311 | 0.0 | 81.68 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 4.02 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 3.50 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.15 Other | | 0.04859 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 761825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761825 -389.14336 -389.14336 354.41821 218.82588 95.920443 748.50831 -389.14336 0 761900 -389.15085 -389.15085 0.63258959 2.2719714 -1.4969317 1.122729 -389.15085 0 762000 -389.15094 -389.15094 1.7519519 1.5118804 1.4235341 2.3204413 -389.15094 0 762100 -389.15094 -389.15094 -0.081212906 -0.48322316 0.10461529 0.13496916 -389.15094 0 762200 -389.15094 -389.15094 0.050896553 0.135001 0.093641818 -0.075953155 -389.15094 0 762300 -389.15094 -389.15094 -0.048845154 -0.12489633 0.034357752 -0.055996887 -389.15094 0 762400 -389.15094 -389.15094 -0.036630301 -0.045378137 -0.008715664 -0.055797102 -389.15094 0 762500 -389.15094 -389.15094 -0.0027758267 -0.010202686 -0.0067999463 0.0086751525 -389.15094 0 762600 -389.15094 -389.15094 -0.00026878901 -0.00024270116 -0.00020278645 -0.00036087942 -389.15094 0 762700 -389.15094 -389.15094 -1.3021584e-08 -7.0006102e-09 -9.2219918e-10 -3.1141943e-08 -389.15094 0 762800 -389.15094 -389.15094 -2.6486012e-09 -6.7309272e-09 -7.4866959e-10 -4.6620684e-10 -389.15094 0 762851 -389.15094 -389.15094 1.5626842e-09 1.4130477e-09 2.3188527e-09 9.5615215e-10 -389.15094 0 Loop time of 0.657298 on 1 procs for 1026 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 = -389.143361267 -389.150944852 -389.150944852 Force two-norm initial, final = 0.985231 3.63473e-12 Force max component initial, final = 0.889377 2.75644e-12 Final line search alpha, max atom move = 1 2.75644e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53096 | 0.53096 | 0.53096 | 0.0 | 80.78 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 5.01 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 3.53 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.14 Other | | 0.06907 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762851 -389.03083 -389.03083 345.12507 143.42294 68.794332 823.15794 -389.03083 0 762900 -389.03934 -389.03934 12.048027 12.823108 15.473775 7.8471981 -389.03934 0 763000 -389.03983 -389.03983 0.027630616 0.29005958 -0.40245425 0.19528652 -389.03983 0 763100 -389.03984 -389.03984 1.2888404 0.78574918 3.033612 0.047159989 -389.03984 0 763200 -389.03984 -389.03984 0.87916621 1.4725311 0.18704221 0.97792536 -389.03984 0 763300 -389.03984 -389.03984 -0.12615759 0.025429966 -0.3867629 -0.017139831 -389.03984 0 763400 -389.03984 -389.03984 -0.048718689 -0.047041945 -0.059355466 -0.039758655 -389.03984 0 763500 -389.03984 -389.03984 -0.045501749 -0.046297706 -0.049957743 -0.0402498 -389.03984 0 763600 -389.03984 -389.03984 -0.0022929436 -0.0053676852 0.001208076 -0.0027192216 -389.03984 0 763700 -389.03984 -389.03984 -7.7705557e-05 -0.00010600685 6.0353924e-06 -0.00013314522 -389.03984 0 763797 -389.03984 -389.03984 1.5901115e-05 0.00011134024 -5.1288659e-05 -1.2348238e-05 -389.03984 0 Loop time of 0.599216 on 1 procs for 946 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030829901 -389.039841282 -389.039841282 Force two-norm initial, final = 1.04888 1.47706e-07 Force max component initial, final = 0.978576 1.32481e-07 Final line search alpha, max atom move = 1 1.32481e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 79.91 Neigh | 0.035111 | 0.035111 | 0.035111 | 0.0 | 5.86 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 3.61 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.14 Other | | 0.06265 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763797 -388.91862 -388.91862 433.2344 277.17449 142.68406 879.84466 -388.91862 0 763800 -388.9197 -388.9197 629.07374 612.66344 597.28362 677.27415 -388.9197 0 763900 -388.92831 -388.92831 1.9439065 0.34644498 5.1256512 0.35962327 -388.92831 0 764000 -388.92836 -388.92836 -0.28815814 0.67321852 1.3996989 -2.9373918 -388.92836 0 764100 -388.92836 -388.92836 -0.05299335 -0.093915298 -0.066793639 0.0017288854 -388.92836 0 764200 -388.92836 -388.92836 0.31813912 0.06526486 0.22886972 0.66028276 -388.92836 0 764300 -388.92836 -388.92836 0.020001409 0.15250065 -0.21364353 0.12114711 -388.92836 0 764400 -388.92836 -388.92836 9.7243568e-05 0.0014854267 -0.0010261738 -0.00016752221 -388.92836 0 764411 -388.92836 -388.92836 -0.00062529244 0.0035800061 -3.7876694e-05 -0.0054180067 -388.92836 0 Loop time of 0.380801 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.918619186 -388.928356978 -388.928356978 Force two-norm initial, final = 1.16264 8.13511e-06 Force max component initial, final = 1.04661 6.44526e-06 Final line search alpha, max atom move = 1 6.44526e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30114 | 0.30114 | 0.30114 | 0.0 | 79.08 Neigh | 0.026795 | 0.026795 | 0.026795 | 0.0 | 7.04 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 3.65 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.14 Other | | 0.03834 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 91 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 : 764411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764411 -388.81484 -388.81484 512.06366 401.24147 215.07133 919.87817 -388.81484 0 764500 -388.82636 -388.82636 -3.158907 0.92868342 -9.0748734 -1.3305311 -388.82636 0 764600 -388.82658 -388.82658 -1.7123271 -1.4793347 -2.0691867 -1.58846 -388.82658 0 764700 -388.82658 -388.82658 -2.9258699 -2.2519102 -4.0142089 -2.5114906 -388.82658 0 764800 -388.82659 -388.82659 0.045140549 0.23464616 -0.13985628 0.040631771 -388.82659 0 764900 -388.82659 -388.82659 -0.086275234 0.10846827 -0.116591 -0.25070297 -388.82659 0 765000 -388.82659 -388.82659 -0.00061003127 0.00080376045 -0.00171534 -0.00091851427 -388.82659 0 765094 -388.82659 -388.82659 1.8589081e-06 2.7508711e-07 1.6534484e-06 3.6481887e-06 -388.82659 0 Loop time of 0.428654 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814839136 -388.826587973 -388.826587973 Force two-norm initial, final = 1.27132 1.94342e-08 Force max component initial, final = 1.09494 4.77718e-09 Final line search alpha, max atom move = 1 4.77718e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34897 | 0.34897 | 0.34897 | 0.0 | 81.41 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 4.35 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.51 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.15 Other | | 0.04522 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 62 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 : 765094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765094 -388.80818 -388.80818 9.3183091 -33.440953 -13.491714 74.887595 -388.80818 0 765100 -388.80829 -388.80829 -39.335843 -34.18688 -31.931413 -51.889237 -388.80829 0 765200 -388.80834 -388.80834 0.71476485 0.77968028 0.507115 0.85749929 -388.80834 0 765300 -388.80834 -388.80834 0.0015994683 -0.019724929 0.0034591528 0.021064181 -388.80834 0 765400 -388.80834 -388.80834 0.00029469495 0.00025301164 0.00023358993 0.00039748327 -388.80834 0 765500 -388.80834 -388.80834 -4.917915e-08 -2.6463519e-06 3.711703e-06 -1.2128885e-06 -388.80834 0 765600 -388.80834 -388.80834 -2.5661274e-10 -3.9948521e-09 8.3294798e-09 -5.104466e-09 -388.80834 0 765623 -388.80834 -388.80834 -1.0652201e-08 -1.1433147e-08 -1.1793544e-08 -8.7299107e-09 -388.80834 0 Loop time of 0.307767 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808175141 -388.808342266 -388.808342266 Force two-norm initial, final = 0.107254 2.50558e-11 Force max component initial, final = 0.0892171 1.40508e-11 Final line search alpha, max atom move = 1 1.40508e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 82.97 Neigh | 0.0089741 | 0.0089741 | 0.0089741 | 0.0 | 2.92 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 3.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.14 Other | | 0.03228 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765623 -388.70893 -388.70893 463.58729 346.5191 182.89755 861.34523 -388.70893 0 765700 -388.72106 -388.72106 -27.941467 -45.75272 -3.5291557 -34.542525 -388.72106 0 765800 -388.72133 -388.72133 -1.0991128 -1.15164 -0.84730857 -1.2983899 -388.72133 0 765900 -388.72133 -388.72133 -0.02864575 -0.7672196 0.089010206 0.59227214 -388.72133 0 766000 -388.72133 -388.72133 -0.0019181645 0.0040796831 0.0065443224 -0.016378499 -388.72133 0 766100 -388.72133 -388.72133 0.016241742 -0.06498748 0.093081796 0.020630909 -388.72133 0 766200 -388.72133 -388.72133 0.058565818 0.032121489 0.10530133 0.038274637 -388.72133 0 766300 -388.72133 -388.72133 0.069125946 0.059741997 0.093147658 0.054488184 -388.72133 0 766400 -388.72133 -388.72133 7.7485571e-05 7.7958418e-05 -0.00018800481 0.0003425031 -388.72133 0 766500 -388.72133 -388.72133 1.2934669e-06 1.4479017e-06 1.3078173e-06 1.1246815e-06 -388.72133 0 766600 -388.72133 -388.72133 3.0506094e-08 5.3491383e-08 3.4471535e-08 3.5553628e-09 -388.72133 0 766666 -388.72133 -388.72133 4.1601286e-08 3.897976e-08 3.6318923e-08 4.9505176e-08 -388.72133 0 Loop time of 0.617751 on 1 procs for 1043 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 = -388.708931738 -388.721330964 -388.721330964 Force two-norm initial, final = 1.17109 8.70335e-11 Force max component initial, final = 1.02621 5.89822e-11 Final line search alpha, max atom move = 1 5.89822e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50899 | 0.50899 | 0.50899 | 0.0 | 82.39 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 3.44 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 3.48 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.15 Other | | 0.06491 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766666 -388.64552 -388.64552 420.02444 377.49982 176.29294 706.28056 -388.64552 0 766700 -388.65631 -388.65631 -27.343004 268.80175 -252.15891 -98.671858 -388.65631 0 766800 -388.65927 -388.65927 18.70991 26.592153 15.674151 13.863426 -388.65927 0 766900 -388.65943 -388.65943 -0.85959854 1.0138766 -1.711595 -1.8810773 -388.65943 0 767000 -388.65945 -388.65945 0.14141853 0.17420165 0.13037339 0.11968056 -388.65945 0 767100 -388.65945 -388.65945 -0.47259031 -0.26594293 -0.37387029 -0.77795772 -388.65945 0 767200 -388.65945 -388.65945 -0.1795179 -0.27728769 -0.19255891 -0.068707109 -388.65945 0 767300 -388.65945 -388.65945 -0.13880409 -0.20482289 -0.15203139 -0.059557982 -388.65945 0 767400 -388.65945 -388.65945 0.0072725136 0.015035135 -0.0050431646 0.011825571 -388.65945 0 767500 -388.65945 -388.65945 -0.029250948 -0.041315741 -0.023058834 -0.023378269 -388.65945 0 767600 -388.65945 -388.65945 -8.3872862e-06 -4.1548247e-05 -2.6883275e-05 4.3269664e-05 -388.65945 0 767700 -388.65945 -388.65945 -2.4307045e-05 -5.3209958e-05 -0.00010760615 8.7894975e-05 -388.65945 0 767800 -388.65945 -388.65945 2.8555777e-07 1.0201579e-07 3.6936479e-07 3.8529273e-07 -388.65945 0 767900 -388.65945 -388.65945 1.1542904e-08 3.3245222e-08 4.7035971e-08 -4.5652482e-08 -388.65945 0 767952 -388.65945 -388.65945 3.6993958e-09 -3.1599782e-10 5.0593348e-09 6.3548505e-09 -388.65945 0 Loop time of 0.970381 on 1 procs for 1286 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 = -388.645519659 -388.659447464 -388.659447464 Force two-norm initial, final = 1.01388 1.09732e-11 Force max component initial, final = 0.842332 7.57659e-12 Final line search alpha, max atom move = 1 7.57659e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78069 | 0.78069 | 0.78069 | 0.0 | 80.45 Neigh | 0.046029 | 0.046029 | 0.046029 | 0.0 | 4.74 Comm | 0.030256 | 0.030256 | 0.030256 | 0.0 | 3.12 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.13 Other | | 0.1119 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767952 -388.61238 -388.61238 273.96995 322.8283 84.318364 414.76319 -388.61238 0 768000 -388.62124 -388.62124 -7.5978498 -0.19492997 -33.124714 10.526095 -388.62124 0 768100 -388.62264 -388.62264 -0.24871566 -1.1058375 2.7649965 -2.4053061 -388.62264 0 768200 -388.62275 -388.62275 -1.0004403 -1.1592741 -1.1019832 -0.74006362 -388.62275 0 768300 -388.62275 -388.62275 -0.033914727 -0.046331192 -0.056425647 0.001012657 -388.62275 0 768400 -388.62275 -388.62275 0.0066236733 0.006329533 0.006777719 0.0067637679 -388.62275 0 768500 -388.62275 -388.62275 0.012602851 0.014852216 0.014659073 0.0082972637 -388.62275 0 768600 -388.62275 -388.62275 0.0027895117 0.0065505436 0.0012329157 0.00058507572 -388.62275 0 768660 -388.62275 -388.62275 0.017603998 0.020470604 0.01728502 0.015056369 -388.62275 0 Loop time of 0.449632 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612383687 -388.622751441 -388.622751441 Force two-norm initial, final = 0.664549 3.72209e-05 Force max component initial, final = 0.495363 2.44782e-05 Final line search alpha, max atom move = 1 2.44782e-05 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34764 | 0.34764 | 0.34764 | 0.0 | 77.32 Neigh | 0.039221 | 0.039221 | 0.039221 | 0.0 | 8.72 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 3.74 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.14 Other | | 0.04519 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768660 -388.59752 -388.59752 339.59649 395.01432 106.90727 516.86788 -388.59752 0 768700 -388.60953 -388.60953 -108.41115 -181.75606 -305.30074 161.82335 -388.60953 0 768800 -388.61523 -388.61523 18.348169 15.94419 13.989549 25.110768 -388.61523 0 768900 -388.61571 -388.61571 -2.5177048 -2.6507221 4.4230489 -9.3254413 -388.61571 0 769000 -388.61574 -388.61574 -3.0617205 -1.0673207 -3.154273 -4.9635678 -388.61574 0 769100 -388.61575 -388.61575 0.16047874 0.074832911 0.015092049 0.39151125 -388.61575 0 769200 -388.61575 -388.61575 0.023167352 0.033553738 0.0097632769 0.026185043 -388.61575 0 769295 -388.61575 -388.61575 -0.019279316 0.0021941832 -0.044444286 -0.015587846 -388.61575 0 Loop time of 0.432683 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597515431 -388.615745232 -388.615745232 Force two-norm initial, final = 0.807747 6.29879e-05 Force max component initial, final = 0.618077 5.33159e-05 Final line search alpha, max atom move = 1 5.33159e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3131 | 0.3131 | 0.3131 | 0.0 | 72.36 Neigh | 0.060817 | 0.060817 | 0.060817 | 0.0 | 14.06 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 3.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.13 Other | | 0.04095 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 196 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769295 -388.63232 -388.63232 327.89687 375.39358 180.00528 428.29175 -388.63232 0 769300 -388.63432 -388.63432 52.955021 130.11798 -171.64869 200.39577 -388.63432 0 769400 -388.63643 -388.63643 -11.776657 -17.463296 13.350247 -31.216922 -388.63643 0 769500 -388.63648 -388.63648 -0.98045829 -1.9677977 0.13309667 -1.1066738 -388.63648 0 769600 -388.63648 -388.63648 -1.1600642 -1.1927579 -0.47110738 -1.8163274 -388.63648 0 769700 -388.63648 -388.63648 -0.048909354 -0.048565943 -0.061694654 -0.036467466 -388.63648 0 769800 -388.63648 -388.63648 -0.014481498 0.0054757382 0.087801245 -0.13672148 -388.63648 0 769900 -388.63648 -388.63648 -0.00087335238 -0.00089644301 -0.00094865183 -0.0007749623 -388.63648 0 769922 -388.63648 -388.63648 -0.0021004189 -0.0025112917 -0.0022515938 -0.0015383713 -388.63648 0 Loop time of 0.38977 on 1 procs for 627 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632316055 -388.636481311 -388.636481311 Force two-norm initial, final = 0.726364 4.54338e-06 Force max component initial, final = 0.513551 3.01294e-06 Final line search alpha, max atom move = 1 3.01294e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31087 | 0.31087 | 0.31087 | 0.0 | 79.76 Neigh | 0.023813 | 0.023813 | 0.023813 | 0.0 | 6.11 Comm | 0.014213 | 0.014213 | 0.014213 | 0.0 | 3.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.14 Other | | 0.04018 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 769922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769922 -388.65164 -388.65164 133.48182 157.60868 42.844555 199.99221 -388.65164 0 770000 -388.65239 -388.65239 68.766128 66.787214 73.463747 66.047424 -388.65239 0 770100 -388.65241 -388.65241 0.40033922 0.39301127 0.39904329 0.40896312 -388.65241 0 770200 -388.65242 -388.65242 -0.0027459315 0.0075375201 -0.017475727 0.0017004125 -388.65242 0 770300 -388.65242 -388.65242 0.00092993431 -0.0062341527 0.023492902 -0.014468946 -388.65242 0 770324 -388.65242 -388.65242 0.0076892379 0.006920378 0.012315804 0.0038315321 -388.65242 0 Loop time of 0.264024 on 1 procs for 402 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 = -388.651635142 -388.652415368 -388.652415368 Force two-norm initial, final = 0.314637 1.75973e-05 Force max component initial, final = 0.240008 1.47857e-05 Final line search alpha, max atom move = 1 1.47857e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20468 | 0.20468 | 0.20468 | 0.0 | 77.52 Neigh | 0.022913 | 0.022913 | 0.022913 | 0.0 | 8.68 Comm | 0.0097477 | 0.0097477 | 0.0097477 | 0.0 | 3.69 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.14 Other | | 0.02624 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 770324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770324 -388.65848 -388.65848 52.028289 62.272656 17.149946 76.662266 -388.65848 0 770400 -388.65858 -388.65858 0.65337719 1.6801395 0.92160409 -0.64161202 -388.65858 0 770500 -388.65858 -388.65858 -0.24024423 -0.16774996 -0.49359189 -0.059390849 -388.65858 0 770600 -388.65858 -388.65858 -0.14209637 -0.048244969 -0.086394402 -0.29164973 -388.65858 0 770700 -388.65858 -388.65858 0.77174957 0.69978244 0.89524476 0.7202215 -388.65858 0 770800 -388.65858 -388.65858 -0.0091343798 -0.028969401 0.022893983 -0.021327721 -388.65858 0 770900 -388.65858 -388.65858 0.00070112377 0.00079343935 0.00099276938 0.00031716259 -388.65858 0 771000 -388.65858 -388.65858 2.2845608e-06 -1.0269555e-05 -3.6410066e-06 2.0764244e-05 -388.65858 0 771100 -388.65858 -388.65858 -1.5244841e-08 4.06972e-08 -2.1412982e-08 -6.5018741e-08 -388.65858 0 771200 -388.65858 -388.65858 -3.7408717e-09 1.3258088e-08 -3.2108324e-08 7.6276208e-09 -388.65858 0 771262 -388.65858 -388.65858 1.2401852e-09 3.2849313e-10 2.0018376e-09 1.3902247e-09 -388.65858 0 Loop time of 0.584664 on 1 procs for 938 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 = -388.658475245 -388.658582088 -388.658582088 Force two-norm initial, final = 0.1221 3.40001e-12 Force max component initial, final = 0.0920326 2.40353e-12 Final line search alpha, max atom move = 1 2.40353e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48504 | 0.48504 | 0.48504 | 0.0 | 82.96 Neigh | 0.014007 | 0.014007 | 0.014007 | 0.0 | 2.40 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 3.49 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.15 Other | | 0.06417 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 771262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771262 -388.65312 -388.65312 -43.851079 -53.094885 -14.293927 -64.164424 -388.65312 0 771300 -388.65319 -388.65319 -0.10809692 -12.686697 -1.2366169 13.599023 -388.65319 0 771400 -388.6532 -388.6532 0.47813681 0.21189774 0.96379545 0.25871725 -388.6532 0 771500 -388.6532 -388.6532 0.007807013 0.0078008508 0.0077806537 0.0078395344 -388.6532 0 771600 -388.6532 -388.6532 0.00067940523 0.0009030656 0.00052842302 0.00060672708 -388.6532 0 771700 -388.6532 -388.6532 -2.0544192e-08 -2.6265867e-07 -2.0926413e-07 4.1029022e-07 -388.6532 0 771737 -388.6532 -388.6532 1.8880244e-06 2.2830763e-06 1.5656806e-06 1.8153164e-06 -388.6532 0 Loop time of 0.27241 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653122002 -388.653199868 -388.653199868 Force two-norm initial, final = 0.102902 5.04837e-09 Force max component initial, final = 0.0770386 2.74098e-09 Final line search alpha, max atom move = 1 2.74098e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22414 | 0.22414 | 0.22414 | 0.0 | 82.28 Neigh | 0.0099897 | 0.0099897 | 0.0099897 | 0.0 | 3.67 Comm | 0.0095549 | 0.0095549 | 0.0095549 | 0.0 | 3.51 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.15 Other | | 0.02823 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 771737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771737 -388.63719 -388.63719 -122.14752 -147.77088 -38.609642 -180.06205 -388.63719 0 771800 -388.6378 -388.6378 5.6655635 9.1689702 -5.4121917 13.239912 -388.6378 0 771900 -388.63785 -388.63785 0.83250138 0.75484575 1.3635551 0.3791033 -388.63785 0 772000 -388.63785 -388.63785 0.16234556 0.11621939 0.31315284 0.057664446 -388.63785 0 772100 -388.63785 -388.63785 -1.3331042 -1.4966012 -1.5819383 -0.92077322 -388.63785 0 772200 -388.63785 -388.63785 -0.19970103 -0.27969223 -0.14618745 -0.17322343 -388.63785 0 772300 -388.63785 -388.63785 -0.046578928 0.0082566037 -0.13000027 -0.017993115 -388.63785 0 772400 -388.63785 -388.63785 0.01390806 0.01411521 0.048197369 -0.0205884 -388.63785 0 772500 -388.63785 -388.63785 0.00010622922 0.00032405946 0.00012171202 -0.00012708384 -388.63785 0 772600 -388.63785 -388.63785 2.4643431e-05 2.427428e-05 2.4868747e-05 2.4787264e-05 -388.63785 0 772700 -388.63785 -388.63785 -1.9408e-08 -4.4176575e-07 4.825535e-08 3.352864e-07 -388.63785 0 772800 -388.63785 -388.63785 -3.0821231e-10 6.49301e-10 2.8378317e-10 -1.8577211e-09 -388.63785 0 772840 -388.63785 -388.63785 1.3055358e-09 1.5631418e-09 1.0036657e-09 1.3498e-09 -388.63785 0 Loop time of 0.612027 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63718707 -388.63785074 -388.63785074 Force two-norm initial, final = 0.287558 1.06473e-11 Force max component initial, final = 0.216167 2.72032e-12 Final line search alpha, max atom move = 1 2.72032e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51059 | 0.51059 | 0.51059 | 0.0 | 83.43 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 2.72 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 3.40 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.14 Other | | 0.06293 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 772840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772840 -388.61426 -388.61426 -223.87355 -240.67901 -115.15194 -315.7897 -388.61426 0 772900 -388.61675 -388.61675 36.294963 15.96311 43.030908 49.890872 -388.61675 0 773000 -388.61698 -388.61698 4.7303325 4.960847 3.9574711 5.2726793 -388.61698 0 773100 -388.61699 -388.61699 0.15457936 0.45857673 0.087290453 -0.08212909 -388.61699 0 773200 -388.61699 -388.61699 0.14292223 0.33079206 0.065763317 0.032211298 -388.61699 0 773300 -388.61699 -388.61699 -0.0030078523 0.0052109386 2.6221133e-05 -0.014260717 -388.61699 0 773400 -388.61699 -388.61699 -6.6225728e-05 -0.0015069392 -0.00049619397 0.001804456 -388.61699 0 773500 -388.61699 -388.61699 1.423881e-05 1.7557886e-05 1.2685884e-05 1.247266e-05 -388.61699 0 773578 -388.61699 -388.61699 -4.3247624e-06 -4.6088411e-06 -4.3987738e-06 -3.9666722e-06 -388.61699 0 Loop time of 0.4109 on 1 procs for 738 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 = -388.614263364 -388.616985729 -388.616985729 Force two-norm initial, final = 0.503615 9.03918e-09 Force max component initial, final = 0.378987 5.52819e-09 Final line search alpha, max atom move = 1 5.52819e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33512 | 0.33512 | 0.33512 | 0.0 | 81.56 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 4.81 Comm | 0.014376 | 0.014376 | 0.014376 | 0.0 | 3.50 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.14 Other | | 0.04096 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 773578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773578 -388.59944 -388.59944 -430.8432 -546.24332 -169.73807 -576.5482 -388.59944 0 773600 -388.60832 -388.60832 -67.102813 -69.407866 -66.945226 -64.955346 -388.60832 0 773700 -388.61849 -388.61849 25.046632 31.580324 -7.2981744 50.857747 -388.61849 0 773800 -388.62051 -388.62051 3.4840696 7.4137414 11.551791 -8.5133232 -388.62051 0 773900 -388.62054 -388.62054 13.869708 12.409205 15.883637 13.316282 -388.62054 0 774000 -388.62055 -388.62055 -1.2926309 -0.81772525 -1.1646493 -1.8955181 -388.62055 0 774100 -388.62055 -388.62055 -0.85008198 -0.19803009 -0.80840874 -1.5438071 -388.62055 0 774200 -388.62055 -388.62055 -0.3841065 -0.59424455 0.13569919 -0.69377414 -388.62055 0 774300 -388.62055 -388.62055 -0.12647431 -0.090397895 -0.17932919 -0.10969584 -388.62055 0 774400 -388.62055 -388.62055 -0.04771516 -0.1079547 -0.0098656236 -0.025325152 -388.62055 0 774500 -388.62055 -388.62055 -0.048563771 0.015859562 -0.055854655 -0.10569622 -388.62055 0 774600 -388.62055 -388.62055 -0.14191648 -0.097977145 -0.17174012 -0.15603218 -388.62055 0 774700 -388.62055 -388.62055 0.12965503 0.12797467 0.12881774 0.13217269 -388.62055 0 774800 -388.62055 -388.62055 -0.0061682229 0.028655237 0.011879672 -0.059039578 -388.62055 0 774900 -388.62055 -388.62055 0.0093975731 0.008008558 0.016944653 0.0032395081 -388.62055 0 775000 -388.62055 -388.62055 -0.0072975731 -0.0074957706 -0.0075873671 -0.0068095816 -388.62055 0 775100 -388.62055 -388.62055 -6.2336168e-05 -7.5486964e-05 -6.383721e-05 -4.768433e-05 -388.62055 0 775200 -388.62055 -388.62055 -1.3369184e-08 -2.3428693e-08 -1.242815e-08 -4.2507079e-09 -388.62055 0 775300 -388.62055 -388.62055 1.4572023e-09 -4.2485e-10 2.8528654e-09 1.9435914e-09 -388.62055 0 775386 -388.62055 -388.62055 -2.8784749e-10 -5.1331732e-10 -1.6557575e-09 1.3055323e-09 -388.62055 0 Loop time of 1.0494 on 1 procs for 1808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599440173 -388.620547015 -388.620547015 Force two-norm initial, final = 0.986315 3.41107e-12 Force max component initial, final = 0.691388 1.97928e-12 Final line search alpha, max atom move = 1 1.97928e-12 Iterations, force evaluations = 1808 3616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84104 | 0.84104 | 0.84104 | 0.0 | 80.14 Neigh | 0.065155 | 0.065155 | 0.065155 | 0.0 | 6.21 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 3.61 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.03 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.14 Other | | 0.1035 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 222 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775386 -388.64541 -388.64541 -380.6281 -352.24389 -116.5233 -673.1171 -388.64541 0 775400 -388.65302 -388.65302 469.85286 352.09423 475.42604 582.03832 -388.65302 0 775500 -388.65774 -388.65774 -4.5495404 -4.8496031 -8.52739 -0.27162807 -388.65774 0 775600 -388.65814 -388.65814 0.47023404 0.76878572 0.19800903 0.44390736 -388.65814 0 775700 -388.65815 -388.65815 0.67802108 0.67838398 0.709959 0.64572027 -388.65815 0 775800 -388.65815 -388.65815 -0.13344489 -0.31325957 -0.93951829 0.85244318 -388.65815 0 775900 -388.65815 -388.65815 -0.0080236853 -0.01915713 0.033747129 -0.038661055 -388.65815 0 776000 -388.65815 -388.65815 -0.017907394 -0.019462626 -0.024255594 -0.010003963 -388.65815 0 776100 -388.65815 -388.65815 -0.016359927 -0.004199663 -0.059729868 0.014849749 -388.65815 0 776200 -388.65815 -388.65815 0.00016352089 0.00013202974 0.00017620469 0.00018232825 -388.65815 0 776246 -388.65815 -388.65815 4.3668782e-06 -6.6746029e-05 5.8596735e-05 2.1249929e-05 -388.65815 0 Loop time of 0.517733 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64540807 -388.658153413 -388.658153413 Force two-norm initial, final = 0.939669 1.16259e-07 Force max component initial, final = 0.804909 7.97182e-08 Final line search alpha, max atom move = 1 7.97182e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41458 | 0.41458 | 0.41458 | 0.0 | 80.08 Neigh | 0.031465 | 0.031465 | 0.031465 | 0.0 | 6.08 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.58 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.15 Other | | 0.05222 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14249 ave 14249 max 14249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14249 Ave neighs/atom = 122.836 Neighbor list builds = 105 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 : 776246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776246 -388.70558 -388.70558 -412.6214 -373.9259 -112.72572 -751.21258 -388.70558 0 776300 -388.71777 -388.71777 -233.87608 -155.36963 -411.76091 -134.49771 -388.71777 0 776400 -388.71875 -388.71875 -1.3612463 -1.6516555 -0.23301365 -2.1990698 -388.71875 0 776500 -388.71877 -388.71877 0.14601082 0.42676751 0.27523429 -0.26396934 -388.71877 0 776600 -388.71877 -388.71877 0.18019785 0.32824104 0.20416187 0.0081906345 -388.71877 0 776700 -388.71877 -388.71877 -0.0040006279 -0.049511908 0.033518024 0.0039919998 -388.71877 0 776800 -388.71877 -388.71877 -0.00023254508 -0.001098806 -0.00099484818 0.0013960189 -388.71877 0 776900 -388.71877 -388.71877 -4.2471019e-05 -0.00029214887 -0.00035882937 0.00052356519 -388.71877 0 776902 -388.71877 -388.71877 0.00018410186 3.4934717e-05 0.00030310909 0.00021426177 -388.71877 0 Loop time of 0.395082 on 1 procs for 656 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 = -388.705580292 -388.718774248 -388.718774248 Force two-norm initial, final = 1.03738 5.38501e-07 Force max component initial, final = 0.897227 3.61515e-07 Final line search alpha, max atom move = 1 3.61515e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31475 | 0.31475 | 0.31475 | 0.0 | 79.67 Neigh | 0.026124 | 0.026124 | 0.026124 | 0.0 | 6.61 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 3.59 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.15 Other | | 0.03933 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776902 -388.79212 -388.79212 -373.83638 -334.9929 -213.16955 -573.34669 -388.79212 0 777000 -388.80289 -388.80289 -18.596577 -31.621571 -4.5180985 -19.650062 -388.80289 0 777100 -388.80334 -388.80334 -8.9170062 -7.4435745 -15.473067 -3.8343776 -388.80334 0 777200 -388.80337 -388.80337 2.0241039 2.1332376 2.6805092 1.2585648 -388.80337 0 777300 -388.80337 -388.80337 0.19071727 -0.14913761 0.264681 0.45660842 -388.80337 0 777400 -388.80337 -388.80337 -0.0029762165 -0.0027229676 -0.0020922644 -0.0041134174 -388.80337 0 777482 -388.80337 -388.80337 0.0051176796 0.0046850962 0.006689558 0.0039783846 -388.80337 0 Loop time of 0.365665 on 1 procs for 580 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.792122773 -388.803371689 -388.803371689 Force two-norm initial, final = 0.867323 1.09093e-05 Force max component initial, final = 0.683961 7.97257e-06 Final line search alpha, max atom move = 1 7.97257e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28481 | 0.28481 | 0.28481 | 0.0 | 77.89 Neigh | 0.030903 | 0.030903 | 0.030903 | 0.0 | 8.45 Comm | 0.013363 | 0.013363 | 0.013363 | 0.0 | 3.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.14 Other | | 0.03599 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777482 -388.89395 -388.89395 -316.04552 -220.65325 -165.93458 -561.54872 -388.89395 0 777500 -388.90224 -388.90224 -29.663352 -23.56176 -26.787758 -38.640539 -388.90224 0 777600 -388.9057 -388.9057 6.1658043 -0.2820798 12.634005 6.1454872 -388.9057 0 777700 -388.90583 -388.90583 2.8972375 0.90910069 2.3882679 5.3943438 -388.90583 0 777800 -388.90583 -388.90583 -0.36526155 -0.4830995 -0.39140746 -0.2212777 -388.90583 0 777900 -388.90584 -388.90584 -0.17315551 -0.055855195 -0.28023949 -0.18337185 -388.90584 0 778000 -388.90584 -388.90584 -0.369072 -0.22883936 -0.48918263 -0.38919401 -388.90584 0 778100 -388.90584 -388.90584 -0.11365972 -0.010934104 -0.23920922 -0.090835837 -388.90584 0 778200 -388.90584 -388.90584 -0.14266876 -0.34946682 -0.039970143 -0.038569301 -388.90584 0 778300 -388.90584 -388.90584 0.15729891 0.25354971 0.14794088 0.070406149 -388.90584 0 778400 -388.90584 -388.90584 -0.0017450724 -0.0017823166 -0.0018163341 -0.0016365666 -388.90584 0 778500 -388.90584 -388.90584 -2.3558818e-05 -2.2689724e-05 -2.0281745e-05 -2.7704984e-05 -388.90584 0 778600 -388.90584 -388.90584 6.5850589e-07 8.4872942e-07 1.1134757e-06 1.3312536e-08 -388.90584 0 778660 -388.90584 -388.90584 4.3048486e-09 1.8328419e-08 -1.1888952e-08 6.4750789e-09 -388.90584 0 Loop time of 0.717161 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893949039 -388.905836246 -388.905836246 Force two-norm initial, final = 0.790303 1.39467e-10 Force max component initial, final = 0.669197 2.81809e-11 Final line search alpha, max atom move = 1 2.81809e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55685 | 0.55685 | 0.55685 | 0.0 | 77.65 Neigh | 0.063586 | 0.063586 | 0.063586 | 0.0 | 8.87 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 3.70 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.14 Other | | 0.06898 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778660 -389.01836 -389.01836 -450.33717 -301.52637 -156.82863 -892.6565 -389.01836 0 778700 -389.03141 -389.03141 47.181376 52.551659 57.986791 31.005678 -389.03141 0 778800 -389.03226 -389.03226 -21.545743 -4.6714618 -43.755332 -16.210434 -389.03226 0 778900 -389.0323 -389.0323 -0.69078449 -0.8120982 -0.56472082 -0.69553444 -389.0323 0 779000 -389.0323 -389.0323 -0.44993224 -0.76693018 -0.329221 -0.25364555 -389.0323 0 779100 -389.0323 -389.0323 -0.12068553 -0.096728497 -0.13560256 -0.12972555 -389.0323 0 779182 -389.0323 -389.0323 -0.0053194918 -0.0071147226 -0.0017806067 -0.0070631462 -389.0323 0 Loop time of 0.330534 on 1 procs for 522 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 = -389.018357495 -389.032300958 -389.032300958 Force two-norm initial, final = 1.17964 1.37818e-05 Force max component initial, final = 1.06259 8.45972e-06 Final line search alpha, max atom move = 1 8.45972e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2526 | 0.2526 | 0.2526 | 0.0 | 76.42 Neigh | 0.034099 | 0.034099 | 0.034099 | 0.0 | 10.32 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.70 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.13 Other | | 0.03109 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 112 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 : 779182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779182 -389.15678 -389.15678 -312.46215 -113.71632 -63.448626 -760.22149 -389.15678 0 779200 -389.16468 -389.16468 73.393625 114.28454 111.79966 -5.9033205 -389.16468 0 779300 -389.16606 -389.16606 -13.172793 0.80888761 -28.331353 -11.995912 -389.16606 0 779400 -389.16613 -389.16613 -0.94973968 1.3981061 -0.46543649 -3.7818887 -389.16613 0 779500 -389.16613 -389.16613 1.5533067 0.67285592 1.9993053 1.9877587 -389.16613 0 779600 -389.16613 -389.16613 -0.3147953 -0.23457498 -0.38186742 -0.3279435 -389.16613 0 779700 -389.16613 -389.16613 -0.058168583 -0.033578979 -0.022203685 -0.11872308 -389.16613 0 779800 -389.16613 -389.16613 -0.064498291 -0.079103819 -0.09964602 -0.014745033 -389.16613 0 779900 -389.16613 -389.16613 0.00026863723 0.00045985118 -0.0015703386 0.0019163991 -389.16613 0 780000 -389.16613 -389.16613 -8.183161e-05 -0.00072609035 0.00052583733 -4.5241809e-05 -389.16613 0 780100 -389.16613 -389.16613 9.0622711e-07 8.944987e-07 9.9157718e-07 8.3260546e-07 -389.16613 0 780187 -389.16613 -389.16613 -2.527776e-09 5.3200112e-08 -9.8043018e-08 3.7259578e-08 -389.16613 0 Loop time of 0.613623 on 1 procs for 1005 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 = -389.156775874 -389.16613007 -389.16613007 Force two-norm initial, final = 0.965394 1.4178e-10 Force max component initial, final = 0.904054 1.16522e-10 Final line search alpha, max atom move = 1 1.16522e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4905 | 0.4905 | 0.4905 | 0.0 | 79.93 Neigh | 0.040673 | 0.040673 | 0.040673 | 0.0 | 6.63 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 3.54 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.14 Other | | 0.05975 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780187 -389.28927 -389.28927 -296.26299 -134.6603 -82.743283 -671.38538 -389.28927 0 780200 -389.29582 -389.29582 32.867205 36.286217 35.333569 26.981827 -389.29582 0 780300 -389.29714 -389.29714 6.1172673 3.6361352 9.1198009 5.595866 -389.29714 0 780400 -389.29716 -389.29716 -0.28121118 0.46225092 -0.65932863 -0.64655584 -389.29716 0 780500 -389.29716 -389.29716 0.387147 -0.23576336 0.68960477 0.7075996 -389.29716 0 780600 -389.29716 -389.29716 0.37538746 0.12880405 0.49548757 0.50187077 -389.29716 0 780700 -389.29716 -389.29716 0.076087142 0.10594731 0.073622926 0.048691195 -389.29716 0 780800 -389.29716 -389.29716 0.021796116 0.022842137 0.007406577 0.035139634 -389.29716 0 780900 -389.29716 -389.29716 -0.001103875 0.024943642 -0.040267179 0.012011912 -389.29716 0 781000 -389.29716 -389.29716 0.0001526273 0.00018045047 2.5834852e-05 0.00025159657 -389.29716 0 781100 -389.29716 -389.29716 -1.3155767e-06 9.8068491e-07 1.151159e-06 -6.0785741e-06 -389.29716 0 781157 -389.29716 -389.29716 1.0853163e-05 1.7483089e-05 4.7957493e-05 -3.2881093e-05 -389.29716 0 Loop time of 0.568846 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289267452 -389.297163293 -389.297163293 Force two-norm initial, final = 0.870116 7.22293e-08 Force max component initial, final = 0.79793 5.69681e-08 Final line search alpha, max atom move = 1 5.69681e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 81.59 Neigh | 0.02842 | 0.02842 | 0.02842 | 0.0 | 5.00 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 3.43 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.15 Other | | 0.05576 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 95 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 : 781157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781157 -389.41139 -389.41139 -185.97635 -8.6886586 -22.778999 -526.46139 -389.41139 0 781200 -389.41643 -389.41643 -23.04289 -65.698092 -106.13317 102.70259 -389.41643 0 781300 -389.4167 -389.4167 0.13227062 -2.98917 2.015907 1.3700748 -389.4167 0 781400 -389.4167 -389.4167 0.79046008 0.95120693 0.62815866 0.79201465 -389.4167 0 781500 -389.4167 -389.4167 0.23592918 -0.48289381 1.0584319 0.13224947 -389.4167 0 781600 -389.4167 -389.4167 0.37793405 0.49491942 0.46229744 0.17658528 -389.4167 0 781700 -389.4167 -389.4167 0.045288431 0.027588621 0.064435957 0.043840714 -389.4167 0 781800 -389.4167 -389.4167 0.025269625 0.040808348 0.018627422 0.016373105 -389.4167 0 781900 -389.4167 -389.4167 0.00013734263 0.00011274755 0.00011153305 0.00018774729 -389.4167 0 782000 -389.4167 -389.4167 1.2895349e-05 1.3975968e-05 1.0761949e-05 1.3948132e-05 -389.4167 0 782100 -389.4167 -389.4167 7.4898726e-09 1.9407145e-08 -1.6713073e-08 1.9775546e-08 -389.4167 0 782165 -389.4167 -389.4167 -1.7951295e-08 -1.4633867e-08 -1.708903e-08 -2.2130989e-08 -389.4167 0 Loop time of 0.667711 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411391463 -389.416703859 -389.416703859 Force two-norm initial, final = 0.672751 3.7937e-11 Force max component initial, final = 0.625363 2.62952e-11 Final line search alpha, max atom move = 1 2.62952e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 82.12 Neigh | 0.024507 | 0.024507 | 0.024507 | 0.0 | 3.67 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 3.44 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.14 Other | | 0.07076 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782165 -389.51103 -389.51103 -77.173139 96.043586 30.199636 -357.76264 -389.51103 0 782200 -389.51353 -389.51353 1.887231 -3.1750325 -10.827382 19.664108 -389.51353 0 782300 -389.51365 -389.51365 -0.22037401 -2.2207434 0.3608443 1.198777 -389.51365 0 782400 -389.51365 -389.51365 -0.079575333 -0.093391997 0.3650053 -0.5103393 -389.51365 0 782500 -389.51365 -389.51365 -0.54568539 -0.56008464 -0.52720608 -0.54976546 -389.51365 0 782600 -389.51365 -389.51365 -0.39478989 -0.35243263 -0.55421755 -0.27771948 -389.51365 0 782700 -389.51365 -389.51365 -0.026109797 -0.042932236 -0.013723911 -0.021673244 -389.51365 0 782800 -389.51365 -389.51365 -7.0699472e-05 -8.6006241e-05 -4.4748288e-05 -8.1343886e-05 -389.51365 0 782835 -389.51365 -389.51365 0.000303048 0.00028526856 0.00035138116 0.00027249428 -389.51365 0 Loop time of 0.409204 on 1 procs for 670 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 = -389.511032262 -389.513653092 -389.513653092 Force two-norm initial, final = 0.476411 6.28499e-07 Force max component initial, final = 0.42483 4.17192e-07 Final line search alpha, max atom move = 1 4.17192e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33177 | 0.33177 | 0.33177 | 0.0 | 81.08 Neigh | 0.021996 | 0.021996 | 0.021996 | 0.0 | 5.38 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 3.45 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.14 Other | | 0.04062 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 782835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782835 -389.57851 -389.57851 -72.129582 69.534341 56.690216 -342.6133 -389.57851 0 782900 -389.57996 -389.57996 -1.1580968 2.786958 -1.420649 -4.8405994 -389.57996 0 783000 -389.57999 -389.57999 -1.5694041 -2.6714855 -0.17684848 -1.8598782 -389.57999 0 783100 -389.57999 -389.57999 -1.6239922 -3.7723792 -0.055389097 -1.0442084 -389.57999 0 783200 -389.57999 -389.57999 -0.94242239 -3.0651619 -2.6642907 2.9021854 -389.57999 0 783300 -389.57999 -389.57999 -0.11628974 -0.11748245 -0.050120351 -0.18126642 -389.57999 0 783400 -389.57999 -389.57999 -0.032133191 0.0091568644 -0.12800791 0.022451468 -389.57999 0 783471 -389.57999 -389.57999 0.00018210808 0.0027516186 0.010813435 -0.013018729 -389.57999 0 Loop time of 0.359139 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578513632 -389.579990117 -389.579990117 Force two-norm initial, final = 0.436156 3.49604e-05 Force max component initial, final = 0.406784 1.54617e-05 Final line search alpha, max atom move = 1 1.54617e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29563 | 0.29563 | 0.29563 | 0.0 | 82.32 Neigh | 0.015681 | 0.015681 | 0.015681 | 0.0 | 4.37 Comm | 0.012176 | 0.012176 | 0.012176 | 0.0 | 3.39 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.14 Other | | 0.03504 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 783471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783471 -389.61357 -389.61357 -29.506765 12.751012 71.66184 -172.93315 -389.61357 0 783500 -389.61384 -389.61384 -0.65949671 21.77956 -17.993805 -5.7642456 -389.61384 0 783600 -389.61387 -389.61387 -1.7952351 -2.74662 -2.0137825 -0.62530279 -389.61387 0 783700 -389.61387 -389.61387 0.0016792987 0.015824767 0.017788058 -0.028574929 -389.61387 0 783800 -389.61387 -389.61387 -0.0026451817 0.0011745437 0.0022838973 -0.011393986 -389.61387 0 783900 -389.61387 -389.61387 -9.1512925e-05 0.00031463192 0.00029595577 -0.00088512647 -389.61387 0 784000 -389.61387 -389.61387 -2.134597e-05 -0.00012982022 2.8081654e-05 3.7700651e-05 -389.61387 0 784100 -389.61387 -389.61387 2.3044536e-08 -4.0268987e-07 8.5790387e-07 -3.8608039e-07 -389.61387 0 784200 -389.61387 -389.61387 1.5275094e-07 1.6883698e-07 7.1982758e-08 2.1743307e-07 -389.61387 0 784300 -389.61387 -389.61387 -8.4505012e-10 -3.5515317e-09 -3.2845666e-09 4.3009479e-09 -389.61387 0 784393 -389.61387 -389.61387 -7.0373814e-10 7.3261263e-11 -2.5132643e-09 3.2878867e-10 -389.61387 0 Loop time of 0.540089 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613567866 -389.613866923 -389.613866923 Force two-norm initial, final = 0.227206 3.54983e-12 Force max component initial, final = 0.2053 2.98316e-12 Final line search alpha, max atom move = 1 2.98316e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45168 | 0.45168 | 0.45168 | 0.0 | 83.63 Neigh | 0.01309 | 0.01309 | 0.01309 | 0.0 | 2.42 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 3.39 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.15 Other | | 0.05606 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 784393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784393 -389.62074 -389.62074 11.247434 -23.327134 76.221254 -19.151819 -389.62074 0 784400 -389.62075 -389.62075 4.8380811 1.4940875 9.9629531 3.0572028 -389.62075 0 784500 -389.62075 -389.62075 0.01041066 -0.0057935621 0.017017293 0.020008249 -389.62075 0 784600 -389.62075 -389.62075 0.022304589 0.028825237 0.011943354 0.026145176 -389.62075 0 784700 -389.62075 -389.62075 0.0026662383 0.0061568258 0.012706304 -0.010864415 -389.62075 0 784800 -389.62075 -389.62075 1.8484306e-05 4.2955239e-05 -0.00012376478 0.00013626246 -389.62075 0 784877 -389.62075 -389.62075 -2.0089572e-07 -2.1769824e-06 2.0807407e-06 -5.0644539e-07 -389.62075 0 Loop time of 0.302092 on 1 procs for 484 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 = -389.620740486 -389.620747731 -389.620747731 Force two-norm initial, final = 0.0973779 7.81087e-09 Force max component initial, final = 0.0904824 2.58446e-09 Final line search alpha, max atom move = 1 2.58446e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25771 | 0.25771 | 0.25771 | 0.0 | 85.31 Neigh | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.20 Comm | 0.0099578 | 0.0099578 | 0.0099578 | 0.0 | 3.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.15 Other | | 0.03328 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 784877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784877 -389.60572 -389.60572 50.826539 -45.293672 84.373991 113.3993 -389.60572 0 784900 -389.60587 -389.60587 -0.11287761 -19.840165 22.715953 -3.2144216 -389.60587 0 785000 -389.60588 -389.60588 -0.087109348 0.38039475 -0.49181529 -0.1499075 -389.60588 0 785100 -389.60588 -389.60588 -0.014947352 -0.2896721 0.098773161 0.14605689 -389.60588 0 785190 -389.60588 -389.60588 0.0001540406 -0.00092497319 0.005623441 -0.0042363461 -389.60588 0 Loop time of 0.18356 on 1 procs for 313 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605723465 -389.605881104 -389.605881104 Force two-norm initial, final = 0.180567 9.10861e-06 Force max component initial, final = 0.134618 6.67562e-06 Final line search alpha, max atom move = 1 6.67562e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1536 | 0.1536 | 0.1536 | 0.0 | 83.68 Neigh | 0.0043581 | 0.0043581 | 0.0043581 | 0.0 | 2.37 Comm | 0.0061612 | 0.0061612 | 0.0061612 | 0.0 | 3.36 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.03 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.16 Other | | 0.01908 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 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 : 785190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785190 -389.57525 -389.57525 65.240408 -89.234887 80.333671 204.62244 -389.57525 0 785200 -389.57555 -389.57555 96.211126 138.07572 38.43951 112.11815 -389.57555 0 785300 -389.57566 -389.57566 0.36448565 1.1732629 -0.42802603 0.34822006 -389.57566 0 785400 -389.57566 -389.57566 -0.27861929 -0.39311658 0.050390605 -0.4931319 -389.57566 0 785500 -389.57566 -389.57566 -0.28671103 -0.53340285 0.097304723 -0.42403495 -389.57566 0 785600 -389.57566 -389.57566 0.031461147 0.1356269 -0.041529419 0.00028596147 -389.57566 0 785700 -389.57566 -389.57566 -0.10050366 -0.24230396 0.037532082 -0.096739102 -389.57566 0 785800 -389.57566 -389.57566 0.00086677181 -0.026326763 0.026107094 0.0028199844 -389.57566 0 785900 -389.57566 -389.57566 0.0023083083 -0.0095249359 -0.042878311 0.059328172 -389.57566 0 786000 -389.57566 -389.57566 -5.3214924e-06 2.617658e-05 0.00018597321 -0.00022811427 -389.57566 0 786100 -389.57566 -389.57566 -2.129639e-06 -1.4852737e-06 -4.4289775e-08 -4.8593536e-06 -389.57566 0 786200 -389.57566 -389.57566 -1.0989678e-07 -4.6576016e-07 -1.4384099e-07 2.799108e-07 -389.57566 0 786281 -389.57566 -389.57566 1.2502516e-09 6.5878164e-10 1.0265004e-10 2.989323e-09 -389.57566 0 Loop time of 0.617892 on 1 procs for 1091 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575250806 -389.575661132 -389.575661132 Force two-norm initial, final = 0.288471 5.89035e-12 Force max component initial, final = 0.242926 3.54846e-12 Final line search alpha, max atom move = 1 3.54846e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5216 | 0.5216 | 0.5216 | 0.0 | 84.42 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 1.93 Comm | 0.020403 | 0.020403 | 0.020403 | 0.0 | 3.30 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.15 Other | | 0.06288 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 786281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786281 -389.5364 -389.5364 29.559496 -151.41157 38.091692 201.99836 -389.5364 0 786300 -389.53678 -389.53678 -39.13996 -49.604899 -41.169304 -26.645676 -389.53678 0 786400 -389.53683 -389.53683 -0.063929106 -0.10372188 -0.0581885 -0.029876937 -389.53683 0 786500 -389.53684 -389.53684 -0.078467239 0.34222118 -0.36555103 -0.21207187 -389.53684 0 786600 -389.53684 -389.53684 0.41090494 0.78740144 0.50495297 -0.059639585 -389.53684 0 786700 -389.53684 -389.53684 -0.048516254 -0.06008864 -0.042426909 -0.043033213 -389.53684 0 786800 -389.53684 -389.53684 -0.012313484 -0.0095028367 -0.001713295 -0.025724321 -389.53684 0 786900 -389.53684 -389.53684 -8.5642607e-05 -0.00022481871 0.00011590922 -0.00014801833 -389.53684 0 787000 -389.53684 -389.53684 4.340731e-09 1.2599961e-07 -2.4742476e-07 1.3444734e-07 -389.53684 0 787054 -389.53684 -389.53684 1.1706111e-08 5.7668545e-07 -8.9563314e-07 3.5406602e-07 -389.53684 0 Loop time of 0.436643 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536400843 -389.536835912 -389.536835912 Force two-norm initial, final = 0.30961 1.33922e-09 Force max component initial, final = 0.239829 1.0634e-09 Final line search alpha, max atom move = 1 1.0634e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3653 | 0.3653 | 0.3653 | 0.0 | 83.66 Neigh | 0.012641 | 0.012641 | 0.012641 | 0.0 | 2.90 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 3.35 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.16 Other | | 0.04327 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 787054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787054 -389.49508 -389.49508 -43.188104 -229.61492 -10.671413 110.72202 -389.49508 0 787100 -389.49529 -389.49529 1.7957948 2.2286604 4.6847561 -1.5260321 -389.49529 0 787200 -389.49529 -389.49529 -0.85224092 1.145851 -3.7686651 0.066091333 -389.49529 0 787300 -389.49529 -389.49529 -0.056012549 0.15270731 -0.19186308 -0.12888188 -389.49529 0 787400 -389.49529 -389.49529 0.11328415 -0.0083283087 0.17063996 0.17754079 -389.49529 0 787500 -389.49529 -389.49529 -8.8106461e-05 0.0089279207 -0.0056597426 -0.0035324975 -389.49529 0 787596 -389.49529 -389.49529 5.9853216e-06 -1.3190775e-05 2.7192525e-06 2.8427487e-05 -389.49529 0 Loop time of 0.31355 on 1 procs for 542 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495078474 -389.495293868 -389.495293868 Force two-norm initial, final = 0.306268 2.15171e-07 Force max component initial, final = 0.272628 5.37136e-08 Final line search alpha, max atom move = 1 5.37136e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26085 | 0.26085 | 0.26085 | 0.0 | 83.19 Neigh | 0.010299 | 0.010299 | 0.010299 | 0.0 | 3.28 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 3.37 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.15 Other | | 0.03129 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 787596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787596 -389.45514 -389.45514 -30.218318 -178.94125 -22.29744 110.58373 -389.45514 0 787600 -389.45526 -389.45526 -123.9853 -172.04567 -155.54023 -44.370003 -389.45526 0 787700 -389.45533 -389.45533 0.67209067 -0.87208551 3.3438546 -0.45549704 -389.45533 0 787800 -389.45533 -389.45533 0.15143698 -0.0029457803 0.10912302 0.34813371 -389.45533 0 787900 -389.45533 -389.45533 0.19389813 0.29404037 0.12062779 0.16702622 -389.45533 0 788000 -389.45533 -389.45533 0.057972148 0.051119942 0.085049974 0.037746528 -389.45533 0 788096 -389.45533 -389.45533 4.6159964e-05 0.00011057972 -0.00015865097 0.00018655114 -389.45533 0 Loop time of 0.280907 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455141234 -389.455331637 -389.455331637 Force two-norm initial, final = 0.255042 8.31061e-07 Force max component initial, final = 0.212455 2.21444e-07 Final line search alpha, max atom move = 1 2.21444e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23514 | 0.23514 | 0.23514 | 0.0 | 83.71 Neigh | 0.0081789 | 0.0081789 | 0.0081789 | 0.0 | 2.91 Comm | 0.0093067 | 0.0093067 | 0.0093067 | 0.0 | 3.31 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.14 Other | | 0.02779 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 788096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788096 -389.42033 -389.42033 41.558774 -21.826253 -12.219927 158.7225 -389.42033 0 788100 -389.42036 -389.42036 -38.362278 -79.050417 -69.475044 33.438628 -389.42036 0 788200 -389.42059 -389.42059 -0.090410748 -1.45497 -1.4592432 2.6429809 -389.42059 0 788300 -389.42059 -389.42059 0.0055005652 0.038624248 -0.019344191 -0.0027783621 -389.42059 0 788400 -389.42059 -389.42059 0.0015375866 0.012863668 -0.15609157 0.14784066 -389.42059 0 788453 -389.42059 -389.42059 -0.0023832684 0.00053861363 -0.008096837 0.00040841831 -389.42059 0 Loop time of 0.203658 on 1 procs for 357 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420326311 -389.420592875 -389.420592875 Force two-norm initial, final = 0.19757 1.17659e-05 Force max component initial, final = 0.188445 9.61464e-06 Final line search alpha, max atom move = 1 9.61464e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16785 | 0.16785 | 0.16785 | 0.0 | 82.42 Neigh | 0.0087364 | 0.0087364 | 0.0087364 | 0.0 | 4.29 Comm | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 3.39 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.15 Other | | 0.01982 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 788453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788453 -389.39556 -389.39556 106.52618 139.49517 -1.4988533 181.58222 -389.39556 0 788500 -389.39583 -389.39583 -16.120368 -16.720188 -12.350084 -19.290832 -389.39583 0 788600 -389.39585 -389.39585 0.16990276 0.58201291 0.045624152 -0.11792878 -389.39585 0 788700 -389.39585 -389.39585 0.31774934 0.36152115 0.32665924 0.26506764 -389.39585 0 788800 -389.39585 -389.39585 -0.091071214 -0.081494618 -0.10051273 -0.09120629 -389.39585 0 788900 -389.39585 -389.39585 -0.0056529788 -0.0052636157 -0.006451868 -0.0052434527 -389.39585 0 789000 -389.39585 -389.39585 -0.00026782449 -0.0002460612 -0.00030251935 -0.00025489293 -389.39585 0 789100 -389.39585 -389.39585 -2.1614968e-05 -1.8390008e-05 -2.5190897e-05 -2.1263999e-05 -389.39585 0 789200 -389.39585 -389.39585 -3.085964e-09 9.4725606e-10 -1.9562075e-08 9.3569267e-09 -389.39585 0 789295 -389.39585 -389.39585 2.9586549e-09 6.3021084e-09 4.7021809e-09 -2.1283246e-09 -389.39585 0 Loop time of 0.479981 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395556296 -389.395854499 -389.395854499 Force two-norm initial, final = 0.276465 1.48576e-11 Force max component initial, final = 0.215601 7.48272e-12 Final line search alpha, max atom move = 1 7.48272e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40174 | 0.40174 | 0.40174 | 0.0 | 83.70 Neigh | 0.012594 | 0.012594 | 0.012594 | 0.0 | 2.62 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.36 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.14 Other | | 0.0487 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 789295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789295 -389.37982 -389.37982 75.315416 100.71528 -14.600792 139.83176 -389.37982 0 789300 -389.37986 -389.37986 80.311779 75.376646 -2.0097616 167.56845 -389.37986 0 789400 -389.37995 -389.37995 -0.0055949687 0.12005013 -0.11334335 -0.023491688 -389.37995 0 789500 -389.37995 -389.37995 -0.21071686 -0.19511363 -0.24105035 -0.19598662 -389.37995 0 789600 -389.37995 -389.37995 0.0047817872 0.0033117965 0.0038964274 0.0071371377 -389.37995 0 789700 -389.37995 -389.37995 1.1539178e-06 -2.6190049e-06 1.0655331e-05 -4.5745725e-06 -389.37995 0 789800 -389.37995 -389.37995 2.7233263e-08 3.4004893e-08 3.5210202e-08 1.2484693e-08 -389.37995 0 789842 -389.37995 -389.37995 2.3180516e-08 3.5214096e-08 3.569951e-08 -1.3720576e-09 -389.37995 0 Loop time of 0.313054 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379815759 -389.379949489 -389.379949489 Force two-norm initial, final = 0.207335 6.22878e-11 Force max component initial, final = 0.166053 4.2403e-11 Final line search alpha, max atom move = 1 4.2403e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25768 | 0.25768 | 0.25768 | 0.0 | 82.31 Neigh | 0.012879 | 0.012879 | 0.012879 | 0.0 | 4.11 Comm | 0.010784 | 0.010784 | 0.010784 | 0.0 | 3.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.14 Other | | 0.03114 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 789842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789842 -389.3674 -389.3674 29.042658 -6.501833 -12.799815 106.42962 -389.3674 0 789900 -389.36745 -389.36745 -2.3443439 -3.173648 -3.5013552 -0.3580286 -389.36745 0 790000 -389.36745 -389.36745 -1.515517 -0.68318895 -0.98445806 -2.8789041 -389.36745 0 790100 -389.36745 -389.36745 -0.475823 -1.2133965 0.048858406 -0.26293092 -389.36745 0 790200 -389.36745 -389.36745 -0.1383322 0.12909856 -0.21797046 -0.3261247 -389.36745 0 790300 -389.36745 -389.36745 -0.030214778 -0.035388532 -0.023850723 -0.03140508 -389.36745 0 790400 -389.36745 -389.36745 -1.6459894e-05 -6.0165438e-05 6.5394708e-05 -5.4608953e-05 -389.36745 0 790500 -389.36745 -389.36745 -1.6107992e-06 -2.8194806e-06 -5.1623119e-06 3.1493949e-06 -389.36745 0 790588 -389.36745 -389.36745 4.8639412e-08 -1.7786505e-07 4.2807819e-08 2.8097546e-07 -389.36745 0 Loop time of 0.407409 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367396138 -389.367454408 -389.367454408 Force two-norm initial, final = 0.128297 1.17531e-09 Force max component initial, final = 0.126399 3.43542e-10 Final line search alpha, max atom move = 1 3.43542e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34486 | 0.34486 | 0.34486 | 0.0 | 84.65 Neigh | 0.0060706 | 0.0060706 | 0.0060706 | 0.0 | 1.49 Comm | 0.01379 | 0.01379 | 0.01379 | 0.0 | 3.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.15 Other | | 0.04198 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 790588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790588 -389.35818 -389.35818 -11.002784 -101.54696 -8.5216551 77.06026 -389.35818 0 790600 -389.35821 -389.35821 1.8866076 2.2442196 1.7636134 1.6519898 -389.35821 0 790700 -389.35822 -389.35822 -1.2437068 0.27230403 -1.3083344 -2.6950902 -389.35822 0 790800 -389.35822 -389.35822 -0.55826171 -0.42576499 0.034873098 -1.2838932 -389.35822 0 790900 -389.35822 -389.35822 -0.080114924 -0.10727135 -0.06728091 -0.065792513 -389.35822 0 791000 -389.35822 -389.35822 -0.0085395128 -0.0081087819 -0.022611546 0.0051017894 -389.35822 0 791100 -389.35822 -389.35822 4.6572869e-06 3.5804709e-05 1.4110165e-05 -3.5943013e-05 -389.35822 0 791200 -389.35822 -389.35822 4.8194713e-07 -1.7521298e-06 8.2360332e-07 2.3743679e-06 -389.35822 0 791262 -389.35822 -389.35822 -1.007031e-06 -5.8918677e-07 -1.2944739e-06 -1.1374322e-06 -389.35822 0 Loop time of 0.41754 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358181347 -389.358222256 -389.358222256 Force two-norm initial, final = 0.152256 2.1693e-09 Force max component initial, final = 0.120606 1.53741e-09 Final line search alpha, max atom move = 1 1.53741e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35072 | 0.35072 | 0.35072 | 0.0 | 84.00 Neigh | 0.0059311 | 0.0059311 | 0.0059311 | 0.0 | 1.42 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 3.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.15 Other | | 0.04576 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 791262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791262 -389.35749 -389.35749 -35.755527 -142.62315 -15.772046 51.128615 -389.35749 0 791300 -389.35756 -389.35756 0.75911034 0.72674212 0.79973784 0.75085105 -389.35756 0 791400 -389.35756 -389.35756 -0.035944467 -0.018031857 0.021925514 -0.11172706 -389.35756 0 791500 -389.35756 -389.35756 -0.00016192938 -0.00066419728 -0.00019807916 0.00037648829 -389.35756 0 791600 -389.35756 -389.35756 6.5592492e-06 5.4517645e-05 -0.00012450476 8.9664867e-05 -389.35756 0 791700 -389.35756 -389.35756 1.9104347e-07 1.9257122e-08 -9.8052687e-08 6.5192596e-07 -389.35756 0 791799 -389.35756 -389.35756 6.4495922e-09 -1.7799547e-09 2.3312504e-08 -2.1837729e-09 -389.35756 0 Loop time of 0.307776 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357493431 -389.357563463 -389.357563463 Force two-norm initial, final = 0.183149 2.82508e-11 Force max component initial, final = 0.16939 2.76859e-11 Final line search alpha, max atom move = 1 2.76859e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26046 | 0.26046 | 0.26046 | 0.0 | 84.63 Neigh | 0.0042655 | 0.0042655 | 0.0042655 | 0.0 | 1.39 Comm | 0.010264 | 0.010264 | 0.010264 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.15 Other | | 0.03222 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 791799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791799 -389.36716 -389.36716 21.29897 -12.728684 -4.5188591 81.144452 -389.36716 0 791800 -389.36716 -389.36716 -36.090832 -42.094102 -41.663219 -24.515175 -389.36716 0 791900 -389.36723 -389.36723 -1.5487748 -2.0952492 0.080232404 -2.6313075 -389.36723 0 792000 -389.36723 -389.36723 0.022993647 -0.25063428 0.19742894 0.12218629 -389.36723 0 792100 -389.36723 -389.36723 -0.003235942 0.064562866 -0.034006809 -0.040263884 -389.36723 0 792200 -389.36723 -389.36723 0.018705129 0.021971563 0.015572909 0.018570916 -389.36723 0 792242 -389.36723 -389.36723 0.0013102338 0.016643551 -0.019666389 0.0069535392 -389.36723 0 Loop time of 0.259325 on 1 procs for 443 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36715697 -389.367231787 -389.367231787 Force two-norm initial, final = 0.102372 3.17954e-05 Force max component initial, final = 0.0963696 2.33577e-05 Final line search alpha, max atom move = 1 2.33577e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21232 | 0.21232 | 0.21232 | 0.0 | 81.87 Neigh | 0.011245 | 0.011245 | 0.011245 | 0.0 | 4.34 Comm | 0.0089405 | 0.0089405 | 0.0089405 | 0.0 | 3.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.14 Other | | 0.02639 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 792242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792242 -389.38323 -389.38323 98.04001 151.49922 6.5534294 136.06738 -389.38323 0 792300 -389.38334 -389.38334 -7.2074711 -24.706961 17.382839 -14.298291 -389.38334 0 792400 -389.38335 -389.38335 0.048295084 -0.26064315 0.052639628 0.35288878 -389.38335 0 792500 -389.38335 -389.38335 -0.02107059 0.073621771 -0.016688079 -0.12014546 -389.38335 0 792600 -389.38335 -389.38335 -0.091541598 -0.17121203 0.025217878 -0.12863064 -389.38335 0 792700 -389.38335 -389.38335 -5.1065746e-05 -0.010152884 -0.054570942 0.064570629 -389.38335 0 792726 -389.38335 -389.38335 0.0011442003 0.0035491864 0.00011264047 -0.00022922607 -389.38335 0 Loop time of 0.276734 on 1 procs for 484 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 = -389.383233518 -389.383350189 -389.383350189 Force two-norm initial, final = 0.24324 4.47721e-06 Force max component initial, final = 0.179931 4.2153e-06 Final line search alpha, max atom move = 1 4.2153e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23074 | 0.23074 | 0.23074 | 0.0 | 83.38 Neigh | 0.00805 | 0.00805 | 0.00805 | 0.0 | 2.91 Comm | 0.0093145 | 0.0093145 | 0.0093145 | 0.0 | 3.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.15 Other | | 0.02813 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 792726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792726 -389.40284 -389.40284 137.77651 203.91352 11.633712 197.78231 -389.40284 0 792800 -389.40306 -389.40306 -3.8971202 -2.0831173 -4.5599537 -5.0482896 -389.40306 0 792900 -389.40308 -389.40308 -0.46140848 -0.34745714 -0.37908751 -0.6576808 -389.40308 0 793000 -389.40308 -389.40308 -0.035608565 0.1079636 -0.42145309 0.20666379 -389.40308 0 793100 -389.40308 -389.40308 -0.0024552862 -0.0052084334 -0.0096206613 0.007463236 -389.40308 0 793200 -389.40308 -389.40308 1.8926611e-05 0.00013198502 -6.4720497e-05 -1.0484688e-05 -389.40308 0 793212 -389.40308 -389.40308 1.8233782e-05 0.00024178881 -0.00027493808 8.7850611e-05 -389.40308 0 Loop time of 0.288617 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402839044 -389.403075195 -389.403075195 Force two-norm initial, final = 0.338751 4.50562e-07 Force max component initial, final = 0.242214 3.26692e-07 Final line search alpha, max atom move = 1 3.26692e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22844 | 0.22844 | 0.22844 | 0.0 | 79.15 Neigh | 0.021376 | 0.021376 | 0.021376 | 0.0 | 7.41 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 3.58 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.14 Other | | 0.02796 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 793212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793212 -389.42304 -389.42304 144.75529 146.41007 25.030926 262.82487 -389.42304 0 793300 -389.42346 -389.42346 -18.577914 -17.31892 -17.190375 -21.224446 -389.42346 0 793400 -389.42348 -389.42348 0.10703368 0.30121929 -0.082965688 0.10284743 -389.42348 0 793500 -389.42348 -389.42348 -0.013878384 -0.048385879 0.070507641 -0.063756914 -389.42348 0 793562 -389.42348 -389.42348 -0.003857312 -0.004636173 -0.0047126253 -0.0022231377 -389.42348 0 Loop time of 0.230457 on 1 procs for 350 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 = -389.423037184 -389.423480634 -389.423480634 Force two-norm initial, final = 0.360172 1.68469e-05 Force max component initial, final = 0.312253 5.60111e-06 Final line search alpha, max atom move = 1 5.60111e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17176 | 0.17176 | 0.17176 | 0.0 | 74.53 Neigh | 0.027833 | 0.027833 | 0.027833 | 0.0 | 12.08 Comm | 0.0087783 | 0.0087783 | 0.0087783 | 0.0 | 3.81 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.13 Other | | 0.02173 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 89 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 : 793562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793562 -389.44201 -389.44201 54.236293 40.275529 18.341196 104.09215 -389.44201 0 793600 -389.44208 -389.44208 -2.6269239 2.8527689 -8.3781188 -2.3554218 -389.44208 0 793700 -389.44209 -389.44209 -0.078130397 0.014685785 -0.0024471197 -0.24662986 -389.44209 0 793800 -389.44209 -389.44209 -0.026897278 -0.1120329 0.031682087 -0.00034101801 -389.44209 0 793900 -389.44209 -389.44209 -0.011816363 -0.013380185 -0.013624254 -0.0084446484 -389.44209 0 794000 -389.44209 -389.44209 -0.00037637408 -0.0021643694 0.011602105 -0.010566858 -389.44209 0 794100 -389.44209 -389.44209 4.6052063e-05 -3.713252e-05 3.7331723e-05 0.00013795698 -389.44209 0 794200 -389.44209 -389.44209 -8.8509859e-07 -9.1462012e-07 -9.1807607e-07 -8.2259958e-07 -389.44209 0 794300 -389.44209 -389.44209 5.3264289e-09 -2.6364398e-08 -7.2251183e-08 1.1459487e-07 -389.44209 0 794333 -389.44209 -389.44209 2.0444454e-09 -3.3536172e-11 -1.2263893e-08 1.8430765e-08 -389.44209 0 Loop time of 0.465725 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442014899 -389.442091397 -389.442091397 Force two-norm initial, final = 0.135737 2.69014e-11 Force max component initial, final = 0.123699 2.19015e-11 Final line search alpha, max atom move = 1 2.19015e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38987 | 0.38987 | 0.38987 | 0.0 | 83.71 Neigh | 0.0088573 | 0.0088573 | 0.0088573 | 0.0 | 1.90 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 3.39 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.15 Other | | 0.05037 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 30 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 : 794333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794333 -389.45401 -389.45401 -31.105 -27.856776 0.69957928 -66.157803 -389.45401 0 794400 -389.45408 -389.45408 2.3328848 0.7871323 2.5709819 3.6405403 -389.45408 0 794500 -389.45409 -389.45409 0.44545027 -0.039869496 0.59315311 0.78306721 -389.45409 0 794600 -389.45409 -389.45409 0.39172718 0.91806732 -0.0052465611 0.26236079 -389.45409 0 794700 -389.45409 -389.45409 0.042245435 0.052400721 0.057985226 0.016350358 -389.45409 0 794800 -389.45409 -389.45409 0.12450896 0.081465641 0.10300793 0.18905332 -389.45409 0 794900 -389.45409 -389.45409 0.055243663 0.0088545032 -0.021103707 0.17798019 -389.45409 0 795000 -389.45409 -389.45409 0.013441211 0.022008158 0.0098651196 0.0084503543 -389.45409 0 795100 -389.45409 -389.45409 -0.00089146998 -0.0051269984 0.00015927247 0.002293316 -389.45409 0 795200 -389.45409 -389.45409 2.063526e-05 3.5965273e-05 -2.2129996e-05 4.8070504e-05 -389.45409 0 795300 -389.45409 -389.45409 5.7374499e-06 6.5524823e-06 5.7463719e-06 4.9134954e-06 -389.45409 0 795400 -389.45409 -389.45409 -3.6640764e-08 -3.5616672e-08 -2.4473744e-08 -4.9831876e-08 -389.45409 0 795500 -389.45409 -389.45409 1.1450894e-08 3.4292594e-09 2.467835e-08 6.2450728e-09 -389.45409 0 795508 -389.45409 -389.45409 -1.0318179e-08 -2.0723847e-09 -1.0502644e-08 -1.8379507e-08 -389.45409 0 Loop time of 0.651663 on 1 procs for 1175 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454012757 -389.45408609 -389.45408609 Force two-norm initial, final = 0.0876145 2.57835e-11 Force max component initial, final = 0.0786271 2.18445e-11 Final line search alpha, max atom move = 1 2.18445e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 85.23 Neigh | 0.0030034 | 0.0030034 | 0.0030034 | 0.0 | 0.46 Comm | 0.02222 | 0.02222 | 0.02222 | 0.0 | 3.41 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.15 Other | | 0.06984 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 795508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795508 -389.45382 -389.45382 -12.648937 -15.164152 -4.0986061 -18.684054 -389.45382 0 795600 -389.45383 -389.45383 -0.01254312 0.11088632 -0.30366527 0.15514959 -389.45383 0 795700 -389.45383 -389.45383 -0.17343584 -0.2736701 -0.016205221 -0.23043221 -389.45383 0 795800 -389.45383 -389.45383 -0.062443656 -0.061681445 -0.10711752 -0.018531999 -389.45383 0 795900 -389.45383 -389.45383 -0.016838017 0.03246875 -0.078305052 -0.0046777495 -389.45383 0 796000 -389.45383 -389.45383 -0.0067005505 -0.039078292 0.0027769651 0.016199675 -389.45383 0 796100 -389.45383 -389.45383 -0.001207293 0.0064259816 -0.0027392123 -0.0073086483 -389.45383 0 796200 -389.45383 -389.45383 -0.00085998976 -0.00097302384 -0.00081367711 -0.00079326835 -389.45383 0 796201 -389.45383 -389.45383 8.5876619e-05 0.00016052732 9.7425558e-05 -3.2302499e-07 -389.45383 0 Loop time of 0.375667 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453823364 -389.453827487 -389.453827487 Force two-norm initial, final = 0.0292295 6.16909e-07 Force max component initial, final = 0.022204 1.90766e-07 Final line search alpha, max atom move = 1 1.90766e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32125 | 0.32125 | 0.32125 | 0.0 | 85.52 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.30 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.16 Other | | 0.04006 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 796201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796201 -389.43594 -389.43594 -178.63806 -146.15433 -35.821554 -353.93828 -389.43594 0 796300 -389.43678 -389.43678 0.94455654 8.3913052 5.8553371 -11.412973 -389.43678 0 796400 -389.43679 -389.43679 -0.21778011 -0.32023356 -0.27645054 -0.056656222 -389.43679 0 796500 -389.43679 -389.43679 0.040067661 -0.038229961 0.12396262 0.034470328 -389.43679 0 796600 -389.43679 -389.43679 0.0015413035 -0.010816966 0.020483934 -0.0050430574 -389.43679 0 796700 -389.43679 -389.43679 3.421458e-05 1.4159285e-05 6.3759555e-05 2.4724901e-05 -389.43679 0 796800 -389.43679 -389.43679 4.0071768e-08 -2.3118426e-07 1.1285156e-07 2.38548e-07 -389.43679 0 796850 -389.43679 -389.43679 4.0535074e-08 2.8894442e-08 8.7354683e-08 5.3560983e-09 -389.43679 0 Loop time of 0.378179 on 1 procs for 649 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 = -389.435941073 -389.436786631 -389.436786631 Force two-norm initial, final = 0.458879 2.69237e-10 Force max component initial, final = 0.420607 1.03765e-10 Final line search alpha, max atom move = 1 1.03765e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30187 | 0.30187 | 0.30187 | 0.0 | 79.82 Neigh | 0.024807 | 0.024807 | 0.024807 | 0.0 | 6.56 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 3.59 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.14 Other | | 0.03729 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 796850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796850 -389.39489 -389.39489 -82.56279 -122.27408 -37.827966 -87.586324 -389.39489 0 796900 -389.39511 -389.39511 17.545069 19.753368 23.954008 8.9278312 -389.39511 0 797000 -389.39511 -389.39511 -0.00060700818 0.018148502 -0.21144071 0.19147119 -389.39511 0 797100 -389.39511 -389.39511 0.04084555 0.045906859 0.039553652 0.037076138 -389.39511 0 797200 -389.39511 -389.39511 -0.011275684 -0.02501891 0.023894248 -0.032702391 -389.39511 0 797300 -389.39511 -389.39511 -0.0009166366 0.0029365892 0.009395749 -0.015082248 -389.39511 0 797400 -389.39511 -389.39511 -9.152899e-05 -9.4226618e-05 -0.00010233873 -7.8021619e-05 -389.39511 0 797500 -389.39511 -389.39511 3.9862882e-07 -5.9319529e-07 3.8408786e-07 1.4049939e-06 -389.39511 0 797547 -389.39511 -389.39511 -3.2421079e-07 8.4419543e-08 -1.1404668e-06 8.3414858e-08 -389.39511 0 Loop time of 0.42141 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394894258 -389.395112294 -389.395112294 Force two-norm initial, final = 0.193181 1.51817e-09 Force max component initial, final = 0.145261 1.35466e-09 Final line search alpha, max atom move = 1 1.35466e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35598 | 0.35598 | 0.35598 | 0.0 | 84.47 Neigh | 0.0040805 | 0.0040805 | 0.0040805 | 0.0 | 0.97 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 3.37 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.16 Other | | 0.04634 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 797547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797547 -389.32265 -389.32265 75.767988 -25.318304 -22.925047 275.54732 -389.32265 0 797600 -389.32452 -389.32452 -7.897061 -12.257953 -14.048785 2.6155548 -389.32452 0 797700 -389.32456 -389.32456 -0.18175692 -0.10884131 -0.28257127 -0.15385818 -389.32456 0 797800 -389.32456 -389.32456 0.031907303 0.12021931 -0.010231018 -0.014266385 -389.32456 0 797900 -389.32456 -389.32456 0.11949747 0.074952647 0.25586039 0.027679381 -389.32456 0 798000 -389.32456 -389.32456 0.00010520013 0.00023261978 -8.9640594e-05 0.00017262119 -389.32456 0 798100 -389.32456 -389.32456 2.1594039e-05 6.9711481e-05 -7.5599395e-05 7.0670032e-05 -389.32456 0 798200 -389.32456 -389.32456 9.6819424e-07 3.5637901e-06 -4.2938794e-06 3.634672e-06 -389.32456 0 798300 -389.32456 -389.32456 -1.4106683e-07 -1.0109377e-07 -1.8769607e-07 -1.3441065e-07 -389.32456 0 798400 -389.32456 -389.32456 1.6971459e-09 7.0399756e-09 -6.2002818e-09 4.2517438e-09 -389.32456 0 798417 -389.32456 -389.32456 -3.2615709e-08 -3.4561989e-08 -3.1103973e-08 -3.2181164e-08 -389.32456 0 Loop time of 0.497613 on 1 procs for 870 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 = -389.322652901 -389.324558235 -389.324558235 Force two-norm initial, final = 0.368499 6.79818e-11 Force max component initial, final = 0.327314 4.10675e-11 Final line search alpha, max atom move = 1 4.10675e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40835 | 0.40835 | 0.40835 | 0.0 | 82.06 Neigh | 0.020366 | 0.020366 | 0.020366 | 0.0 | 4.09 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.48 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.15 Other | | 0.0507 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 798417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798417 -389.22603 -389.22603 224.80993 88.192605 25.2601 560.97708 -389.22603 0 798500 -389.23089 -389.23089 9.4163619 18.813084 0.097471166 9.3385304 -389.23089 0 798600 -389.23093 -389.23093 3.1008953 5.247798 0.45772961 3.5971581 -389.23093 0 798700 -389.23093 -389.23093 1.8583029 0.63235659 4.2301622 0.71238993 -389.23093 0 798800 -389.23095 -389.23095 1.6717337 1.6983578 1.1976011 2.1192421 -389.23095 0 798900 -389.23095 -389.23095 -0.025864747 -0.19983764 0.00030738224 0.12193601 -389.23095 0 798996 -389.23095 -389.23095 -0.0054349593 0.0036707127 -0.018377438 -0.0015981523 -389.23095 0 Loop time of 0.334453 on 1 procs for 579 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 = -389.226026367 -389.230948389 -389.230948389 Force two-norm initial, final = 0.72134 2.71789e-05 Force max component initial, final = 0.666449 2.1839e-05 Final line search alpha, max atom move = 1 2.1839e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26508 | 0.26508 | 0.26508 | 0.0 | 79.26 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 7.21 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 3.63 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.14 Other | | 0.03257 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 798996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798996 -389.11706 -389.11706 353.91277 206.74627 87.577738 767.4143 -389.11706 0 799000 -389.11897 -389.11897 -208.95741 -472.15703 -712.00842 557.29322 -389.11897 0 799100 -389.12515 -389.12515 12.406563 17.055753 18.701114 1.4628215 -389.12515 0 799200 -389.12518 -389.12518 0.33961592 0.39331069 0.13006773 0.49546935 -389.12518 0 799300 -389.12518 -389.12518 -0.53316173 -0.29192136 -0.89099911 -0.41656471 -389.12518 0 799400 -389.12518 -389.12518 -0.30193222 -0.29902128 -0.36054268 -0.24623269 -389.12518 0 799500 -389.12518 -389.12518 -0.0019834325 -0.0021444332 -0.0016962164 -0.002109648 -389.12518 0 799600 -389.12518 -389.12518 -6.5148743e-06 0.0003113271 -0.00047180622 0.0001409345 -389.12518 0 799700 -389.12518 -389.12518 -1.6804401e-09 -4.0415478e-07 3.2604745e-07 7.306601e-08 -389.12518 0 799717 -389.12518 -389.12518 2.0459705e-07 -3.1549858e-07 1.4171928e-06 -4.8790302e-07 -389.12518 0 Loop time of 0.419876 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117057991 -389.125176434 -389.125176434 Force two-norm initial, final = 1.00073 2.19922e-09 Force max component initial, final = 0.912015 1.68504e-09 Final line search alpha, max atom move = 1 1.68504e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3315 | 0.3315 | 0.3315 | 0.0 | 78.95 Neigh | 0.031315 | 0.031315 | 0.031315 | 0.0 | 7.46 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.64 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.14 Other | | 0.04106 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 110 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 : 799717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799717 -389.00606 -389.00606 367.7886 175.34876 81.444788 846.57226 -389.00606 0 799800 -389.0145 -389.0145 2.7373968 27.748464 -13.053012 -6.4832614 -389.0145 0 799900 -389.0146 -389.0146 0.26886218 4.3461357 -0.28943212 -3.2501171 -389.0146 0 800000 -389.0146 -389.0146 -0.58713453 -0.79947573 -0.26755773 -0.69437014 -389.0146 0 800100 -389.0146 -389.0146 0.097610969 0.1494235 0.082298999 0.061110408 -389.0146 0 800200 -389.0146 -389.0146 -0.076761233 -0.025206104 -0.11175788 -0.093319713 -389.0146 0 800300 -389.0146 -389.0146 -0.089859461 -0.071856217 -0.12537628 -0.072345887 -389.0146 0 800400 -389.0146 -389.0146 -0.059750252 -0.059212859 -0.095036384 -0.025001514 -389.0146 0 800440 -389.0146 -389.0146 0.04838396 -0.009729499 0.0072800513 0.14760133 -389.0146 0 Loop time of 0.466861 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 = -389.006061807 -389.014599949 -389.014599949 Force two-norm initial, final = 1.08296 0.00017743 Force max component initial, final = 1.00667 0.0001755 Final line search alpha, max atom move = 1 0.0001755 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36873 | 0.36873 | 0.36873 | 0.0 | 78.98 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 6.74 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.69 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.15 Other | | 0.04864 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 800440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800440 -388.89378 -388.89378 438.3123 305.99213 136.15141 872.79337 -388.89378 0 800500 -388.90339 -388.90339 21.823547 30.312307 17.256919 17.901414 -388.90339 0 800600 -388.9036 -388.9036 -5.9740711 18.541269 -17.804699 -18.658783 -388.9036 0 800700 -388.90361 -388.90361 0.27288629 0.14947664 0.31683645 0.35234579 -388.90361 0 800800 -388.90361 -388.90361 -0.7215492 0.5439814 -0.94072563 -1.7679034 -388.90361 0 800900 -388.90361 -388.90361 0.19804735 0.048374518 0.20644025 0.33932729 -388.90361 0 801000 -388.90361 -388.90361 0.23414128 0.20069207 0.27163344 0.23009834 -388.90361 0 801100 -388.90361 -388.90361 0.0028877002 -0.0047730579 0.011160917 0.0022752415 -388.90361 0 801200 -388.90361 -388.90361 0.0038548374 0.014583197 -0.010371586 0.0073529015 -388.90361 0 801300 -388.90361 -388.90361 -2.8503435e-07 -0.00017097155 0.00013462219 3.5494262e-05 -388.90361 0 801400 -388.90361 -388.90361 -1.6525366e-06 2.3690402e-06 -1.3216368e-06 -6.0050132e-06 -388.90361 0 801500 -388.90361 -388.90361 -3.5750615e-08 -4.6449711e-08 -6.1225343e-09 -5.4679598e-08 -388.90361 0 801600 -388.90361 -388.90361 1.2750209e-08 1.6860562e-08 7.8988057e-09 1.3491259e-08 -388.90361 0 801605 -388.90361 -388.90361 1.8666041e-08 6.8506008e-08 -9.0169325e-08 7.766144e-08 -388.90361 0 Loop time of 0.68886 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 = -388.893777543 -388.903613518 -388.903613518 Force two-norm initial, final = 1.16454 1.64342e-10 Force max component initial, final = 1.03839 1.07339e-10 Final line search alpha, max atom move = 1 1.07339e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55648 | 0.55648 | 0.55648 | 0.0 | 80.78 Neigh | 0.036667 | 0.036667 | 0.036667 | 0.0 | 5.32 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 3.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.14 Other | | 0.07023 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 801605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801605 -388.79105 -388.79105 466.40827 333.41079 163.68419 902.12983 -388.79105 0 801700 -388.80209 -388.80209 -0.7113785 -16.243879 16.000332 -1.8905883 -388.80209 0 801800 -388.80225 -388.80225 -8.3549311 -6.2201307 -8.5679579 -10.276705 -388.80225 0 801900 -388.80226 -388.80226 0.24944834 0.33836842 0.23237216 0.17760445 -388.80226 0 802000 -388.80226 -388.80226 -0.2449004 -0.36875234 -0.15168828 -0.21426056 -388.80226 0 802100 -388.80226 -388.80226 -0.097478234 -0.058440378 -0.077132728 -0.1568616 -388.80226 0 802200 -388.80226 -388.80226 -0.11165809 0.049925508 -0.26055859 -0.12434119 -388.80226 0 802300 -388.80226 -388.80226 -0.14168119 -0.18213846 -0.20807348 -0.034831637 -388.80226 0 802400 -388.80226 -388.80226 0.0072835486 -0.079545614 0.16107403 -0.059677768 -388.80226 0 802500 -388.80226 -388.80226 0.00056941488 0.00055310687 0.00045718107 0.00069795672 -388.80226 0 802600 -388.80226 -388.80226 2.9233042e-07 1.4302965e-06 1.4379098e-06 -1.9912151e-06 -388.80226 0 802700 -388.80226 -388.80226 1.8324178e-09 -4.7178964e-08 -4.4488855e-08 9.7165072e-08 -388.80226 0 802800 -388.80226 -388.80226 -4.5441839e-09 -4.6480879e-09 -4.6684362e-09 -4.3160275e-09 -388.80226 0 802900 -388.80226 -388.80226 2.8523817e-09 3.6031297e-10 2.1732721e-09 6.0235602e-09 -388.80226 0 802964 -388.80226 -388.80226 -1.5064205e-09 -8.1972195e-10 3.5943213e-10 -4.0589717e-09 -388.80226 0 Loop time of 0.778117 on 1 procs for 1359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.791050619 -388.802258046 -388.802258046 Force two-norm initial, final = 1.21051 6.06504e-12 Force max component initial, final = 1.074 4.8325e-12 Final line search alpha, max atom move = 1 4.8325e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62871 | 0.62871 | 0.62871 | 0.0 | 80.80 Neigh | 0.041909 | 0.041909 | 0.041909 | 0.0 | 5.39 Comm | 0.02788 | 0.02788 | 0.02788 | 0.0 | 3.58 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.14 Other | | 0.0783 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802964 -388.78905 -388.78905 6.4031442 -30.451167 -5.3130735 54.973673 -388.78905 0 803000 -388.78913 -388.78913 1.3424089 0.9822201 1.0587049 1.9863017 -388.78913 0 803100 -388.78914 -388.78914 0.004558436 0.21678062 0.21427902 -0.41738433 -388.78914 0 803200 -388.78914 -388.78914 -0.24278524 -0.15289527 -0.45341162 -0.12204882 -388.78914 0 803300 -388.78914 -388.78914 0.043908369 -0.0078791422 -0.00069831716 0.14030257 -388.78914 0 803400 -388.78914 -388.78914 -0.0013690444 -0.0054824173 -0.023357446 0.02473273 -388.78914 0 803500 -388.78914 -388.78914 -7.4228694e-05 0.0014125604 0.00086474414 -0.0024999906 -388.78914 0 803530 -388.78914 -388.78914 -1.6601664e-05 0.0001240532 0.00012135078 -0.00029520897 -388.78914 0 Loop time of 0.318305 on 1 procs for 566 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 = -388.789045278 -388.789139115 -388.789139115 Force two-norm initial, final = 0.0811561 4.14827e-07 Force max component initial, final = 0.0654998 3.51718e-07 Final line search alpha, max atom move = 1 3.51718e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26372 | 0.26372 | 0.26372 | 0.0 | 82.85 Neigh | 0.0097976 | 0.0097976 | 0.0097976 | 0.0 | 3.08 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 3.43 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.15 Other | | 0.0333 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 803530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803530 -388.68944 -388.68944 474.45676 374.29958 171.91832 877.15237 -388.68944 0 803600 -388.70199 -388.70199 -53.65435 -44.850704 -77.951905 -38.160441 -388.70199 0 803700 -388.70241 -388.70241 -4.1603396 -3.5805368 -6.4486452 -2.4518368 -388.70241 0 803800 -388.70246 -388.70246 0.29971803 -4.7656743 -1.0013271 6.6661555 -388.70246 0 803900 -388.70247 -388.70247 -0.66289977 -0.87413965 -0.67818203 -0.43637762 -388.70247 0 804000 -388.70247 -388.70247 -0.064713941 -0.10960753 0.017315988 -0.10185028 -388.70247 0 804100 -388.70247 -388.70247 -0.11304902 -0.12749644 -0.047527081 -0.16412353 -388.70247 0 804200 -388.70247 -388.70247 -0.15463724 -0.12855987 -0.21915557 -0.11619628 -388.70247 0 804300 -388.70247 -388.70247 -0.25202991 -0.14612843 -0.30106921 -0.30889209 -388.70247 0 804400 -388.70247 -388.70247 0.0088036488 0.0087755491 0.0094720237 0.0081633736 -388.70247 0 804500 -388.70247 -388.70247 -2.0257563e-05 -2.097803e-05 -2.6768006e-05 -1.3026654e-05 -388.70247 0 804544 -388.70247 -388.70247 4.5621025e-06 -2.7149534e-06 -5.5979203e-06 2.1999181e-05 -388.70247 0 Loop time of 0.590014 on 1 procs for 1014 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689444403 -388.702467912 -388.702467912 Force two-norm initial, final = 1.19866 3.24796e-08 Force max component initial, final = 1.04514 2.62119e-08 Final line search alpha, max atom move = 1 2.62119e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46622 | 0.46622 | 0.46622 | 0.0 | 79.02 Neigh | 0.043694 | 0.043694 | 0.043694 | 0.0 | 7.41 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 3.62 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.14 Other | | 0.05773 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804544 -388.62789 -388.62789 447.68877 408.02737 211.07193 723.96703 -388.62789 0 804600 -388.64158 -388.64158 -26.453037 123.69443 -122.87801 -80.175527 -388.64158 0 804700 -388.6445 -388.6445 43.797578 21.532586 26.831319 83.028829 -388.6445 0 804800 -388.64463 -388.64463 -1.2860327 -2.5379873 -0.41488651 -0.90522441 -388.64463 0 804900 -388.64464 -388.64464 0.11850221 1.4141032 0.43181436 -1.4904109 -388.64464 0 805000 -388.64464 -388.64464 0.28546132 0.47403726 0.15020281 0.23214388 -388.64464 0 805100 -388.64464 -388.64464 0.23792277 -0.00081828086 0.19504089 0.51954571 -388.64464 0 805200 -388.64464 -388.64464 0.33544898 0.46792211 0.49458672 0.043838114 -388.64464 0 805300 -388.64464 -388.64464 0.13821542 0.093126525 0.21133069 0.11018904 -388.64464 0 805400 -388.64464 -388.64464 0.012945153 0.014471984 0.012759162 0.011604314 -388.64464 0 805418 -388.64464 -388.64464 0.014098574 0.0060936957 0.026828784 0.0093732426 -388.64464 0 Loop time of 0.531027 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627888217 -388.644637666 -388.644637666 Force two-norm initial, final = 1.05875 7.1617e-05 Force max component initial, final = 0.863523 3.20625e-05 Final line search alpha, max atom move = 1 3.20625e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40229 | 0.40229 | 0.40229 | 0.0 | 75.76 Neigh | 0.057694 | 0.057694 | 0.057694 | 0.0 | 10.86 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 3.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.14 Other | | 0.05003 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 199 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805418 -388.60414 -388.60414 284.33799 343.88102 104.99492 404.13803 -388.60414 0 805500 -388.61599 -388.61599 -25.660621 -84.179574 -24.36107 31.558781 -388.61599 0 805600 -388.61678 -388.61678 -4.7221884 -6.417564 3.1990712 -10.948072 -388.61678 0 805700 -388.61683 -388.61683 9.8693504 14.515557 9.5178218 5.5746721 -388.61683 0 805800 -388.61684 -388.61684 0.30594885 0.5509695 1.2521565 -0.88527947 -388.61684 0 805900 -388.61684 -388.61684 0.089490918 0.16453187 0.0082572273 0.095683657 -388.61684 0 806000 -388.61684 -388.61684 0.33261237 0.59896183 -0.15455232 0.5534276 -388.61684 0 806100 -388.61684 -388.61684 0.066562411 0.11182014 -0.016890438 0.10475753 -388.61684 0 806200 -388.61684 -388.61684 0.010859544 0.01111166 0.016933403 0.004533568 -388.61684 0 806300 -388.61684 -388.61684 0.006280871 0.0069518274 0.0059765028 0.0059142827 -388.61684 0 806400 -388.61684 -388.61684 1.1388014e-05 1.6756946e-06 1.2631503e-05 1.9856845e-05 -388.61684 0 806500 -388.61684 -388.61684 -4.0887087e-06 -4.4047498e-06 -4.1754131e-06 -3.6859633e-06 -388.61684 0 806600 -388.61684 -388.61684 -1.8272258e-08 -1.5933306e-08 -1.4584241e-08 -2.4299227e-08 -388.61684 0 806700 -388.61684 -388.61684 6.4749401e-10 5.3418382e-09 -3.8107365e-09 4.1138034e-10 -388.61684 0 806710 -388.61684 -388.61684 3.6493973e-09 -1.4659588e-09 2.7131078e-09 9.7010428e-09 -388.61684 0 Loop time of 0.758289 on 1 procs for 1292 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604136767 -388.616840688 -388.616840688 Force two-norm initial, final = 0.674499 1.22582e-11 Force max component initial, final = 0.482889 1.15885e-11 Final line search alpha, max atom move = 1 1.15885e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60359 | 0.60359 | 0.60359 | 0.0 | 79.60 Neigh | 0.05081 | 0.05081 | 0.05081 | 0.0 | 6.70 Comm | 0.027366 | 0.027366 | 0.027366 | 0.0 | 3.61 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.15 Other | | 0.07521 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 177 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806710 -388.60476 -388.60476 426.9406 471.12934 147.61049 662.08196 -388.60476 0 806800 -388.62291 -388.62291 31.461369 -65.61019 14.492591 145.5017 -388.62291 0 806900 -388.6241 -388.6241 2.0223654 -7.3708436 21.05587 -7.6179304 -388.6241 0 807000 -388.62415 -388.62415 -4.0737872 -9.5352805 -2.9835914 0.29751017 -388.62415 0 807100 -388.62416 -388.62416 -0.32235075 -1.9283206 0.55595629 0.40531207 -388.62416 0 807200 -388.62416 -388.62416 -0.055676987 -0.071869709 -0.039594154 -0.055567098 -388.62416 0 807300 -388.62416 -388.62416 -0.030033538 -0.050930689 -0.0080623918 -0.031107535 -388.62416 0 807400 -388.62416 -388.62416 -0.013442168 -0.012835558 -0.0032498088 -0.024241139 -388.62416 0 807500 -388.62416 -388.62416 -0.00014778038 0.00053156307 8.1988307e-05 -0.0010568925 -388.62416 0 807600 -388.62416 -388.62416 5.4417719e-05 0.00030017214 4.6502938e-05 -0.00018342192 -388.62416 0 807700 -388.62416 -388.62416 1.5420572e-05 1.7070241e-05 1.6005888e-05 1.3185587e-05 -388.62416 0 807800 -388.62416 -388.62416 -9.1323357e-10 2.5537751e-09 -5.8532135e-08 5.3238659e-08 -388.62416 0 807900 -388.62416 -388.62416 -4.768787e-09 -6.9841411e-09 1.3149874e-08 -2.0472094e-08 -388.62416 0 807907 -388.62416 -388.62416 9.8299063e-09 2.0599026e-08 -4.2373348e-11 8.9330665e-09 -388.62416 0 Loop time of 0.72567 on 1 procs for 1197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604755616 -388.62416398 -388.62416398 Force two-norm initial, final = 1.00582 2.90221e-11 Force max component initial, final = 0.792439 2.47016e-11 Final line search alpha, max atom move = 1 2.47016e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57687 | 0.57687 | 0.57687 | 0.0 | 79.49 Neigh | 0.047082 | 0.047082 | 0.047082 | 0.0 | 6.49 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 3.67 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.14 Other | | 0.07384 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807907 -388.64568 -388.64568 232.96694 287.0585 70.369001 341.47333 -388.64568 0 808000 -388.64797 -388.64797 -10.810643 -7.5545903 -11.280823 -13.596515 -388.64797 0 808100 -388.64802 -388.64802 3.8458983 1.9683832 9.0691367 0.50017504 -388.64802 0 808200 -388.64802 -388.64802 0.2109857 0.15028363 -0.18201901 0.66469248 -388.64802 0 808300 -388.64802 -388.64802 0.22599604 0.54249725 -0.3759194 0.51141026 -388.64802 0 808400 -388.64802 -388.64802 -0.12954057 -0.4875148 0.087050535 0.011842553 -388.64802 0 808500 -388.64802 -388.64802 -0.0474335 -0.010402504 -0.054521244 -0.077376752 -388.64802 0 808600 -388.64802 -388.64802 -3.2919861e-05 -0.016976607 0.02713913 -0.010261282 -388.64802 0 808700 -388.64802 -388.64802 -5.1473445e-05 -7.0648958e-05 -4.2577182e-05 -4.1194197e-05 -388.64802 0 808793 -388.64802 -388.64802 1.2180699e-06 4.3149733e-06 -3.159001e-06 2.4982374e-06 -388.64802 0 Loop time of 0.527395 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645680425 -388.648021698 -388.648021698 Force two-norm initial, final = 0.549996 9.35451e-09 Force max component initial, final = 0.409658 5.1784e-09 Final line search alpha, max atom move = 1 5.1784e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42027 | 0.42027 | 0.42027 | 0.0 | 79.69 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 6.44 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 3.62 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.15 Other | | 0.05311 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 112 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 : 808793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808793 -388.66388 -388.66388 140.95848 165.29651 48.365559 209.21338 -388.66388 0 808800 -388.66429 -388.66429 -18.854888 -14.688579 -16.985124 -24.89096 -388.66429 0 808900 -388.66464 -388.66464 -1.4173697 -1.2011375 -1.6276557 -1.4233159 -388.66464 0 809000 -388.66465 -388.66465 0.0212368 0.079162394 0.10702461 -0.1224766 -388.66465 0 809100 -388.66465 -388.66465 0.13676876 0.03816203 0.19079478 0.18134946 -388.66465 0 809200 -388.66465 -388.66465 2.8641766e-05 -0.0012400329 0.0027530782 -0.0014271199 -388.66465 0 809300 -388.66465 -388.66465 1.2719881e-05 3.251469e-05 8.9307551e-06 -3.2858014e-06 -388.66465 0 809400 -388.66465 -388.66465 1.4422633e-08 1.9839324e-08 9.6695642e-09 1.375901e-08 -388.66465 0 809411 -388.66465 -388.66465 -1.8627988e-08 -1.6735656e-08 -2.3704147e-08 -1.5444163e-08 -388.66465 0 Loop time of 0.354503 on 1 procs for 618 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663876817 -388.664654702 -388.664654702 Force two-norm initial, final = 0.33015 6.25456e-11 Force max component initial, final = 0.251136 2.84648e-11 Final line search alpha, max atom move = 1 2.84648e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29323 | 0.29323 | 0.29323 | 0.0 | 82.72 Neigh | 0.010614 | 0.010614 | 0.010614 | 0.0 | 2.99 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 3.50 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.15 Other | | 0.03757 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 809411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809411 -388.67036 -388.67036 51.081338 60.410683 17.791095 75.042236 -388.67036 0 809500 -388.67045 -388.67045 3.2522754 5.8681692 0.83526793 3.0533891 -388.67045 0 809600 -388.67045 -388.67045 -4.5477072e-05 0.003094187 0.00069121159 -0.0039218298 -388.67045 0 809700 -388.67045 -388.67045 0.00075345041 0.0013423373 0.0018793711 -0.00096135721 -388.67045 0 809800 -388.67045 -388.67045 -0.0031841551 -0.0035807341 -0.0033942242 -0.0025775071 -388.67045 0 809900 -388.67045 -388.67045 -2.419965e-06 4.9724503e-05 -4.1499546e-05 -1.5484852e-05 -388.67045 0 809995 -388.67045 -388.67045 1.4322662e-08 1.6510172e-08 3.2571715e-08 -6.1139012e-09 -388.67045 0 Loop time of 0.341462 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670359118 -388.670454512 -388.670454512 Force two-norm initial, final = 0.119334 4.96422e-11 Force max component initial, final = 0.0901093 3.91166e-11 Final line search alpha, max atom move = 1 3.91166e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28155 | 0.28155 | 0.28155 | 0.0 | 82.45 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 3.36 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 3.49 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.15 Other | | 0.03591 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809995 -388.66384 -388.66384 -55.399165 -66.165079 -19.162166 -80.87025 -388.66384 0 810000 -388.6639 -388.6639 -17.110787 33.54615 -57.183562 -27.69495 -388.6639 0 810100 -388.66396 -388.66396 1.0550581 -0.92295817 1.1587889 2.9293434 -388.66396 0 810200 -388.66396 -388.66396 0.18806137 0.43502703 -0.075663728 0.20482081 -388.66396 0 810295 -388.66396 -388.66396 -0.027183013 -0.028977087 -0.032586996 -0.019984955 -388.66396 0 Loop time of 0.172695 on 1 procs for 300 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663843318 -388.663957534 -388.663957534 Force two-norm initial, final = 0.12938 6.07039e-05 Force max component initial, final = 0.0971187 3.91287e-05 Final line search alpha, max atom move = 1 3.91287e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1413 | 0.1413 | 0.1413 | 0.0 | 81.82 Neigh | 0.0071707 | 0.0071707 | 0.0071707 | 0.0 | 4.15 Comm | 0.0060759 | 0.0060759 | 0.0060759 | 0.0 | 3.52 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.14 Other | | 0.01786 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 810295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810295 -388.64602 -388.64602 -138.36517 -165.81721 -46.991328 -202.28698 -388.64602 0 810300 -388.64639 -388.64639 -62.343897 72.117267 -168.2834 -90.86556 -388.64639 0 810400 -388.64679 -388.64679 2.6769573 1.5483702 10.800676 -4.3181743 -388.64679 0 810500 -388.6468 -388.6468 0.3597648 0.35588298 0.33753751 0.3858739 -388.6468 0 810600 -388.6468 -388.6468 -0.0022020181 0.053312484 -0.02337935 -0.036539188 -388.6468 0 810700 -388.6468 -388.6468 0.024351078 0.025931254 0.023671838 0.023450143 -388.6468 0 810800 -388.6468 -388.6468 0.00066185283 0.00057252707 0.0022886618 -0.00087563039 -388.6468 0 810900 -388.6468 -388.6468 3.3660974e-05 4.0496779e-05 2.6696126e-05 3.3790018e-05 -388.6468 0 811000 -388.6468 -388.6468 -7.7470088e-08 -9.8566919e-08 -2.9825624e-08 -1.0401772e-07 -388.6468 0 811029 -388.6468 -388.6468 -9.7884089e-07 -1.4955661e-06 -5.439786e-07 -8.9697797e-07 -388.6468 0 Loop time of 0.417044 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646021205 -388.646796867 -388.646796867 Force two-norm initial, final = 0.323637 2.26735e-09 Force max component initial, final = 0.242899 1.79544e-09 Final line search alpha, max atom move = 1 1.79544e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33626 | 0.33626 | 0.33626 | 0.0 | 80.63 Neigh | 0.024225 | 0.024225 | 0.024225 | 0.0 | 5.81 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 3.53 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.14 Other | | 0.04113 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 82 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 : 811029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811029 -388.62065 -388.62065 -201.33628 -236.63289 -68.406152 -298.9698 -388.62065 0 811100 -388.62265 -388.62265 -8.9502981 -26.862235 12.051313 -12.039972 -388.62265 0 811200 -388.62276 -388.62276 0.52848638 0.4953939 0.71126809 0.37879715 -388.62276 0 811300 -388.62276 -388.62276 -0.11665804 -0.44142632 0.38198544 -0.29053324 -388.62276 0 811400 -388.62276 -388.62276 -0.00081879741 -0.00083713345 8.6405733e-05 -0.0017056645 -388.62276 0 811500 -388.62276 -388.62276 -5.1854703e-05 0.00013671747 -0.0012655633 0.00097328173 -388.62276 0 811600 -388.62276 -388.62276 -1.1564517e-07 -2.4078277e-06 1.230652e-06 8.3024019e-07 -388.62276 0 811700 -388.62276 -388.62276 -4.5253036e-08 1.0731558e-07 -1.6398458e-07 -7.9090107e-08 -388.62276 0 811800 -388.62276 -388.62276 2.402753e-08 -9.7349118e-10 9.4081805e-09 6.3647901e-08 -388.62276 0 811900 -388.62276 -388.62276 -2.1660319e-09 -1.2046549e-08 1.1868179e-08 -6.3197254e-09 -388.62276 0 811971 -388.62276 -388.62276 1.6291397e-09 2.341963e-09 -1.1050401e-09 3.6504961e-09 -388.62276 0 Loop time of 0.539102 on 1 procs for 942 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620649105 -388.622762102 -388.622762102 Force two-norm initial, final = 0.471977 6.75757e-12 Force max component initial, final = 0.358869 4.38117e-12 Final line search alpha, max atom move = 1 4.38117e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44297 | 0.44297 | 0.44297 | 0.0 | 82.17 Neigh | 0.021715 | 0.021715 | 0.021715 | 0.0 | 4.03 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 3.45 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.15 Other | | 0.05486 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811971 -388.59941 -388.59941 -414.90628 -545.45113 -169.24756 -530.02016 -388.59941 0 812000 -388.60749 -388.60749 10.388877 -12.330591 64.079525 -20.582305 -388.60749 0 812100 -388.61255 -388.61255 9.835661 102.38523 -82.791636 9.9133901 -388.61255 0 812200 -388.61474 -388.61474 2.0400462 -7.1777056 -4.8755729 18.173417 -388.61474 0 812300 -388.61484 -388.61484 1.1227371 3.68498 -2.1122304 1.7954616 -388.61484 0 812400 -388.61486 -388.61486 -0.37260491 -0.35687178 -0.27039898 -0.49054396 -388.61486 0 812500 -388.61487 -388.61487 -0.001736614 0.12946113 -0.010961521 -0.12370946 -388.61487 0 812600 -388.61487 -388.61487 0.0051290158 0.008600196 0.021677832 -0.014890981 -388.61487 0 812700 -388.61487 -388.61487 0.0077566003 0.050118759 0.011100678 -0.037949637 -388.61487 0 812800 -388.61487 -388.61487 -0.026147902 0.00023653127 0.047508818 -0.12618906 -388.61487 0 812900 -388.61487 -388.61487 -0.0065421053 -0.0075808566 0.016011092 -0.028056551 -388.61487 0 813000 -388.61487 -388.61487 -0.0018842189 0.013253795 -0.0030173746 -0.015889077 -388.61487 0 813082 -388.61487 -388.61487 -4.9830079e-07 1.2751832e-06 -4.2720026e-07 -2.3428853e-06 -388.61487 0 Loop time of 0.713277 on 1 procs for 1111 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 = -388.599408207 -388.614865671 -388.614865671 Force two-norm initial, final = 0.946353 1.0921e-07 Force max component initial, final = 0.654323 2.214e-08 Final line search alpha, max atom move = 1 2.214e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55011 | 0.55011 | 0.55011 | 0.0 | 77.12 Neigh | 0.066185 | 0.066185 | 0.066185 | 0.0 | 9.28 Comm | 0.026473 | 0.026473 | 0.026473 | 0.0 | 3.71 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.14 Other | | 0.06934 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 217 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813082 -388.63475 -388.63475 -405.71808 -377.33931 -140.5815 -699.23343 -388.63475 0 813100 -388.64433 -388.64433 -35.50731 82.356607 -136.61946 -52.259074 -388.64433 0 813200 -388.64964 -388.64964 -3.2282365 35.700605 -5.8727697 -39.512545 -388.64964 0 813300 -388.64993 -388.64993 -4.8256581 -7.0260504 -7.6043062 0.1533823 -388.64993 0 813400 -388.64996 -388.64996 -2.3263674 -2.1309852 -2.1050155 -2.7431015 -388.64996 0 813500 -388.64996 -388.64996 1.0095998 2.3933979 0.013267896 0.62213344 -388.64996 0 813600 -388.64996 -388.64996 0.11723621 0.20165595 -0.033133241 0.18318591 -388.64996 0 813700 -388.64996 -388.64996 0.089789296 0.02360411 0.20831895 0.037444832 -388.64996 0 813800 -388.64996 -388.64996 -0.022171627 -0.024809088 -0.016097223 -0.02560857 -388.64996 0 813900 -388.64996 -388.64996 -0.0046091436 -0.0065870316 -0.0031017709 -0.0041386282 -388.64996 0 814000 -388.64996 -388.64996 -0.00013396836 -0.0003027778 5.5241561e-06 -0.00010465143 -388.64996 0 814100 -388.64996 -388.64996 -1.1528261e-06 -7.3277598e-06 1.0518857e-05 -6.6495753e-06 -388.64996 0 814200 -388.64996 -388.64996 1.8284791e-07 -1.2047843e-07 1.4089641e-10 6.6888125e-07 -388.64996 0 814273 -388.64996 -388.64996 4.3599701e-09 8.5086484e-09 1.6618248e-08 -1.2046986e-08 -388.64996 0 Loop time of 0.704367 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63475482 -388.64996267 -388.64996267 Force two-norm initial, final = 0.98579 2.8764e-11 Force max component initial, final = 0.836349 1.98465e-11 Final line search alpha, max atom move = 1 1.98465e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5606 | 0.5606 | 0.5606 | 0.0 | 79.59 Neigh | 0.047266 | 0.047266 | 0.047266 | 0.0 | 6.71 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 3.60 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.14 Other | | 0.06993 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14249 ave 14249 max 14249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14249 Ave neighs/atom = 122.836 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814273 -388.69587 -388.69587 -453.94952 -398.39195 -177.64352 -785.81308 -388.69587 0 814300 -388.70798 -388.70798 -28.819302 -17.677689 -33.423827 -35.356391 -388.70798 0 814400 -388.71035 -388.71035 -3.8645035 11.155893 -10.749804 -11.999599 -388.71035 0 814500 -388.71045 -388.71045 3.4013012 3.5293358 3.2819335 3.3926342 -388.71045 0 814600 -388.71046 -388.71046 -1.2203575 -1.0146783 -1.9959202 -0.65047405 -388.71046 0 814700 -388.71047 -388.71047 0.17488776 0.33618284 -0.7817539 0.97023433 -388.71047 0 814800 -388.71047 -388.71047 0.41101112 0.20915268 0.53284388 0.4910368 -388.71047 0 814900 -388.71047 -388.71047 0.31292376 0.2624022 0.36895496 0.30741411 -388.71047 0 815000 -388.71047 -388.71047 -0.0060972749 -0.026477165 0.015667623 -0.0074822829 -388.71047 0 815100 -388.71047 -388.71047 -0.1008063 0.075740321 -0.19939788 -0.17876133 -388.71047 0 815200 -388.71047 -388.71047 -0.0017072052 -0.0018193923 0.0016577287 -0.0049599518 -388.71047 0 815300 -388.71047 -388.71047 -6.6266234e-05 -6.397675e-05 -0.00023253521 9.7713253e-05 -388.71047 0 815400 -388.71047 -388.71047 -5.89891e-07 -6.4140922e-07 -6.2584742e-07 -5.0241635e-07 -388.71047 0 815500 -388.71047 -388.71047 -2.1626995e-09 -1.9944213e-09 -3.0264079e-09 -1.4672694e-09 -388.71047 0 815530 -388.71047 -388.71047 -1.7351692e-08 -1.0957503e-08 -2.720583e-08 -1.3891743e-08 -388.71047 0 Loop time of 0.777322 on 1 procs for 1257 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69586859 -388.710467049 -388.710467049 Force two-norm initial, final = 1.10034 3.87549e-11 Force max component initial, final = 0.938627 3.24527e-11 Final line search alpha, max atom move = 1 3.24527e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62419 | 0.62419 | 0.62419 | 0.0 | 80.30 Neigh | 0.04443 | 0.04443 | 0.04443 | 0.0 | 5.72 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 3.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.15 Other | | 0.07958 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815530 -388.7853 -388.7853 -385.13942 -343.8604 -195.66923 -615.88864 -388.7853 0 815600 -388.79655 -388.79655 -36.501435 -59.204786 -13.326502 -36.973018 -388.79655 0 815700 -388.79693 -388.79693 -1.4438706 10.353427 -14.002595 -0.68244452 -388.79693 0 815800 -388.79695 -388.79695 -0.37443434 -0.10342408 0.082833119 -1.1027121 -388.79695 0 815900 -388.79695 -388.79695 0.042915809 0.020828406 0.057517771 0.050401249 -388.79695 0 816000 -388.79695 -388.79695 -0.059124318 -0.068875811 -0.064959964 -0.04353718 -388.79695 0 816100 -388.79695 -388.79695 -0.0043001849 -0.021406966 -0.023222457 0.031728869 -388.79695 0 816172 -388.79695 -388.79695 0.04338654 0.03751701 0.036474476 0.056168134 -388.79695 0 Loop time of 0.390536 on 1 procs for 642 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 = -388.785297349 -388.796949805 -388.796949805 Force two-norm initial, final = 0.908661 0.000100978 Force max component initial, final = 0.734709 6.70039e-05 Final line search alpha, max atom move = 1 6.70039e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30972 | 0.30972 | 0.30972 | 0.0 | 79.31 Neigh | 0.026858 | 0.026858 | 0.026858 | 0.0 | 6.88 Comm | 0.014123 | 0.014123 | 0.014123 | 0.0 | 3.62 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.03913 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 86 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 : 816172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816172 -388.88951 -388.88951 -297.61904 -204.05347 -143.3787 -545.42496 -388.88951 0 816200 -388.89902 -388.89902 -64.570447 -56.777165 -86.666258 -50.26792 -388.89902 0 816300 -388.90062 -388.90062 -44.841815 0.22179519 -70.212198 -64.535042 -388.90062 0 816400 -388.90075 -388.90075 -0.44585035 3.692292 -8.2574345 3.2275915 -388.90075 0 816500 -388.90075 -388.90075 0.45015318 0.26972144 0.86822432 0.21251378 -388.90075 0 816600 -388.90075 -388.90075 -0.0057724605 -0.039429432 -0.0038693739 0.025981425 -388.90075 0 816700 -388.90076 -388.90076 -0.0047662027 -0.0057914784 -0.015132004 0.0066248745 -388.90076 0 816800 -388.90076 -388.90076 -0.057386567 -0.055377341 -0.071513717 -0.045268644 -388.90076 0 816900 -388.90076 -388.90076 0.0038485906 0.0060265784 0.012516209 -0.0069970157 -388.90076 0 817000 -388.90076 -388.90076 0.0010054132 -0.0071911434 0.0081380343 0.0020693486 -388.90076 0 817053 -388.90076 -388.90076 0.0012384206 0.0043563808 0.01063668 -0.011277799 -388.90076 0 Loop time of 0.521346 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 = -388.889508619 -388.900755023 -388.900755023 Force two-norm initial, final = 0.760257 1.94969e-05 Force max component initial, final = 0.649989 1.34428e-05 Final line search alpha, max atom move = 1 1.34428e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41252 | 0.41252 | 0.41252 | 0.0 | 79.13 Neigh | 0.038263 | 0.038263 | 0.038263 | 0.0 | 7.34 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 3.62 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.14 Other | | 0.05081 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 817053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817053 -389.01223 -389.01223 -441.91 -299.88953 -145.21328 -880.62721 -389.01223 0 817100 -389.02512 -389.02512 14.156289 25.804455 0.15351385 16.510899 -389.02512 0 817200 -389.02616 -389.02616 3.5596189 24.383452 -20.690139 6.9855436 -389.02616 0 817300 -389.02621 -389.02621 0.83474687 -0.26622078 0.51501566 2.2554457 -389.02621 0 817400 -389.02621 -389.02621 -0.034482382 -0.21275559 0.0042964252 0.10501201 -389.02621 0 817500 -389.02621 -389.02621 -0.17874855 -0.48045821 -0.18655399 0.13076654 -389.02621 0 817600 -389.02621 -389.02621 -0.11574089 0.027582214 -0.30538193 -0.069422955 -389.02621 0 817700 -389.02621 -389.02621 -0.074752391 -0.14423598 0.036432531 -0.11645372 -389.02621 0 817800 -389.02621 -389.02621 0.10017791 0.096993606 0.040099253 0.16344087 -389.02621 0 817900 -389.02621 -389.02621 -0.0017543018 0.0099522671 -0.012719806 -0.0024953665 -389.02621 0 818000 -389.02621 -389.02621 -0.0045673639 -0.0035454939 -0.0055348465 -0.0046217514 -389.02621 0 818100 -389.02621 -389.02621 -0.00018055129 -0.00015134101 -0.0002191252 -0.00017118765 -389.02621 0 818200 -389.02621 -389.02621 1.6493399e-07 -1.1142603e-06 1.158097e-06 4.5096524e-07 -389.02621 0 818288 -389.02621 -389.02621 3.3275901e-09 3.0048638e-09 3.4512896e-09 3.5266167e-09 -389.02621 0 Loop time of 0.71496 on 1 procs for 1235 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012233391 -389.026210435 -389.026210435 Force two-norm initial, final = 1.16303 8.02026e-12 Force max component initial, final = 1.04839 4.19932e-12 Final line search alpha, max atom move = 1 4.19932e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58593 | 0.58593 | 0.58593 | 0.0 | 81.95 Neigh | 0.031395 | 0.031395 | 0.031395 | 0.0 | 4.39 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 3.43 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.14 Other | | 0.0719 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818288 -389.15092 -389.15092 -351.12172 -178.36335 -96.159361 -778.84244 -389.15092 0 818300 -389.15899 -389.15899 -42.535356 27.328027 -91.542195 -63.391899 -389.15899 0 818400 -389.16097 -389.16097 5.5522451 6.3531253 5.1660569 5.1375531 -389.16097 0 818500 -389.16104 -389.16104 -0.039478516 -0.35563479 0.17221499 0.064984259 -389.16104 0 818600 -389.16104 -389.16104 0.10642926 -0.16548472 -0.064438014 0.5492105 -389.16104 0 818700 -389.16104 -389.16104 0.042080998 0.073203195 -0.036981247 0.090021045 -389.16104 0 818800 -389.16104 -389.16104 0.0038409276 0.095117056 -0.050033922 -0.033560352 -389.16104 0 818900 -389.16104 -389.16104 -0.049100565 -0.019703123 -0.16109112 0.033492551 -389.16104 0 819000 -389.16104 -389.16104 0.00026674038 0.00045560289 5.673647e-05 0.00028788178 -389.16104 0 819100 -389.16104 -389.16104 4.4969807e-05 -8.2146344e-05 0.00016274257 5.4313198e-05 -389.16104 0 819200 -389.16104 -389.16104 -3.3766448e-08 5.2478594e-07 -2.4773835e-07 -3.7834693e-07 -389.16104 0 819300 -389.16104 -389.16104 -8.7196139e-09 -9.2921466e-09 -1.0014694e-08 -6.8520015e-09 -389.16104 0 819319 -389.16104 -389.16104 6.4105762e-09 -1.0060177e-08 -9.7734773e-09 3.9065383e-08 -389.16104 0 Loop time of 0.588098 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15092347 -389.161037518 -389.161037518 Force two-norm initial, final = 1.00526 4.99421e-11 Force max component initial, final = 0.926293 4.64684e-11 Final line search alpha, max atom move = 1 4.64684e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49011 | 0.49011 | 0.49011 | 0.0 | 83.34 Neigh | 0.019992 | 0.019992 | 0.019992 | 0.0 | 3.40 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 3.33 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.14 Other | | 0.05744 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 819319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819319 -389.28776 -389.28776 -280.86738 -109.26128 -70.092428 -663.24844 -389.28776 0 819400 -389.29545 -389.29545 -2.2873038 22.917874 -19.182084 -10.597701 -389.29545 0 819500 -389.29553 -389.29553 -0.52623162 -1.4789014 3.8894218 -3.9892152 -389.29553 0 819600 -389.29553 -389.29553 -0.049551494 0.26988265 -0.82857225 0.41003512 -389.29553 0 819700 -389.29553 -389.29553 -0.21719497 -0.26022358 -0.34608916 -0.045272182 -389.29553 0 819800 -389.29553 -389.29553 -0.010896548 -0.012272785 -0.007783963 -0.012632896 -389.29553 0 819876 -389.29553 -389.29553 0.0044249319 0.0049048768 0.0039579187 0.0044120002 -389.29553 0 Loop time of 0.327471 on 1 procs for 557 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287764972 -389.295533005 -389.295533005 Force two-norm initial, final = 0.853595 9.53179e-06 Force max component initial, final = 0.788275 5.82534e-06 Final line search alpha, max atom move = 1 5.82534e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26022 | 0.26022 | 0.26022 | 0.0 | 79.46 Neigh | 0.024376 | 0.024376 | 0.024376 | 0.0 | 7.44 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 3.52 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03086 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 819876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819876 -389.4131 -389.4131 -172.01326 20.622188 -12.183126 -524.47885 -389.4131 0 819900 -389.41791 -389.41791 -43.040274 -18.984714 -51.329753 -58.806354 -389.41791 0 820000 -389.4184 -389.4184 -4.0432491 -2.6014973 -3.6066053 -5.9216448 -389.4184 0 820100 -389.41842 -389.41842 0.34317729 0.31920914 0.42871296 0.28160978 -389.41842 0 820200 -389.41842 -389.41842 0.41424098 0.50892037 0.39776205 0.33604053 -389.41842 0 820300 -389.41842 -389.41842 -0.11499451 -0.05097548 -0.18289184 -0.11111621 -389.41842 0 820343 -389.41842 -389.41842 -0.00078774422 -0.012836191 -0.0080303706 0.018503329 -389.41842 0 Loop time of 0.289397 on 1 procs for 467 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 = -389.413104517 -389.418416024 -389.418416024 Force two-norm initial, final = 0.670033 3.02022e-05 Force max component initial, final = 0.623032 2.19865e-05 Final line search alpha, max atom move = 1 2.19865e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22607 | 0.22607 | 0.22607 | 0.0 | 78.12 Neigh | 0.025104 | 0.025104 | 0.025104 | 0.0 | 8.67 Comm | 0.010368 | 0.010368 | 0.010368 | 0.0 | 3.58 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.13 Other | | 0.02737 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 820343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820343 -389.51598 -389.51598 -84.781778 102.89405 30.087713 -387.3271 -389.51598 0 820400 -389.51872 -389.51872 -6.7418775 -12.820359 -10.579307 3.1740328 -389.51872 0 820500 -389.51877 -389.51877 0.75166676 1.6310103 0.33781977 0.28617026 -389.51877 0 820600 -389.51877 -389.51877 1.1339554 2.6587897 -0.59433698 1.3374135 -389.51877 0 820700 -389.51877 -389.51877 1.0079007 -1.3484967 3.5684024 0.80379647 -389.51877 0 820800 -389.51877 -389.51877 0.0019104087 -0.0057924082 0.0031246799 0.0083989544 -389.51877 0 820900 -389.51877 -389.51877 0.00029588989 -0.0077167878 -0.0047630747 0.013367532 -389.51877 0 820999 -389.51877 -389.51877 -0.00019713442 -0.00032568785 -0.00039479347 0.00012907806 -389.51877 0 Loop time of 0.38428 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515975132 -389.518770965 -389.518770965 Force two-norm initial, final = 0.511355 6.88229e-07 Force max component initial, final = 0.459961 4.68764e-07 Final line search alpha, max atom move = 1 4.68764e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31533 | 0.31533 | 0.31533 | 0.0 | 82.06 Neigh | 0.0176 | 0.0176 | 0.0176 | 0.0 | 4.58 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.15 Other | | 0.03762 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 820999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820999 -389.58696 -389.58696 -101.0627 49.163413 39.90868 -392.26019 -389.58696 0 821000 -389.58707 -389.58707 130.40044 179.81243 173.15722 38.231664 -389.58707 0 821100 -389.58875 -389.58875 2.634086 0.69576013 5.4832814 1.7232166 -389.58875 0 821200 -389.58877 -389.58877 0.30701045 0.39956939 0.1755403 0.34592167 -389.58877 0 821300 -389.58877 -389.58877 -0.10509424 -0.027579259 -0.1974116 -0.09029187 -389.58877 0 821400 -389.58877 -389.58877 0.0029992042 -0.0096915408 -0.013082255 0.031771408 -389.58877 0 821499 -389.58877 -389.58877 1.0019832e-05 -1.5044838e-06 3.2920276e-05 -1.356296e-06 -389.58877 0 Loop time of 0.325494 on 1 procs for 500 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 = -389.586960381 -389.588768812 -389.588768812 Force two-norm initial, final = 0.4884 2.67922e-07 Force max component initial, final = 0.465757 7.03105e-08 Final line search alpha, max atom move = 1 7.03105e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25232 | 0.25232 | 0.25232 | 0.0 | 77.52 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 8.99 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 3.67 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.14 Other | | 0.03143 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 821499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821499 -389.62645 -389.62645 -49.184585 -7.4170011 57.482838 -197.61959 -389.62645 0 821500 -389.62648 -389.62648 65.416458 78.258104 97.520329 20.470941 -389.62648 0 821600 -389.62685 -389.62685 0.91289114 1.0255655 0.87590939 0.83719852 -389.62685 0 821700 -389.62685 -389.62685 -0.21551313 0.24724152 -0.6300555 -0.2637254 -389.62685 0 821800 -389.62685 -389.62685 -0.04534099 0.026593211 -0.09148345 -0.071132732 -389.62685 0 821865 -389.62685 -389.62685 -0.0065731542 0.034889038 0.0089794574 -0.063587958 -389.62685 0 Loop time of 0.219739 on 1 procs for 366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626448071 -389.626847488 -389.626847488 Force two-norm initial, final = 0.250325 9.6533e-05 Force max component initial, final = 0.234613 7.55034e-05 Final line search alpha, max atom move = 1 7.55034e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17503 | 0.17503 | 0.17503 | 0.0 | 79.65 Neigh | 0.014935 | 0.014935 | 0.014935 | 0.0 | 6.80 Comm | 0.0078597 | 0.0078597 | 0.0078597 | 0.0 | 3.58 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.14 Other | | 0.02155 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 821865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821865 -389.63814 -389.63814 -5.7539711 -39.407743 64.573857 -42.428027 -389.63814 0 821900 -389.63815 -389.63815 -2.9186848 -3.9220065 -2.846124 -1.9879239 -389.63815 0 822000 -389.63815 -389.63815 -0.73430217 -0.36408565 -1.0746428 -0.76417803 -389.63815 0 822100 -389.63815 -389.63815 -0.31334954 -0.34532443 -0.43967928 -0.15504492 -389.63815 0 822200 -389.63815 -389.63815 -0.26409148 -0.16343415 -0.37308858 -0.25575171 -389.63815 0 822300 -389.63815 -389.63815 -0.21236113 -0.13150348 -0.21232938 -0.29325052 -389.63815 0 822400 -389.63815 -389.63815 -0.0029730522 -0.0058689562 -0.0018305706 -0.0012196299 -389.63815 0 822500 -389.63815 -389.63815 -0.014408019 -0.019366707 -0.012735054 -0.011122296 -389.63815 0 822600 -389.63815 -389.63815 -1.7578147e-06 6.7084559e-05 4.9703609e-05 -0.00012206161 -389.63815 0 822657 -389.63815 -389.63815 -3.9669477e-06 -4.1949906e-06 -3.8349813e-06 -3.8708711e-06 -389.63815 0 Loop time of 0.443547 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638137565 -389.638154756 -389.638154756 Force two-norm initial, final = 0.103245 1.15831e-08 Force max component initial, final = 0.0766559 4.98011e-09 Final line search alpha, max atom move = 1 4.98011e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3763 | 0.3763 | 0.3763 | 0.0 | 84.84 Neigh | 0.0059021 | 0.0059021 | 0.0059021 | 0.0 | 1.33 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 3.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.15 Other | | 0.04572 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 822657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822657 -389.62801 -389.62801 21.439339 -58.808858 71.842775 51.284101 -389.62801 0 822700 -389.62804 -389.62804 1.8176666 -1.0147787 2.4353215 4.0324571 -389.62804 0 822800 -389.62804 -389.62804 1.0460121 1.3234609 1.0765449 0.73803063 -389.62804 0 822900 -389.62804 -389.62804 0.98179388 1.1114658 1.2818991 0.55201681 -389.62804 0 823000 -389.62804 -389.62804 0.085005069 0.070664901 0.35019402 -0.16584371 -389.62804 0 823100 -389.62804 -389.62804 0.00063926077 0.001135982 0.0012630323 -0.00048123199 -389.62804 0 823200 -389.62804 -389.62804 0.00058229071 0.001626544 -0.00099219008 0.0011125182 -389.62804 0 823300 -389.62804 -389.62804 -3.3837423e-05 -2.7982536e-05 -4.1772231e-05 -3.1757502e-05 -389.62804 0 823400 -389.62804 -389.62804 -1.3679427e-07 -2.2913199e-07 -1.7189956e-07 -9.3512661e-09 -389.62804 0 823491 -389.62804 -389.62804 -3.1129735e-08 -2.9763285e-08 -7.4477191e-08 1.0851271e-08 -389.62804 0 Loop time of 0.462312 on 1 procs for 834 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 = -389.62800829 -389.62804467 -389.62804467 Force two-norm initial, final = 0.126962 9.84417e-11 Force max component initial, final = 0.0852841 8.84064e-11 Final line search alpha, max atom move = 1 8.84064e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39633 | 0.39633 | 0.39633 | 0.0 | 85.73 Neigh | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.39 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.15 Other | | 0.04807 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 823491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823491 -389.60267 -389.60267 42.91719 -93.429176 76.42891 145.75184 -389.60267 0 823500 -389.60281 -389.60281 -4.4429445 -1.2726361 -27.821397 15.765199 -389.60281 0 823600 -389.60287 -389.60287 -5.595294 -7.6738256 -4.7439362 -4.3681202 -389.60287 0 823700 -389.60287 -389.60287 0.079823541 0.12501491 0.13713346 -0.022677741 -389.60287 0 823800 -389.60287 -389.60287 0.36495044 0.50898009 0.2835045 0.30236673 -389.60287 0 823900 -389.60287 -389.60287 0.22142336 0.28184149 0.17370132 0.20872727 -389.60287 0 824000 -389.60287 -389.60287 -0.018722279 -0.041704776 0.028111014 -0.042573074 -389.60287 0 824100 -389.60287 -389.60287 0.00025922366 -0.0002120873 -0.00047656016 0.0014663184 -389.60287 0 824190 -389.60287 -389.60287 0.00018823887 0.00028747115 -0.00014539624 0.00042264169 -389.60287 0 Loop time of 0.399769 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60267144 -389.602874852 -389.602874852 Force two-norm initial, final = 0.228291 7.784e-07 Force max component initial, final = 0.173026 5.01679e-07 Final line search alpha, max atom move = 1 5.01679e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3364 | 0.3364 | 0.3364 | 0.0 | 84.15 Neigh | 0.0089278 | 0.0089278 | 0.0089278 | 0.0 | 2.23 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.15 Other | | 0.04059 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 824190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824190 -389.56879 -389.56879 26.190274 -162.36561 51.903972 189.03246 -389.56879 0 824200 -389.56902 -389.56902 -2.2885537 25.531273 -25.726257 -6.6706778 -389.56902 0 824300 -389.56909 -389.56909 1.07756 1.8984165 -0.93977748 2.274041 -389.56909 0 824400 -389.56909 -389.56909 0.80218625 0.84203722 -0.0061453635 1.5706669 -389.56909 0 824500 -389.56909 -389.56909 0.71591446 0.13726582 1.0470253 0.96345227 -389.56909 0 824600 -389.56909 -389.56909 -0.15841419 -0.3030382 -0.11418115 -0.058023212 -389.56909 0 824700 -389.56909 -389.56909 -0.13857858 -0.081350206 -0.38421757 0.049832034 -389.56909 0 824800 -389.56909 -389.56909 -0.35469613 -0.58082146 -0.33031432 -0.15295261 -389.56909 0 824900 -389.56909 -389.56909 0.96948523 1.3458306 0.87482546 0.68779963 -389.56909 0 824986 -389.56909 -389.56909 -1.3859302e-05 0.0021746796 -0.0010007877 -0.0012154698 -389.56909 0 Loop time of 0.477021 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 = -389.568786391 -389.569091893 -389.569091893 Force two-norm initial, final = 0.305824 3.66698e-06 Force max component initial, final = 0.224417 2.58242e-06 Final line search alpha, max atom move = 1 2.58242e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39919 | 0.39919 | 0.39919 | 0.0 | 83.68 Neigh | 0.011916 | 0.011916 | 0.011916 | 0.0 | 2.50 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.15 Other | | 0.04914 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824986 -389.53178 -389.53178 -23.843471 -236.32881 6.6654508 158.13295 -389.53178 0 825000 -389.53197 -389.53197 -19.157105 -55.516222 10.052427 -12.00752 -389.53197 0 825100 -389.532 -389.532 -0.36466782 0.21188197 -0.6854013 -0.62048412 -389.532 0 825200 -389.532 -389.532 -0.25441518 -0.76675821 -0.070873391 0.074386077 -389.532 0 825300 -389.532 -389.532 0.11354103 -0.267901 0.14185224 0.46667183 -389.532 0 825400 -389.532 -389.532 -0.055304189 -0.048749242 -0.052940812 -0.064222512 -389.532 0 825500 -389.532 -389.532 -0.00013591672 -0.0024224701 0.0026323945 -0.00061767452 -389.532 0 825600 -389.532 -389.532 1.8693134e-07 2.0977179e-07 -1.6796119e-07 5.1898341e-07 -389.532 0 825700 -389.532 -389.532 -5.7773551e-09 -7.2351904e-10 -1.0816437e-08 -5.7921092e-09 -389.532 0 825727 -389.532 -389.532 3.3265148e-08 -2.9929302e-08 5.5124425e-09 1.242123e-07 -389.532 0 Loop time of 0.424003 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531784599 -389.532004057 -389.532004057 Force two-norm initial, final = 0.339616 1.53247e-10 Force max component initial, final = 0.280577 1.47431e-10 Final line search alpha, max atom move = 1 1.47431e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35661 | 0.35661 | 0.35661 | 0.0 | 84.11 Neigh | 0.0099092 | 0.0099092 | 0.0099092 | 0.0 | 2.34 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 3.30 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.15 Other | | 0.04273 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 825727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825727 -389.4948 -389.4948 -47.017017 -201.62902 -37.497214 98.075187 -389.4948 0 825800 -389.49492 -389.49492 -1.4128082 -0.73060211 -0.48195941 -3.025863 -389.49492 0 825900 -389.49493 -389.49493 -0.35265857 0.11609369 -1.2574222 0.083352806 -389.49493 0 826000 -389.49493 -389.49493 -1.0701813 -0.5841951 -1.7753401 -0.85100879 -389.49493 0 826100 -389.49493 -389.49493 -0.11172904 0.19864717 -0.083425652 -0.45040863 -389.49493 0 826200 -389.49493 -389.49493 -0.0042076298 -0.0042580135 -0.005005979 -0.0033588969 -389.49493 0 826300 -389.49493 -389.49493 -0.00013014967 -0.0016219753 0.00096090387 0.00027062242 -389.49493 0 826400 -389.49493 -389.49493 -0.00015158691 -0.00017036629 -0.00016127328 -0.00012312115 -389.49493 0 826500 -389.49493 -389.49493 -2.168667e-08 -3.696231e-07 4.0704338e-07 -1.0248029e-07 -389.49493 0 826600 -389.49493 -389.49493 -2.3488939e-09 1.0725515e-08 2.6722558e-09 -2.0444452e-08 -389.49493 0 826640 -389.49493 -389.49493 -4.1645745e-09 -7.6733103e-09 -6.4850363e-10 -4.1719095e-09 -389.49493 0 Loop time of 0.527472 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494796992 -389.49492695 -389.49492695 Force two-norm initial, final = 0.271531 1.62501e-11 Force max component initial, final = 0.239373 9.11131e-12 Final line search alpha, max atom move = 1 9.11131e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44993 | 0.44993 | 0.44993 | 0.0 | 85.30 Neigh | 0.00494 | 0.00494 | 0.00494 | 0.0 | 0.94 Comm | 0.017205 | 0.017205 | 0.017205 | 0.0 | 3.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.15 Other | | 0.05445 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 826640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826640 -389.46158 -389.46158 10.89672 -44.060161 -42.53908 119.2894 -389.46158 0 826700 -389.46172 -389.46172 -0.41208622 0.35851284 -1.327754 -0.2670175 -389.46172 0 826800 -389.46173 -389.46173 -0.34526908 -0.61346536 -0.27896343 -0.14337846 -389.46173 0 826900 -389.46173 -389.46173 -0.41349327 -0.5019846 -0.5928054 -0.1456898 -389.46173 0 827000 -389.46173 -389.46173 -0.11454233 -0.74467278 0.10719941 0.29384636 -389.46173 0 827100 -389.46173 -389.46173 -0.020224017 -0.019914954 -0.022224619 -0.018532478 -389.46173 0 827200 -389.46173 -389.46173 -4.0536118e-06 3.657972e-05 -6.1196964e-05 1.2456409e-05 -389.46173 0 827300 -389.46173 -389.46173 -1.6044644e-08 -2.2858193e-07 7.3433361e-08 1.0701463e-07 -389.46173 0 827400 -389.46173 -389.46173 -7.0435766e-09 -8.5103956e-09 5.796951e-09 -1.8417285e-08 -389.46173 0 827500 -389.46173 -389.46173 1.5049659e-08 9.9544212e-09 1.191864e-09 3.4002691e-08 -389.46173 0 827591 -389.46173 -389.46173 -7.9035995e-10 -2.7881954e-09 -3.5423701e-09 3.9594857e-09 -389.46173 0 Loop time of 0.613987 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 = -389.461578076 -389.46172742 -389.46172742 Force two-norm initial, final = 0.16312 7.36189e-12 Force max component initial, final = 0.141614 4.69988e-12 Final line search alpha, max atom move = 1 4.69988e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51792 | 0.51792 | 0.51792 | 0.0 | 84.35 Neigh | 0.0085442 | 0.0085442 | 0.0085442 | 0.0 | 1.39 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 3.31 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.14 Other | | 0.06614 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 827591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827591 -389.43733 -389.43733 103.1971 173.00411 -24.869956 161.45715 -389.43733 0 827600 -389.43748 -389.43748 -5.6387899 -20.793553 13.065607 -9.1884239 -389.43748 0 827700 -389.43757 -389.43757 1.2512398 2.1455929 1.4703038 0.13782269 -389.43757 0 827800 -389.43757 -389.43757 1.3419824 1.3727972 1.6620998 0.99105004 -389.43757 0 827900 -389.43757 -389.43757 0.96552338 0.34644697 0.6931055 1.8570177 -389.43757 0 828000 -389.43757 -389.43757 0.0029896511 0.02726562 -0.034590461 0.016293794 -389.43757 0 828100 -389.43757 -389.43757 -0.026019028 0.034527332 0.009900318 -0.12248473 -389.43757 0 828109 -389.43757 -389.43757 0.029372957 0.034078434 0.001737947 0.05230249 -389.43757 0 Loop time of 0.289802 on 1 procs for 518 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 = -389.437329406 -389.43757369 -389.43757369 Force two-norm initial, final = 0.285527 8.00214e-05 Force max component initial, final = 0.205388 6.20937e-05 Final line search alpha, max atom move = 1 6.20937e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24438 | 0.24438 | 0.24438 | 0.0 | 84.32 Neigh | 0.005965 | 0.005965 | 0.005965 | 0.0 | 2.06 Comm | 0.0096633 | 0.0096633 | 0.0096633 | 0.0 | 3.33 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.14 Other | | 0.02929 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 828109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828109 -389.42199 -389.42199 48.527639 59.871359 -34.408731 120.12029 -389.42199 0 828200 -389.42208 -389.42208 -0.42007811 1.9334913 -0.28225654 -2.9114691 -389.42208 0 828300 -389.42208 -389.42208 0.1379745 0.043571519 0.27106759 0.099284382 -389.42208 0 828400 -389.42208 -389.42208 0.00039527071 -0.00061268432 -0.0063433243 0.0081418208 -389.42208 0 828500 -389.42208 -389.42208 9.0480215e-06 0.000376846 -0.00066295524 0.0003132533 -389.42208 0 828600 -389.42208 -389.42208 -1.8605811e-09 -1.1538563e-09 -4.2580488e-09 -1.698381e-10 -389.42208 0 828643 -389.42208 -389.42208 6.3679014e-10 1.0920165e-09 5.0101773e-10 3.1733616e-10 -389.42208 0 Loop time of 0.316597 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421986707 -389.422078435 -389.422078435 Force two-norm initial, final = 0.165744 3.25797e-12 Force max component initial, final = 0.142625 1.29662e-12 Final line search alpha, max atom move = 1 1.29662e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26392 | 0.26392 | 0.26392 | 0.0 | 83.36 Neigh | 0.0090017 | 0.0090017 | 0.0090017 | 0.0 | 2.84 Comm | 0.010604 | 0.010604 | 0.010604 | 0.0 | 3.35 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.14 Other | | 0.03253 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 828643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828643 -389.40845 -389.40845 34.379125 1.7280768 -11.908548 113.31785 -389.40845 0 828700 -389.40851 -389.40851 -2.5986615 -0.28016253 -7.5842595 0.068437638 -389.40851 0 828800 -389.40852 -389.40852 0.50991152 1.0655157 0.2293099 0.2349089 -389.40852 0 828900 -389.40852 -389.40852 -0.43829316 -0.51623344 -0.41350962 -0.38513641 -389.40852 0 829000 -389.40852 -389.40852 -0.085169382 -1.2119065 0.2039993 0.75239901 -389.40852 0 829100 -389.40852 -389.40852 0.00042612918 -0.004329247 4.4274968e-05 0.0055633595 -389.40852 0 829200 -389.40852 -389.40852 -0.00015332263 -0.00014035139 -0.00011313385 -0.00020648266 -389.40852 0 829300 -389.40852 -389.40852 4.3923664e-07 9.5498745e-07 5.8201243e-07 -2.1928996e-07 -389.40852 0 829400 -389.40852 -389.40852 -4.6362112e-09 -5.0506688e-08 2.4199026e-08 1.2399029e-08 -389.40852 0 829500 -389.40852 -389.40852 7.7909533e-10 -2.2067205e-11 2.0561738e-09 3.0317938e-10 -389.40852 0 829546 -389.40852 -389.40852 5.0620511e-09 5.5480468e-09 4.5729746e-09 5.065132e-09 -389.40852 0 Loop time of 0.497775 on 1 procs for 903 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408446719 -389.40851522 -389.40851522 Force two-norm initial, final = 0.136139 1.17031e-11 Force max component initial, final = 0.134558 6.58837e-12 Final line search alpha, max atom move = 1 6.58837e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42269 | 0.42269 | 0.42269 | 0.0 | 84.92 Neigh | 0.0054035 | 0.0054035 | 0.0054035 | 0.0 | 1.09 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.35 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.15 Other | | 0.05208 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 829546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829546 -389.39744 -389.39744 10.533312 -77.114832 8.2920439 100.42272 -389.39744 0 829600 -389.39749 -389.39749 0.19176041 -0.049355877 0.52476927 0.099867835 -389.39749 0 829700 -389.3975 -389.3975 -0.0096414358 -0.030703736 0.028748602 -0.026969174 -389.3975 0 829800 -389.3975 -389.3975 -0.0010141957 0.0054120611 -0.013364749 0.0049101005 -389.3975 0 829900 -389.3975 -389.3975 -0.015581099 -0.018686035 -0.015096357 -0.012960905 -389.3975 0 830000 -389.3975 -389.3975 -0.0020921891 -0.0013697096 -0.001625485 -0.0032813727 -389.3975 0 830100 -389.3975 -389.3975 -5.203037e-07 5.5077522e-07 -2.2851242e-06 1.7343792e-07 -389.3975 0 830200 -389.3975 -389.3975 -1.1130268e-07 -6.1022294e-08 1.8321189e-07 -4.5609763e-07 -389.3975 0 830221 -389.3975 -389.3975 4.4881931e-07 4.1945359e-07 4.4186547e-07 4.8513887e-07 -389.3975 0 Loop time of 0.387021 on 1 procs for 675 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 = -389.397441933 -389.397497458 -389.397497458 Force two-norm initial, final = 0.151148 9.27359e-10 Force max component initial, final = 0.119252 5.76037e-10 Final line search alpha, max atom move = 1 5.76037e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32763 | 0.32763 | 0.32763 | 0.0 | 84.65 Neigh | 0.0052803 | 0.0052803 | 0.0052803 | 0.0 | 1.36 Comm | 0.012949 | 0.012949 | 0.012949 | 0.0 | 3.35 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.15 Other | | 0.04046 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 830221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830221 -389.39554 -389.39554 -43.83909 -188.94562 0.83829278 56.590056 -389.39554 0 830300 -389.39561 -389.39561 -0.16932935 -1.0279674 0.02382646 0.49615294 -389.39561 0 830400 -389.39561 -389.39561 -0.1184412 -0.14262484 -0.09120681 -0.12149194 -389.39561 0 830500 -389.39561 -389.39561 -0.011891867 0.017277491 -0.030227688 -0.022725403 -389.39561 0 830600 -389.39561 -389.39561 -0.0022793782 -0.0017387278 -0.0041380306 -0.00096137611 -389.39561 0 830700 -389.39561 -389.39561 -1.9169305e-07 3.7187529e-07 -1.5202602e-06 5.733058e-07 -389.39561 0 830800 -389.39561 -389.39561 -2.6562409e-07 -1.8198314e-06 -5.2202825e-07 1.5449873e-06 -389.39561 0 830900 -389.39561 -389.39561 -1.1765052e-08 4.7706314e-08 -2.8510189e-08 -5.4491282e-08 -389.39561 0 831000 -389.39561 -389.39561 -8.1525788e-12 8.2579848e-10 1.9784968e-09 -2.828753e-09 -389.39561 0 831037 -389.39561 -389.39561 2.5703028e-09 2.2983888e-09 5.2783483e-09 1.3417133e-10 -389.39561 0 Loop time of 0.51789 on 1 procs for 816 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 = -389.395538308 -389.395609703 -389.395609703 Force two-norm initial, final = 0.235439 7.70741e-12 Force max component initial, final = 0.224377 6.26749e-12 Final line search alpha, max atom move = 1 6.26749e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44239 | 0.44239 | 0.44239 | 0.0 | 85.42 Neigh | 0.0039496 | 0.0039496 | 0.0039496 | 0.0 | 0.76 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 3.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.15 Other | | 0.054 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 831037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831037 -389.4026 -389.4026 54.813635 31.212557 20.105865 113.12248 -389.4026 0 831100 -389.40267 -389.40267 6.6988845 7.6174512 6.0501344 6.4290678 -389.40267 0 831200 -389.40267 -389.40267 0.012557123 -0.0027540059 -0.11386616 0.15429154 -389.40267 0 831300 -389.40267 -389.40267 0.031726623 0.094535713 0.20755772 -0.20691356 -389.40267 0 831400 -389.40267 -389.40267 -0.09502679 -0.06893803 -0.18861926 -0.027523081 -389.40267 0 831500 -389.40267 -389.40267 -0.0078708837 -0.025131189 0.00075062723 0.00076791014 -389.40267 0 831570 -389.40267 -389.40267 0.043703498 0.041792233 0.036659931 0.05265833 -389.40267 0 Loop time of 0.326031 on 1 procs for 533 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 = -389.402601004 -389.402671381 -389.402671381 Force two-norm initial, final = 0.142699 9.19082e-05 Force max component initial, final = 0.134329 6.25278e-05 Final line search alpha, max atom move = 1 6.25278e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27223 | 0.27223 | 0.27223 | 0.0 | 83.50 Neigh | 0.0076125 | 0.0076125 | 0.0076125 | 0.0 | 2.33 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 3.38 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.14 Other | | 0.03461 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 24 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 : 831570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831570 -389.41422 -389.41422 126.40152 182.3548 24.2589 172.59087 -389.41422 0 831600 -389.41437 -389.41437 -4.8251531 -5.0218038 -5.2114735 -4.2421819 -389.41437 0 831700 -389.41439 -389.41439 0.70846478 1.0004301 0.40423387 0.72073038 -389.41439 0 831800 -389.41439 -389.41439 0.37752121 0.6221563 0.33087388 0.17953343 -389.41439 0 831900 -389.41439 -389.41439 0.34423982 0.26696951 0.25735134 0.50839862 -389.41439 0 832000 -389.41439 -389.41439 -0.2513945 -0.35888945 -0.23219118 -0.16310287 -389.41439 0 832100 -389.41439 -389.41439 0.0090789251 -0.005481897 0.012053076 0.020665597 -389.41439 0 832200 -389.41439 -389.41439 0.00029183714 0.0002393975 0.00033777186 0.00029834207 -389.41439 0 832229 -389.41439 -389.41439 -1.8847965e-05 -2.1440992e-05 -2.0657098e-05 -1.4445805e-05 -389.41439 0 Loop time of 0.39351 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 = -389.414219874 -389.41439241 -389.41439241 Force two-norm initial, final = 0.30027 8.10153e-08 Force max component initial, final = 0.216557 2.5463e-08 Final line search alpha, max atom move = 1 2.5463e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32691 | 0.32691 | 0.32691 | 0.0 | 83.08 Neigh | 0.011525 | 0.011525 | 0.011525 | 0.0 | 2.93 Comm | 0.013399 | 0.013399 | 0.013399 | 0.0 | 3.40 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.15 Other | | 0.04097 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 832229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832229 -389.42811 -389.42811 159.68044 211.82061 24.772869 242.44784 -389.42811 0 832300 -389.42848 -389.42848 22.125245 26.57478 18.615111 21.185843 -389.42848 0 832400 -389.4285 -389.4285 0.0050900116 0.010246326 0.045977174 -0.040953465 -389.4285 0 832500 -389.4285 -389.4285 0.22861028 0.36735509 0.2511661 0.067309663 -389.4285 0 832600 -389.4285 -389.4285 -0.24741258 -0.2819733 -0.31557324 -0.14469119 -389.4285 0 832700 -389.4285 -389.4285 -0.00023512729 -0.00029624764 -0.00054693734 0.00013780312 -389.4285 0 832800 -389.4285 -389.4285 -0.00033456462 -0.00038076684 -0.00030275329 -0.00032017373 -389.4285 0 832900 -389.4285 -389.4285 -8.4948247e-06 -3.1060741e-05 -7.4648833e-06 1.304115e-05 -389.4285 0 833000 -389.4285 -389.4285 -6.6471403e-07 2.8282121e-07 -3.5198668e-07 -1.9249766e-06 -389.4285 0 833022 -389.4285 -389.4285 -4.7554737e-09 5.0909682e-08 3.9684081e-08 -1.0486018e-07 -389.4285 0 Loop time of 0.466362 on 1 procs for 793 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428112379 -389.428498099 -389.428498099 Force two-norm initial, final = 0.384628 1.55414e-10 Force max component initial, final = 0.287971 1.24549e-10 Final line search alpha, max atom move = 1 1.24549e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39332 | 0.39332 | 0.39332 | 0.0 | 84.34 Neigh | 0.0074887 | 0.0074887 | 0.0074887 | 0.0 | 1.61 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.15 Other | | 0.04924 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 833022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833022 -389.44254 -389.44254 158.11616 141.85656 23.880275 308.61164 -389.44254 0 833100 -389.4432 -389.4432 3.3422339 10.411378 -3.5493762 3.1646995 -389.4432 0 833200 -389.44323 -389.44323 -0.12693934 -0.02754537 -0.40927069 0.055998052 -389.44323 0 833300 -389.44323 -389.44323 0.021104831 0.020224439 0.027098586 0.015991469 -389.44323 0 833395 -389.44323 -389.44323 0.00068641547 0.00020231692 0.0040991841 -0.0022422546 -389.44323 0 Loop time of 0.241085 on 1 procs for 373 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 = -389.442536323 -389.443225517 -389.443225517 Force two-norm initial, final = 0.406139 6.66362e-06 Force max component initial, final = 0.366648 4.87234e-06 Final line search alpha, max atom move = 1 4.87234e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18739 | 0.18739 | 0.18739 | 0.0 | 77.73 Neigh | 0.020384 | 0.020384 | 0.020384 | 0.0 | 8.45 Comm | 0.0092695 | 0.0092695 | 0.0092695 | 0.0 | 3.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.14 Other | | 0.02365 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 833395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833395 -389.45578 -389.45578 124.30307 69.901583 24.537728 278.4699 -389.45578 0 833400 -389.45589 -389.45589 134.57006 74.840236 49.170973 279.69896 -389.45589 0 833500 -389.4564 -389.4564 -0.34772616 0.16730494 4.676121 -5.8866045 -389.4564 0 833600 -389.45641 -389.45641 -0.42764037 -1.1655454 -0.090879706 -0.026496055 -389.45641 0 833700 -389.45641 -389.45641 -0.055151487 0.060569152 -0.21006409 -0.015959518 -389.45641 0 833800 -389.45641 -389.45641 0.13559542 0.11957646 0.15687412 0.13033567 -389.45641 0 833900 -389.45641 -389.45641 0.080611889 0.11069623 0.077755298 0.053384142 -389.45641 0 834000 -389.45641 -389.45641 0.038926346 0.089641703 0.0034112882 0.023726048 -389.45641 0 834100 -389.45641 -389.45641 -0.063635518 -0.032301467 -0.033456751 -0.12514833 -389.45641 0 834200 -389.45641 -389.45641 -0.05644749 -0.070601491 -0.050416681 -0.048324297 -389.45641 0 834300 -389.45641 -389.45641 -0.037078987 -0.034951116 0.0042649101 -0.080550756 -389.45641 0 834361 -389.45641 -389.45641 0.042561417 0.063640326 0.044378665 0.01966526 -389.45641 0 Loop time of 0.591223 on 1 procs for 966 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45578071 -389.456412951 -389.456412951 Force two-norm initial, final = 0.343924 0.000111814 Force max component initial, final = 0.330936 7.56535e-05 Final line search alpha, max atom move = 1 7.56535e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48214 | 0.48214 | 0.48214 | 0.0 | 81.55 Neigh | 0.026337 | 0.026337 | 0.026337 | 0.0 | 4.45 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 3.49 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.14 Other | | 0.0611 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 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 : 834361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834361 -389.46241 -389.46241 -6.1470868 -21.185505 14.832034 -12.08779 -389.46241 0 834400 -389.46242 -389.46242 -0.2960343 -0.43000785 -0.94280569 0.48471063 -389.46242 0 834500 -389.46242 -389.46242 -0.044774189 -0.086327661 -0.021148284 -0.026846621 -389.46242 0 834600 -389.46242 -389.46242 -0.097434844 -0.060514525 -0.10684516 -0.12494484 -389.46242 0 834700 -389.46242 -389.46242 -0.055006833 -0.075894635 -0.055050605 -0.03407526 -389.46242 0 834800 -389.46242 -389.46242 0.029184428 0.027779093 0.028215396 0.031558795 -389.46242 0 834900 -389.46242 -389.46242 -7.0845065e-05 -0.00054910286 6.062765e-07 0.00033596139 -389.46242 0 835000 -389.46242 -389.46242 6.4126258e-05 3.1083295e-07 8.1715141e-05 0.0001103528 -389.46242 0 835100 -389.46242 -389.46242 6.1136496e-08 1.610949e-07 -4.4623282e-08 6.6937871e-08 -389.46242 0 835200 -389.46242 -389.46242 1.2544518e-07 1.2019315e-07 1.5834403e-07 9.7798343e-08 -389.46242 0 835276 -389.46242 -389.46242 -2.5298698e-09 -7.9260133e-09 -1.8393088e-09 2.1757128e-09 -389.46242 0 Loop time of 0.54957 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462405572 -389.462415958 -389.462415958 Force two-norm initial, final = 0.0350136 1.28609e-11 Force max component initial, final = 0.0251837 9.42181e-12 Final line search alpha, max atom move = 1 9.42181e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46713 | 0.46713 | 0.46713 | 0.0 | 85.00 Neigh | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.32 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 3.41 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.15 Other | | 0.06094 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 835276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835276 -389.45588 -389.45588 -100.27497 -78.730553 0.9896393 -223.08399 -389.45588 0 835300 -389.45615 -389.45615 3.5036646 3.7368767 -6.9429224 13.71704 -389.45615 0 835400 -389.45629 -389.45629 0.37074267 0.5384436 0.41463686 0.15914755 -389.45629 0 835500 -389.45629 -389.45629 -0.6153097 -0.61027522 -0.58608875 -0.64956513 -389.45629 0 835600 -389.45629 -389.45629 -0.17666285 -0.25775038 -0.076424731 -0.19581344 -389.45629 0 835700 -389.45629 -389.45629 0.023707783 0.058633861 0.043451066 -0.03096158 -389.45629 0 835800 -389.45629 -389.45629 0.14455266 0.2680371 0.17863314 -0.013012256 -389.45629 0 835900 -389.45629 -389.45629 0.041931974 0.073656367 0.10447868 -0.052339126 -389.45629 0 836000 -389.45629 -389.45629 -0.0040283155 -0.018036334 0.037455081 -0.031503693 -389.45629 0 836100 -389.45629 -389.45629 -9.8447948e-05 0.00012708993 -0.000326826 -9.5607778e-05 -389.45629 0 836200 -389.45629 -389.45629 -6.4538018e-05 -7.2790506e-05 -5.5592987e-05 -6.5230563e-05 -389.45629 0 836212 -389.45629 -389.45629 -1.9848044e-05 -6.6573016e-05 4.4815656e-05 -3.7786772e-05 -389.45629 0 Loop time of 0.539059 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455883031 -389.456291296 -389.456291296 Force two-norm initial, final = 0.282397 1.05891e-07 Force max component initial, final = 0.265179 7.91154e-08 Final line search alpha, max atom move = 1 7.91154e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44666 | 0.44666 | 0.44666 | 0.0 | 82.86 Neigh | 0.016265 | 0.016265 | 0.016265 | 0.0 | 3.02 Comm | 0.018666 | 0.018666 | 0.018666 | 0.0 | 3.46 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.15 Other | | 0.05649 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 836212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836212 -389.43234 -389.43234 -151.55695 -132.02259 -13.673786 -308.97449 -389.43234 0 836300 -389.43294 -389.43294 11.330284 11.448708 8.8534743 13.688671 -389.43294 0 836400 -389.43297 -389.43297 0.23870124 0.043942821 0.30405502 0.36810587 -389.43297 0 836500 -389.43297 -389.43297 0.28296441 0.24944593 0.36292136 0.23652595 -389.43297 0 836600 -389.43297 -389.43297 -0.1182723 -0.017456742 -0.11013605 -0.22722411 -389.43297 0 836700 -389.43297 -389.43297 -0.31833587 -0.44628665 -0.29345271 -0.21526825 -389.43297 0 836800 -389.43297 -389.43297 -0.013569753 -0.0077136041 -0.023627843 -0.0093678124 -389.43297 0 836900 -389.43297 -389.43297 -0.12932492 -0.086121238 -0.16531287 -0.13654065 -389.43297 0 837000 -389.43297 -389.43297 -0.00054451961 -0.002688629 -0.0015057032 0.0025607733 -389.43297 0 837080 -389.43297 -389.43297 -0.00013189088 -0.00012122268 -5.111398e-05 -0.00022333597 -389.43297 0 Loop time of 0.523371 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432341246 -389.432967646 -389.432967646 Force two-norm initial, final = 0.40128 4.09937e-07 Force max component initial, final = 0.367195 2.65454e-07 Final line search alpha, max atom move = 1 2.65454e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43002 | 0.43002 | 0.43002 | 0.0 | 82.16 Neigh | 0.019366 | 0.019366 | 0.019366 | 0.0 | 3.70 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 3.49 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.04 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.14 Other | | 0.05476 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837080 -389.38468 -389.38468 -53.676377 -112.07876 -16.011217 -32.939155 -389.38468 0 837100 -389.38501 -389.38501 -2.9724618 1.8076892 -6.1035306 -4.621544 -389.38501 0 837200 -389.38501 -389.38501 0.19263143 0.35452294 0.099634261 0.1237371 -389.38501 0 837300 -389.38501 -389.38501 0.0861481 -0.040723342 0.175871 0.12329664 -389.38501 0 837400 -389.38501 -389.38501 0.071425343 0.10964852 0.049517446 0.055110065 -389.38501 0 837464 -389.38501 -389.38501 -0.0058446185 -0.0036116274 -0.013719902 -0.00020232643 -389.38501 0 Loop time of 0.212991 on 1 procs for 384 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384684381 -389.385008479 -389.385008479 Force two-norm initial, final = 0.158101 4.36407e-05 Force max component initial, final = 0.133162 1.62987e-05 Final line search alpha, max atom move = 1 1.62987e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18136 | 0.18136 | 0.18136 | 0.0 | 85.15 Neigh | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.66 Comm | 0.007123 | 0.007123 | 0.007123 | 0.0 | 3.34 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.16 Other | | 0.02271 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 5 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 : 837464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837464 -389.30694 -389.30694 90.846843 -28.390837 -11.490446 312.42181 -389.30694 0 837500 -389.30908 -389.30908 -7.0878806 6.8222779 0.88346775 -28.969388 -389.30908 0 837600 -389.30921 -389.30921 1.0702059 1.1198224 1.1096935 0.98110192 -389.30921 0 837700 -389.30921 -389.30921 0.95673044 1.0914547 0.4403172 1.3384195 -389.30921 0 837800 -389.30921 -389.30921 -0.094918438 -0.055557455 -0.11001437 -0.11918349 -389.30921 0 837900 -389.30921 -389.30921 0.0007396599 0.0001077673 0.00096781582 0.0011433966 -389.30921 0 838000 -389.30921 -389.30921 -2.0064232e-05 -2.2479949e-05 -2.0025826e-05 -1.768692e-05 -389.30921 0 838100 -389.30921 -389.30921 4.5309807e-08 1.1617133e-06 -1.1326198e-06 1.0683592e-07 -389.30921 0 838200 -389.30921 -389.30921 -1.6378507e-08 -1.5659801e-08 -1.6693335e-08 -1.6782385e-08 -389.30921 0 838266 -389.30921 -389.30921 -2.6767866e-08 5.7899031e-09 -4.8395478e-08 -3.7698022e-08 -389.30921 0 Loop time of 0.480673 on 1 procs for 802 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 = -389.306935311 -389.309209504 -389.309209504 Force two-norm initial, final = 0.411778 7.33903e-11 Force max component initial, final = 0.37117 5.75022e-11 Final line search alpha, max atom move = 1 5.75022e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38673 | 0.38673 | 0.38673 | 0.0 | 80.46 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 5.23 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 3.52 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.15 Other | | 0.05105 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 86 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 : 838266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838266 -389.20691 -389.20691 229.82616 77.929941 27.827057 583.72149 -389.20691 0 838300 -389.21187 -389.21187 8.7037968 32.600803 13.889868 -20.379281 -389.21187 0 838400 -389.21221 -389.21221 -1.3222023 -10.631981 -1.1125108 7.7778843 -389.21221 0 838500 -389.21222 -389.21222 -0.45266525 -0.45610918 -0.55272277 -0.34916381 -389.21222 0 838600 -389.21222 -389.21222 0.0022708557 -9.3765688e-05 0.0010831124 0.0058232204 -389.21222 0 838700 -389.21222 -389.21222 5.8531623e-05 1.0311808e-05 -0.00011709105 0.00028237411 -389.21222 0 838708 -389.21222 -389.21222 0.0017627016 0.0017416568 0.0018626174 0.0016838307 -389.21222 0 Loop time of 0.290099 on 1 procs for 442 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 = -389.20691483 -389.212221261 -389.212221261 Force two-norm initial, final = 0.745956 3.83476e-06 Force max component initial, final = 0.693596 2.2139e-06 Final line search alpha, max atom move = 1 2.2139e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21607 | 0.21607 | 0.21607 | 0.0 | 74.48 Neigh | 0.034849 | 0.034849 | 0.034849 | 0.0 | 12.01 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.85 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.14 Other | | 0.02753 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 119 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 : 838708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838708 -389.09677 -389.09677 358.97853 201.90601 93.341968 781.68762 -389.09677 0 838800 -389.10456 -389.10456 12.159013 21.402276 0.35785427 14.716907 -389.10456 0 838900 -389.10463 -389.10463 0.33311888 0.32484761 0.42539811 0.2491109 -389.10463 0 839000 -389.10463 -389.10463 -0.17738107 -0.076033164 -0.42704247 -0.029067586 -389.10463 0 839100 -389.10463 -389.10463 0.059416971 0.055968294 0.062665747 0.059616873 -389.10463 0 839200 -389.10463 -389.10463 -0.023059223 -0.013273957 -0.030515355 -0.025388357 -389.10463 0 839300 -389.10463 -389.10463 0.021070456 0.021145895 0.026496387 0.015569087 -389.10463 0 839368 -389.10463 -389.10463 -3.5442302e-06 0.0014457327 -0.0024747714 0.001018406 -389.10463 0 Loop time of 0.38441 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 = -389.096771347 -389.104628316 -389.104628316 Force two-norm initial, final = 1.01474 4.00521e-06 Force max component initial, final = 0.929183 2.94299e-06 Final line search alpha, max atom move = 1 2.94299e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31779 | 0.31779 | 0.31779 | 0.0 | 82.67 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.25 Comm | 0.013283 | 0.013283 | 0.013283 | 0.0 | 3.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.15 Other | | 0.04015 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 839368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839368 -388.98539 -388.98539 381.33429 248.55945 92.490726 802.95268 -388.98539 0 839400 -388.99334 -388.99334 -11.756095 -17.240032 15.833756 -33.862008 -388.99334 0 839500 -388.99364 -388.99364 3.6424483 3.9390469 3.2109821 3.7773158 -388.99364 0 839600 -388.99364 -388.99364 0.67692575 0.93059622 0.85127842 0.2489026 -388.99364 0 839700 -388.99364 -388.99364 0.030108853 0.035549848 0.027163598 0.027613113 -388.99364 0 839800 -388.99364 -388.99364 1.3457303e-05 6.6611228e-05 0.00020933769 -0.00023557701 -388.99364 0 839900 -388.99364 -388.99364 2.3166734e-06 1.5655213e-05 -8.18942e-07 -7.8862512e-06 -388.99364 0 840000 -388.99364 -388.99364 9.0559531e-07 -1.5988437e-06 5.1183659e-06 -8.0273625e-07 -388.99364 0 840100 -388.99364 -388.99364 -1.1973202e-08 -3.0274188e-08 3.5429675e-08 -4.1075095e-08 -388.99364 0 840189 -388.99364 -388.99364 3.6367492e-11 8.8085255e-10 -5.8794102e-09 5.1076601e-09 -388.99364 0 Loop time of 0.49032 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985392643 -388.993644763 -388.993644763 Force two-norm initial, final = 1.05777 1.20749e-11 Force max component initial, final = 0.954954 6.99561e-12 Final line search alpha, max atom move = 1 6.99561e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4017 | 0.4017 | 0.4017 | 0.0 | 81.93 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 3.88 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 3.53 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.15 Other | | 0.05142 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 840189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840189 -388.87432 -388.87432 455.06498 340.07267 134.5913 890.53096 -388.87432 0 840200 -388.88269 -388.88269 184.8932 197.70702 75.099404 281.87318 -388.88269 0 840300 -388.88434 -388.88434 -29.55286 -47.988215 -8.6850452 -31.98532 -388.88434 0 840400 -388.88437 -388.88437 -0.58738848 -0.53992176 -0.50980331 -0.71244038 -388.88437 0 840500 -388.88438 -388.88438 0.053477757 -0.05988254 0.18519135 0.035124463 -388.88438 0 840600 -388.88438 -388.88438 0.0046356669 0.0039263025 0.0071784495 0.0028022487 -388.88438 0 840700 -388.88438 -388.88438 0.0003241076 0.0010901747 -0.00091283417 0.00079498228 -388.88438 0 840800 -388.88438 -388.88438 3.8227938e-07 2.948795e-07 4.0428425e-06 -3.1908839e-06 -388.88438 0 840890 -388.88438 -388.88438 1.1921795e-07 1.1788317e-07 1.3913297e-07 1.0063771e-07 -388.88438 0 Loop time of 0.444686 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.874315096 -388.884376955 -388.884376955 Force two-norm initial, final = 1.19674 2.55128e-10 Force max component initial, final = 1.05966 1.65658e-10 Final line search alpha, max atom move = 1 1.65658e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35582 | 0.35582 | 0.35582 | 0.0 | 80.02 Neigh | 0.025661 | 0.025661 | 0.025661 | 0.0 | 5.77 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 3.59 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.14 Other | | 0.0465 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 73 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840890 -388.77213 -388.77213 425.74206 279.72863 119.43051 878.06705 -388.77213 0 840900 -388.77975 -388.77975 127.41964 -74.225396 -275.48726 731.97159 -388.77975 0 841000 -388.78264 -388.78264 -28.110585 -10.107164 -49.221505 -25.003084 -388.78264 0 841100 -388.78278 -388.78278 1.0833347 1.2837578 1.0153839 0.95086225 -388.78278 0 841200 -388.78278 -388.78278 0.36481595 -1.1451252 1.4685926 0.77098043 -388.78278 0 841300 -388.78278 -388.78278 -0.066437857 0.11358547 0.22658753 -0.53948656 -388.78278 0 841400 -388.78278 -388.78278 -0.029652502 -0.018452581 -0.042269267 -0.028235657 -388.78278 0 841495 -388.78278 -388.78278 0.0060638257 0.01138255 0.0061563432 0.00065258364 -388.78278 0 Loop time of 0.388629 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772128964 -388.782783704 -388.782783704 Force two-norm initial, final = 1.15486 1.55645e-05 Force max component initial, final = 1.04552 1.35644e-05 Final line search alpha, max atom move = 1 1.35644e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30244 | 0.30244 | 0.30244 | 0.0 | 77.82 Neigh | 0.032068 | 0.032068 | 0.032068 | 0.0 | 8.25 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 3.71 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.14 Other | | 0.03906 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 93 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 : 841495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841495 -388.77438 -388.77438 1.2255603 -22.103946 -6.7237857 32.504412 -388.77438 0 841500 -388.77441 -388.77441 3.6784489 17.656919 -3.8547828 -2.7667891 -388.77441 0 841600 -388.77442 -388.77442 0.45117139 -0.074510808 1.2367445 0.19128049 -388.77442 0 841700 -388.77442 -388.77442 -0.75440261 -0.43323576 -1.0512384 -0.77873371 -388.77442 0 841800 -388.77442 -388.77442 -0.090071852 -0.066983503 -0.13854697 -0.064685083 -388.77442 0 841900 -388.77442 -388.77442 -0.002813162 -0.0037797588 -0.0026759661 -0.0019837611 -388.77442 0 841913 -388.77442 -388.77442 0.0045733109 0.0042653784 0.0043963083 0.0050582461 -388.77442 0 Loop time of 0.430644 on 1 procs for 418 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 = -388.774381264 -388.774417489 -388.774417489 Force two-norm initial, final = 0.0512004 1.19802e-05 Force max component initial, final = 0.0387319 6.02715e-06 Final line search alpha, max atom move = 1 6.02715e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36493 | 0.36493 | 0.36493 | 0.0 | 84.74 Neigh | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.41 Comm | 0.0095122 | 0.0095122 | 0.0095122 | 0.0 | 2.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.05392 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 841913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841913 -388.67489 -388.67489 481.52092 396.09027 161.12176 887.35072 -388.67489 0 842000 -388.68796 -388.68796 48.245071 58.612323 37.532779 48.590112 -388.68796 0 842100 -388.68839 -388.68839 0.77029014 -3.5831198 5.5456742 0.34831605 -388.68839 0 842200 -388.6884 -388.6884 0.33942796 0.96365799 -0.30746383 0.36208972 -388.6884 0 842300 -388.6884 -388.6884 0.11928432 0.070317291 0.32241262 -0.03487695 -388.6884 0 842400 -388.6884 -388.6884 0.06005218 0.018914789 0.032807703 0.12843405 -388.6884 0 842500 -388.6884 -388.6884 0.0058635657 0.0056640223 0.0064485656 0.0054781092 -388.6884 0 842600 -388.6884 -388.6884 0.0048876887 0.0038697608 0.0050843017 0.0057090035 -388.6884 0 842700 -388.6884 -388.6884 -1.0477972e-05 -1.0628275e-05 -1.0880953e-05 -9.9246889e-06 -388.6884 0 842800 -388.6884 -388.6884 2.3506983e-09 8.2821501e-09 -7.6334904e-08 7.5104849e-08 -388.6884 0 842886 -388.6884 -388.6884 9.5167615e-09 -1.8368403e-09 2.2214928e-08 8.1721969e-09 -388.6884 0 Loop time of 0.826476 on 1 procs for 973 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 = -388.674890911 -388.688400208 -388.688400208 Force two-norm initial, final = 1.21795 2.93639e-11 Force max component initial, final = 1.05738 2.65011e-11 Final line search alpha, max atom move = 1 2.65011e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68531 | 0.68531 | 0.68531 | 0.0 | 82.92 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.57 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 2.58 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.11 Other | | 0.09749 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842886 -388.61513 -388.61513 451.00501 424.47335 210.30219 718.23949 -388.61513 0 842900 -388.62476 -388.62476 154.55189 303.49593 -167.74996 327.9097 -388.62476 0 843000 -388.63311 -388.63311 -47.982735 -55.367115 -13.457358 -75.123733 -388.63311 0 843100 -388.63358 -388.63358 -0.82643795 -1.1712257 -0.67140962 -0.63667855 -388.63358 0 843200 -388.6336 -388.6336 -7.5234961 -13.161369 -8.0143449 -1.3947738 -388.6336 0 843300 -388.63361 -388.63361 -0.049632972 0.53191261 -0.94648577 0.26567424 -388.63361 0 843400 -388.63361 -388.63361 0.023773583 0.04736324 0.017228952 0.0067285565 -388.63361 0 843500 -388.63361 -388.63361 0.0010809251 0.021775673 -0.021200651 0.0026677529 -388.63361 0 843570 -388.63361 -388.63361 -0.0012307176 0.0034808733 0.0099431051 -0.017116131 -388.63361 0 Loop time of 0.64049 on 1 procs for 684 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 = -388.615129045 -388.633606068 -388.633606068 Force two-norm initial, final = 1.06203 2.49256e-05 Force max component initial, final = 0.856772 2.0409e-05 Final line search alpha, max atom move = 1 2.0409e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49154 | 0.49154 | 0.49154 | 0.0 | 76.74 Neigh | 0.052894 | 0.052894 | 0.052894 | 0.0 | 8.26 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 5.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.10 Other | | 0.05797 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843570 -388.60045 -388.60045 328.78852 375.16401 133.31962 477.88192 -388.60045 0 843600 -388.6097 -388.6097 -46.933496 -44.873999 -313.41121 217.48472 -388.6097 0 843700 -388.61479 -388.61479 9.313489 6.0040225 4.7658602 17.170584 -388.61479 0 843800 -388.61517 -388.61517 -0.87498452 -0.49054214 -0.75772843 -1.376683 -388.61517 0 843900 -388.6152 -388.6152 -2.8494804 -7.6941646 -0.093425983 -0.76085057 -388.6152 0 844000 -388.6152 -388.6152 -0.24146651 -0.1090715 -0.80124159 0.18591354 -388.6152 0 844100 -388.6152 -388.6152 -0.010191693 -0.023735926 0.0019341595 -0.0087733126 -388.6152 0 844200 -388.6152 -388.6152 -0.0064991397 -0.0073817578 -0.004685527 -0.0074301344 -388.6152 0 844203 -388.6152 -388.6152 0.003130786 0.0027456578 0.0050649529 0.0015817473 -388.6152 0 Loop time of 0.942532 on 1 procs for 633 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 = -388.60045056 -388.615199262 -388.615199262 Force two-norm initial, final = 0.769493 1.14435e-05 Force max component initial, final = 0.571273 6.06602e-06 Final line search alpha, max atom move = 1 6.06602e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64936 | 0.64936 | 0.64936 | 0.0 | 68.90 Neigh | 0.16892 | 0.16892 | 0.16892 | 0.0 | 17.92 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 1.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.1047 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14142 Ave neighs/atom = 121.914 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844203 -388.61253 -388.61253 490.08946 525.24811 179.17731 765.84294 -388.61253 0 844300 -388.63052 -388.63052 -86.348325 -78.708011 -15.582645 -164.75432 -388.63052 0 844400 -388.63173 -388.63173 -4.5308299 -3.9862128 1.2070187 -10.813296 -388.63173 0 844500 -388.63175 -388.63175 -6.3688627 -1.0167114 -12.158837 -5.9310402 -388.63175 0 844600 -388.63176 -388.63176 -0.96825277 -1.1324614 -0.49046046 -1.2818365 -388.63176 0 844700 -388.63176 -388.63176 -1.2589205 -1.5549898 -0.32193503 -1.8998367 -388.63176 0 844800 -388.63176 -388.63176 -0.94753622 -0.22724503 -1.1410931 -1.4742705 -388.63176 0 844900 -388.63176 -388.63176 -0.70707562 -0.23322018 -1.0712722 -0.81673444 -388.63176 0 845000 -388.63176 -388.63176 0.17386768 0.40144891 -0.06046928 0.18062342 -388.63176 0 845100 -388.63176 -388.63176 -0.27153311 -0.47741082 -0.16005116 -0.17713734 -388.63176 0 845200 -388.63176 -388.63176 -0.074448786 0.00070525616 -0.060871951 -0.16317966 -388.63176 0 845300 -388.63176 -388.63176 -0.00055356456 -0.028477346 0.0084484473 0.018368205 -388.63176 0 845400 -388.63176 -388.63176 -0.0006713691 -0.001064386 -0.00051401497 -0.00043570631 -388.63176 0 845500 -388.63176 -388.63176 -4.6126402e-06 -2.3144347e-06 -4.7624279e-06 -6.7610579e-06 -388.63176 0 845600 -388.63176 -388.63176 -1.6539875e-08 5.0517209e-07 -1.0537328e-07 -4.4941843e-07 -388.63176 0 845616 -388.63176 -388.63176 1.0908253e-07 8.5935494e-07 -8.5766644e-07 3.2555908e-07 -388.63176 0 Loop time of 1.14475 on 1 procs for 1413 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 = -388.61252802 -388.63175829 -388.63175829 Force two-norm initial, final = 1.14906 1.51248e-09 Force max component initial, final = 0.917071 1.03066e-09 Final line search alpha, max atom move = 1 1.03066e-09 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8795 | 0.8795 | 0.8795 | 0.0 | 76.83 Neigh | 0.10965 | 0.10965 | 0.10965 | 0.0 | 9.58 Comm | 0.034662 | 0.034662 | 0.034662 | 0.0 | 3.03 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.12 Other | | 0.1193 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845616 -388.6547 -388.6547 215.94329 248.65785 74.101393 325.07063 -388.6547 0 845700 -388.65663 -388.65663 -17.084365 -0.89598882 -27.118436 -23.238669 -388.65663 0 845800 -388.65671 -388.65671 5.0017754 8.3946405 3.7342685 2.8764172 -388.65671 0 845900 -388.65671 -388.65671 0.24230195 0.43916958 -0.12364958 0.41138586 -388.65671 0 846000 -388.65671 -388.65671 0.031265067 0.020674681 0.056264811 0.016855709 -388.65671 0 846100 -388.65671 -388.65671 8.4875055e-05 2.3279529e-05 0.0021842513 -0.0019529057 -388.65671 0 846200 -388.65671 -388.65671 -8.4906903e-05 -7.9404329e-05 -9.8893038e-05 -7.6423342e-05 -388.65671 0 846228 -388.65671 -388.65671 -3.9975102e-07 1.2248424e-05 -2.6293335e-06 -1.0818344e-05 -388.65671 0 Loop time of 0.419738 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 = -388.654700094 -388.656711394 -388.656711394 Force two-norm initial, final = 0.506974 2.24086e-08 Force max component initial, final = 0.390071 1.47026e-08 Final line search alpha, max atom move = 1 1.47026e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3183 | 0.3183 | 0.3183 | 0.0 | 75.83 Neigh | 0.041809 | 0.041809 | 0.041809 | 0.0 | 9.96 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 3.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.14 Other | | 0.04295 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 118 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 : 846228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846228 -388.67281 -388.67281 145.92076 171.09915 51.215259 215.44787 -388.67281 0 846300 -388.67357 -388.67357 -16.524361 -5.1235119 -22.4422 -22.007369 -388.67357 0 846400 -388.67359 -388.67359 -0.35205423 -0.28892145 -0.3805459 -0.38669535 -388.67359 0 846500 -388.67359 -388.67359 -0.23163645 -0.079752089 -0.43160357 -0.1835537 -388.67359 0 846600 -388.67359 -388.67359 0.27076336 0.47681095 -0.27877035 0.61424947 -388.67359 0 846700 -388.67359 -388.67359 0.21984718 0.27227747 0.20893629 0.17832777 -388.67359 0 846800 -388.67359 -388.67359 0.011432889 -0.0022131634 -0.0079880864 0.044499918 -388.67359 0 846900 -388.67359 -388.67359 0.002392894 0.0049276045 -0.0014130866 0.0036641641 -388.67359 0 847000 -388.67359 -388.67359 -0.0027203642 0.0095030332 -0.010523353 -0.0071407729 -388.67359 0 847100 -388.67359 -388.67359 -6.2212891e-05 -6.4717131e-05 -5.9412592e-05 -6.2508951e-05 -388.67359 0 847200 -388.67359 -388.67359 -4.6425193e-07 -4.6624298e-07 -4.6397468e-07 -4.6253813e-07 -388.67359 0 847300 -388.67359 -388.67359 -1.1354264e-07 -1.263171e-07 -5.1204778e-08 -1.6310605e-07 -388.67359 0 Loop time of 0.778904 on 1 procs for 1072 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 = -388.672811292 -388.673594533 -388.673594533 Force two-norm initial, final = 0.340926 2.56924e-10 Force max component initial, final = 0.258666 1.95842e-10 Final line search alpha, max atom move = 1 1.95842e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64756 | 0.64756 | 0.64756 | 0.0 | 83.14 Neigh | 0.017373 | 0.017373 | 0.017373 | 0.0 | 2.23 Comm | 0.036048 | 0.036048 | 0.036048 | 0.0 | 4.63 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.13 Other | | 0.07671 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 847300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847300 -388.67871 -388.67871 46.905262 55.185117 16.648645 68.882026 -388.67871 0 847400 -388.67878 -388.67878 -3.3884865 -4.2279789 -3.662726 -2.2747548 -388.67878 0 847500 -388.67878 -388.67878 0.0067937456 0.015243446 -0.0011298826 0.0062676733 -388.67878 0 847600 -388.67878 -388.67878 0.0013619615 0.0014684655 -0.0012169806 0.0038343996 -388.67878 0 847693 -388.67878 -388.67878 -8.689594e-10 7.5186425e-07 2.7096073e-07 -1.0254319e-06 -388.67878 0 Loop time of 0.243673 on 1 procs for 393 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 = -388.678705897 -388.678782846 -388.678782846 Force two-norm initial, final = 0.109419 2.98453e-08 Force max component initial, final = 0.0827268 8.40664e-09 Final line search alpha, max atom move = 1 8.40664e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19339 | 0.19339 | 0.19339 | 0.0 | 79.37 Neigh | 0.011665 | 0.011665 | 0.011665 | 0.0 | 4.79 Comm | 0.0084739 | 0.0084739 | 0.0084739 | 0.0 | 3.48 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.15 Other | | 0.02973 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 847693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847693 -388.67103 -388.67103 -66.858056 -79.244322 -23.721803 -97.608042 -388.67103 0 847700 -388.67112 -388.67112 -6.0285377 -6.5846318 -6.2041041 -5.2968773 -388.67112 0 847800 -388.67119 -388.67119 -0.90509096 1.2761154 -2.6299232 -1.3614651 -388.67119 0 847900 -388.67119 -388.67119 0.30188826 -0.27740942 0.55689401 0.62618019 -388.67119 0 848000 -388.67119 -388.67119 0.27779755 0.33143209 0.42404377 0.077916782 -388.67119 0 848100 -388.67119 -388.67119 0.22322366 0.11600518 0.45053365 0.10313216 -388.67119 0 848200 -388.67119 -388.67119 0.029043853 0.040695643 0.023858654 0.02257726 -388.67119 0 848300 -388.67119 -388.67119 0.015275658 -0.00067823847 0.039745911 0.0067593025 -388.67119 0 848312 -388.67119 -388.67119 0.010167215 0.027931076 -0.00050123435 0.0030718046 -388.67119 0 Loop time of 0.396501 on 1 procs for 619 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 = -388.67103404 -388.671191376 -388.671191376 Force two-norm initial, final = 0.155844 3.46512e-05 Force max component initial, final = 0.117239 3.35455e-05 Final line search alpha, max atom move = 1 3.35455e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32673 | 0.32673 | 0.32673 | 0.0 | 82.40 Neigh | 0.011486 | 0.011486 | 0.011486 | 0.0 | 2.90 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 3.55 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.15 Other | | 0.04348 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 848312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848312 -388.65153 -388.65153 -152.10944 -181.37732 -53.700072 -221.25092 -388.65153 0 848400 -388.65241 -388.65241 0.36141296 1.231268 0.36601428 -0.51304344 -388.65241 0 848500 -388.65242 -388.65242 0.98886091 1.1442326 0.46830303 1.3540471 -388.65242 0 848600 -388.65243 -388.65243 1.531814 2.1037315 1.4910315 1.000679 -388.65243 0 848700 -388.65243 -388.65243 -0.25298309 -0.30477489 -0.29895457 -0.15521983 -388.65243 0 848800 -388.65243 -388.65243 -0.28439425 -0.68693745 -0.16976535 0.0035200535 -388.65243 0 848900 -388.65243 -388.65243 -0.039884533 -0.10198207 -0.037385893 0.019714365 -388.65243 0 849000 -388.65243 -388.65243 -0.017351228 -0.03661532 -0.017308071 0.0018697072 -388.65243 0 849073 -388.65243 -388.65243 -0.00036295927 -6.5688231e-05 -0.0087059407 0.0076827511 -388.65243 0 Loop time of 0.458684 on 1 procs for 761 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 = -388.651528278 -388.652428115 -388.652428115 Force two-norm initial, final = 0.354492 1.3989e-05 Force max component initial, final = 0.265708 1.04509e-05 Final line search alpha, max atom move = 1 1.04509e-05 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38097 | 0.38097 | 0.38097 | 0.0 | 83.06 Neigh | 0.01261 | 0.01261 | 0.01261 | 0.0 | 2.75 Comm | 0.01567 | 0.01567 | 0.01567 | 0.0 | 3.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.15 Other | | 0.04864 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 849073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849073 -388.62452 -388.62452 -214.9184 -260.2179 -72.889082 -311.64823 -388.62452 0 849100 -388.62633 -388.62633 -119.21869 -91.688143 -72.701431 -193.2665 -388.62633 0 849200 -388.62675 -388.62675 20.385916 -2.6200018 31.316001 32.461749 -388.62675 0 849300 -388.62676 -388.62676 0.057771018 0.13563414 -0.16166624 0.19934515 -388.62676 0 849400 -388.62676 -388.62676 -0.10046567 -0.10381029 -0.11214493 -0.085441782 -388.62676 0 849500 -388.62676 -388.62676 0.0021262596 0.00021394518 0.0019637736 0.0042010599 -388.62676 0 849522 -388.62676 -388.62676 0.0033036415 -0.0069290183 0.0063439209 0.010496022 -388.62676 0 Loop time of 0.402781 on 1 procs for 449 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 = -388.624516875 -388.626758148 -388.626758148 Force two-norm initial, final = 0.502256 1.82869e-05 Force max component initial, final = 0.374132 1.25981e-05 Final line search alpha, max atom move = 1 1.25981e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32859 | 0.32859 | 0.32859 | 0.0 | 81.58 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 5.30 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 5.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.10 Other | | 0.03128 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849522 -388.60182 -388.60182 -357.87665 -516.36868 -80.346618 -476.91465 -388.60182 0 849600 -388.60826 -388.60826 11.26975 -3.4280943 35.275559 1.9617865 -388.60826 0 849700 -388.61 -388.61 7.4096108 30.356407 3.0338997 -11.161474 -388.61 0 849800 -388.61116 -388.61116 -26.958221 -24.642271 -22.209793 -34.022598 -388.61116 0 849900 -388.61118 -388.61118 9.5062597 12.688493 13.115781 2.714506 -388.61118 0 850000 -388.61119 -388.61119 0.58286799 0.67406847 0.50108011 0.5734554 -388.61119 0 850100 -388.61119 -388.61119 0.19981376 -0.017912468 0.28532651 0.33202724 -388.61119 0 850200 -388.61119 -388.61119 0.38435638 0.31078153 0.31680034 0.52548728 -388.61119 0 850300 -388.61119 -388.61119 0.05905481 0.0050245699 0.16038721 0.011752645 -388.61119 0 850399 -388.61119 -388.61119 -0.017131652 0.010327125 -0.013012578 -0.048709504 -388.61119 0 Loop time of 0.687128 on 1 procs for 877 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 = -388.601815726 -388.611186623 -388.611186623 Force two-norm initial, final = 0.85911 6.56923e-05 Force max component initial, final = 0.61949 5.84427e-05 Final line search alpha, max atom move = 1 5.84427e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52768 | 0.52768 | 0.52768 | 0.0 | 76.80 Neigh | 0.071161 | 0.071161 | 0.071161 | 0.0 | 10.36 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 3.55 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.13 Other | | 0.06288 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 122.121 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850399 -388.62611 -388.62611 -420.6175 -388.37415 -162.53374 -710.94462 -388.62611 0 850400 -388.62635 -388.62635 75.888306 112.06389 254.4514 -138.85037 -388.62635 0 850500 -388.64375 -388.64375 7.4504317 65.784593 -28.709725 -14.723573 -388.64375 0 850600 -388.64436 -388.64436 1.1495708 0.2513266 -0.52233057 3.7197163 -388.64436 0 850700 -388.64439 -388.64439 1.4048968 1.0768163 1.8258409 1.3120333 -388.64439 0 850800 -388.64439 -388.64439 1.7218767 1.8740692 1.1730401 2.1185207 -388.64439 0 850900 -388.64439 -388.64439 -0.042630639 0.13975827 -0.28413586 0.016485665 -388.64439 0 851000 -388.64439 -388.64439 -0.02825893 -0.040057867 -0.1116641 0.066945177 -388.64439 0 851100 -388.64439 -388.64439 -0.11304814 -0.10169738 -0.11820866 -0.11923838 -388.64439 0 851200 -388.64439 -388.64439 -0.0031579524 -0.02700046 0.011609532 0.0059170701 -388.64439 0 851300 -388.64439 -388.64439 -0.00027713634 -0.0002771007 8.6307251e-05 -0.00064061558 -388.64439 0 851400 -388.64439 -388.64439 -0.00022987566 -0.0002309332 -0.00024029791 -0.00021839588 -388.64439 0 851500 -388.64439 -388.64439 -1.9088498e-07 -5.6614606e-06 6.7430911e-06 -1.6542854e-06 -388.64439 0 851600 -388.64439 -388.64439 -1.614634e-08 -5.6416314e-09 4.3471589e-09 -4.7144547e-08 -388.64439 0 851625 -388.64439 -388.64439 9.2302692e-09 9.4081524e-09 8.7285936e-09 9.5540616e-09 -388.64439 0 Loop time of 1.05374 on 1 procs for 1226 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 = -388.626113691 -388.644394095 -388.644394095 Force two-norm initial, final = 1.00893 2.16463e-11 Force max component initial, final = 0.850553 1.14321e-11 Final line search alpha, max atom move = 1 1.14321e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86101 | 0.86101 | 0.86101 | 0.0 | 81.71 Neigh | 0.048166 | 0.048166 | 0.048166 | 0.0 | 4.57 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 2.73 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.11 Other | | 0.1144 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14249 ave 14249 max 14249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14249 Ave neighs/atom = 122.836 Neighbor list builds = 145 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 : 851625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851625 -388.69195 -388.69195 -488.40774 -412.17648 -236.54814 -816.49861 -388.69195 0 851700 -388.70637 -388.70637 -70.960855 -31.263594 -65.655645 -115.96333 -388.70637 0 851800 -388.70707 -388.70707 7.3663228 20.348396 10.835152 -9.0845793 -388.70707 0 851900 -388.70709 -388.70709 0.41543408 0.51229804 0.15455726 0.57944692 -388.70709 0 852000 -388.70709 -388.70709 -0.82231262 -0.9399045 -0.7092932 -0.81774016 -388.70709 0 852100 -388.70709 -388.70709 -0.071683703 -0.12113979 0.11580975 -0.20972108 -388.70709 0 852144 -388.70709 -388.70709 -0.055349404 0.0018459605 -0.14622523 -0.021668948 -388.70709 0 Loop time of 0.48082 on 1 procs for 519 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 = -388.691947029 -388.70709241 -388.70709241 Force two-norm initial, final = 1.15599 0.000178036 Force max component initial, final = 0.975234 0.000174425 Final line search alpha, max atom move = 1 0.000174425 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32108 | 0.32108 | 0.32108 | 0.0 | 66.78 Neigh | 0.10649 | 0.10649 | 0.10649 | 0.0 | 22.15 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.11 Other | | 0.0371 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852144 -388.78386 -388.78386 -384.56619 -341.42833 -177.94002 -634.33022 -388.78386 0 852200 -388.79489 -388.79489 18.109914 21.449192 15.380331 17.50022 -388.79489 0 852300 -388.79557 -388.79557 -4.5299277 9.4086664 -10.33677 -12.66168 -388.79557 0 852400 -388.79559 -388.79559 2.2832403 0.66302667 1.5431892 4.643505 -388.79559 0 852500 -388.79559 -388.79559 -0.0091988092 0.062703049 0.014374456 -0.10467393 -388.79559 0 852600 -388.79559 -388.79559 -0.0063743208 -0.0070146404 -0.0083449642 -0.0037633578 -388.79559 0 852653 -388.79559 -388.79559 0.00063652418 -0.00067215428 0.0037215832 -0.0011398564 -388.79559 0 Loop time of 0.351472 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 = -388.783858891 -388.795587066 -388.795587066 Force two-norm initial, final = 0.921182 9.56918e-06 Force max component initial, final = 0.756671 4.43491e-06 Final line search alpha, max atom move = 1 4.43491e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2667 | 0.2667 | 0.2667 | 0.0 | 75.88 Neigh | 0.035936 | 0.035936 | 0.035936 | 0.0 | 10.22 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 3.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.14 Other | | 0.03492 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 107 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 : 852653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852653 -388.88975 -388.88975 -286.18573 -192.34518 -121.1214 -545.09062 -388.88975 0 852700 -388.90018 -388.90018 156.37806 189.22698 100.13842 179.76877 -388.90018 0 852800 -388.90081 -388.90081 -1.0534377 -2.7309786 -1.5099304 1.0805958 -388.90081 0 852900 -388.90086 -388.90086 -0.70114037 -0.5295899 -0.71819998 -0.85563122 -388.90086 0 853000 -388.90086 -388.90086 0.083620138 -0.51891702 0.27363663 0.49614079 -388.90086 0 853100 -388.90086 -388.90086 0.0079795336 -0.03145843 0.2556732 -0.20027617 -388.90086 0 853200 -388.90086 -388.90086 0.0015044874 0.0029413359 0.0026609609 -0.0010888346 -388.90086 0 853300 -388.90086 -388.90086 -0.00052157487 0.0010026466 -0.0022825656 -0.00028480565 -388.90086 0 853400 -388.90086 -388.90086 1.0843222e-07 4.9257268e-07 -4.6534712e-07 2.9807109e-07 -388.90086 0 853500 -388.90086 -388.90086 -3.4508444e-08 -5.2524824e-08 1.1165766e-08 -6.2166274e-08 -388.90086 0 853549 -388.90086 -388.90086 1.7903143e-09 8.2078877e-10 7.655405e-10 3.7846136e-09 -388.90086 0 Loop time of 0.632415 on 1 procs for 896 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 = -388.889750163 -388.900858677 -388.900858677 Force two-norm initial, final = 0.749365 6.10786e-12 Force max component initial, final = 0.649583 4.51135e-12 Final line search alpha, max atom move = 1 4.51135e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51094 | 0.51094 | 0.51094 | 0.0 | 80.79 Neigh | 0.04166 | 0.04166 | 0.04166 | 0.0 | 6.59 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 3.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.13 Other | | 0.05811 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853549 -389.01172 -389.01172 -404.9676 -248.61039 -113.39654 -852.89586 -389.01172 0 853600 -389.02437 -389.02437 -18.461161 -10.955807 -4.9727868 -39.454889 -389.02437 0 853700 -389.02501 -389.02501 -0.65696591 -0.40616231 -0.52617926 -1.0385562 -389.02501 0 853800 -389.02502 -389.02502 -0.097582787 -0.17248818 0.041932506 -0.16219268 -389.02502 0 853900 -389.02502 -389.02502 -0.4804465 -0.53757146 -0.32799676 -0.57577127 -389.02502 0 854000 -389.02502 -389.02502 0.043137555 0.047010876 0.038387383 0.044014405 -389.02502 0 854100 -389.02502 -389.02502 -0.0042261497 -0.0059018845 0.00016109999 -0.0069376646 -389.02502 0 854136 -389.02502 -389.02502 -0.005237599 0.030981557 -0.032547984 -0.01414637 -389.02502 0 Loop time of 0.694354 on 1 procs for 587 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 = -389.011718774 -389.025024617 -389.025024617 Force two-norm initial, final = 1.108 6.71099e-05 Force max component initial, final = 1.01541 3.8709e-05 Final line search alpha, max atom move = 1 3.8709e-05 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53721 | 0.53721 | 0.53721 | 0.0 | 77.37 Neigh | 0.078548 | 0.078548 | 0.078548 | 0.0 | 11.31 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 2.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.08 Other | | 0.06194 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 129 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854136 -389.15027 -389.15027 -400.06846 -255.14129 -141.41204 -803.65205 -389.15027 0 854200 -389.16083 -389.16083 -57.565128 -48.632438 -40.690925 -83.372021 -389.16083 0 854300 -389.16112 -389.16112 1.904022 3.5851457 3.5184607 -1.3915405 -389.16112 0 854400 -389.16113 -389.16113 0.37023493 0.46868009 1.5799894 -0.93796467 -389.16113 0 854500 -389.16113 -389.16113 -3.2872643 -2.3847404 -2.8188435 -4.658209 -389.16113 0 854600 -389.16113 -389.16113 0.00099153674 0.00093010381 0.016610749 -0.014566243 -389.16113 0 854700 -389.16113 -389.16113 2.8665223e-05 3.5706871e-05 5.2379499e-05 -2.0907007e-06 -389.16113 0 854800 -389.16113 -389.16113 1.4713797e-06 1.5222178e-06 1.1511647e-06 1.7407566e-06 -389.16113 0 854900 -389.16113 -389.16113 -2.3582784e-07 -2.3812293e-07 -2.5288031e-07 -2.1648027e-07 -389.16113 0 855000 -389.16113 -389.16113 2.5385453e-08 2.9984298e-08 1.010894e-07 -5.4917338e-08 -389.16113 0 855089 -389.16113 -389.16113 -8.1898122e-09 -6.4518864e-09 -1.2725744e-08 -5.3918062e-09 -389.16113 0 Loop time of 1.15492 on 1 procs for 953 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 = -389.150273202 -389.161128847 -389.161128847 Force two-norm initial, final = 1.06499 1.82651e-11 Force max component initial, final = 0.955877 1.51252e-11 Final line search alpha, max atom move = 1 1.51252e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93323 | 0.93323 | 0.93323 | 0.0 | 80.80 Neigh | 0.081178 | 0.081178 | 0.081178 | 0.0 | 7.03 Comm | 0.031716 | 0.031716 | 0.031716 | 0.0 | 2.75 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.08 Other | | 0.1077 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 110 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 : 855089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855089 -389.29002 -389.29002 -273.48307 -91.14526 -69.280804 -660.02314 -389.29002 0 855100 -389.29612 -389.29612 -543.07909 -475.65239 -528.41776 -625.16711 -389.29612 0 855200 -389.29767 -389.29767 0.23306289 -5.1968676 6.8925856 -0.99652934 -389.29767 0 855300 -389.29772 -389.29772 0.57645776 2.8628613 -1.6418778 0.50838979 -389.29772 0 855400 -389.29772 -389.29772 0.19748074 1.814573 -0.31160163 -0.91052911 -389.29772 0 855500 -389.29772 -389.29772 0.00019473383 0.052050989 -0.030548867 -0.02091792 -389.29772 0 855600 -389.29772 -389.29772 0.00079523447 0.0030354685 0.00024195238 -0.00089171744 -389.29772 0 855602 -389.29772 -389.29772 0.0010677382 -0.00093218116 0.003218059 0.0009173368 -389.29772 0 Loop time of 0.353528 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290019497 -389.297719186 -389.297719186 Force two-norm initial, final = 0.846511 5.58377e-06 Force max component initial, final = 0.784452 3.82296e-06 Final line search alpha, max atom move = 1 3.82296e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26832 | 0.26832 | 0.26832 | 0.0 | 75.90 Neigh | 0.03739 | 0.03739 | 0.03739 | 0.0 | 10.58 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.03422 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 118 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 : 855602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855602 -389.41704 -389.41704 -160.81648 46.191956 -9.3555256 -519.28586 -389.41704 0 855700 -389.4223 -389.4223 -6.3072378 -6.884343 -5.8989209 -6.1384496 -389.4223 0 855800 -389.42231 -389.42231 0.84002113 0.23092246 0.22620429 2.0629367 -389.42231 0 855900 -389.42231 -389.42231 0.61077411 0.62879195 1.6714491 -0.46791877 -389.42231 0 856000 -389.42231 -389.42231 -0.01174442 -0.17796848 -0.13940638 0.28214161 -389.42231 0 856063 -389.42231 -389.42231 0.00090292058 0.00044910902 -0.001415812 0.0036754647 -389.42231 0 Loop time of 0.333114 on 1 procs for 461 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 = -389.417041046 -389.422312859 -389.422312859 Force two-norm initial, final = 0.66524 9.97921e-06 Force max component initial, final = 0.616878 4.36757e-06 Final line search alpha, max atom move = 1 4.36757e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25999 | 0.25999 | 0.25999 | 0.0 | 78.05 Neigh | 0.025919 | 0.025919 | 0.025919 | 0.0 | 7.78 Comm | 0.012097 | 0.012097 | 0.012097 | 0.0 | 3.63 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.15 Other | | 0.03456 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 77 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 : 856063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856063 -389.52136 -389.52136 -97.097298 100.85976 21.958856 -414.11051 -389.52136 0 856100 -389.52421 -389.52421 1.3995834 -18.998092 18.211275 4.9855681 -389.52421 0 856200 -389.52434 -389.52434 0.85019294 -0.49769218 1.4980837 1.5501873 -389.52434 0 856300 -389.52434 -389.52434 -0.14468128 -0.28020324 -0.0067964108 -0.14704418 -389.52434 0 856400 -389.52434 -389.52434 0.061784489 -0.081519011 0.11721664 0.14965583 -389.52434 0 856500 -389.52434 -389.52434 -0.37891615 -0.18120533 -0.61887079 -0.33667234 -389.52434 0 856600 -389.52434 -389.52434 -0.089356696 -0.0008012811 -0.16393277 -0.10333603 -389.52434 0 856700 -389.52434 -389.52434 -0.032070703 -0.057998607 -0.025308425 -0.012905079 -389.52434 0 856800 -389.52434 -389.52434 -3.5121064e-05 4.5860206e-05 -0.0047758984 0.004624675 -389.52434 0 856895 -389.52434 -389.52434 3.6237495e-07 -4.0304788e-07 1.8220002e-06 -3.3182745e-07 -389.52434 0 Loop time of 0.713121 on 1 procs for 832 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 = -389.521355892 -389.524340793 -389.524340793 Force two-norm initial, final = 0.54036 4.74477e-08 Force max component initial, final = 0.491784 1.33192e-08 Final line search alpha, max atom move = 1 1.33192e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57482 | 0.57482 | 0.57482 | 0.0 | 80.61 Neigh | 0.016361 | 0.016361 | 0.016361 | 0.0 | 2.29 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 2.60 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.1024 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 856895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856895 -389.59423 -389.59423 -114.07415 38.690387 31.543404 -412.45625 -389.59423 0 856900 -389.59535 -389.59535 -103.56085 42.331773 70.682581 -423.69691 -389.59535 0 857000 -389.59616 -389.59616 5.3835637 20.753727 0.50016422 -5.1031999 -389.59616 0 857100 -389.59617 -389.59617 0.18887361 0.13257602 0.34407304 0.089971784 -389.59617 0 857200 -389.59617 -389.59617 0.126187 -0.015129706 0.3489833 0.044707404 -389.59617 0 857300 -389.59617 -389.59617 0.012981188 0.0083842538 0.019729951 0.010829358 -389.59617 0 857400 -389.59617 -389.59617 0.059476649 0.086085942 0.034574259 0.057769747 -389.59617 0 857500 -389.59617 -389.59617 0.0069264896 0.023241087 0.00068672331 -0.0031483414 -389.59617 0 857600 -389.59617 -389.59617 -0.00037216206 -0.0024382949 0.0018901698 -0.0005683611 -389.59617 0 857700 -389.59617 -389.59617 0.00066959911 0.00065956085 0.00067009351 0.00067914297 -389.59617 0 857800 -389.59617 -389.59617 1.1868907e-06 1.1328207e-06 1.2896038e-06 1.1382476e-06 -389.59617 0 857814 -389.59617 -389.59617 1.6524069e-07 6.597557e-07 7.1592538e-07 -8.7995901e-07 -389.59617 0 Loop time of 0.601762 on 1 procs for 919 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 = -389.594232575 -389.59617135 -389.59617135 Force two-norm initial, final = 0.510216 4.18854e-09 Force max component initial, final = 0.489749 1.04518e-09 Final line search alpha, max atom move = 1 1.04518e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49375 | 0.49375 | 0.49375 | 0.0 | 82.05 Neigh | 0.027225 | 0.027225 | 0.027225 | 0.0 | 4.52 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 3.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.05962 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857814 -389.63608 -389.63608 -65.424466 -26.468183 42.658673 -212.46389 -389.63608 0 857900 -389.63654 -389.63654 -3.4103137 -2.6212799 -1.11112 -6.4985411 -389.63654 0 858000 -389.63654 -389.63654 -2.184188 0.66337857 -2.6597108 -4.5562318 -389.63654 0 858100 -389.63654 -389.63654 -1.7153828 -1.1371132 -3.2082834 -0.80075187 -389.63654 0 858200 -389.63655 -389.63655 -0.05504054 -0.79881732 -0.30775857 0.94145426 -389.63655 0 858300 -389.63655 -389.63655 -0.0038737273 -0.023536117 0.021495205 -0.0095802702 -389.63655 0 858400 -389.63655 -389.63655 -0.00089032487 -0.00058388463 -0.0009326286 -0.0011544614 -389.63655 0 858500 -389.63655 -389.63655 -4.8976823e-06 3.9107333e-06 -1.4139543e-05 -4.4642374e-06 -389.63655 0 858600 -389.63655 -389.63655 -7.6558503e-07 -7.4334947e-07 -8.2015151e-07 -7.3325412e-07 -389.63655 0 858648 -389.63655 -389.63655 6.8590362e-08 7.5664339e-08 6.9159466e-08 6.094728e-08 -389.63655 0 Loop time of 0.717501 on 1 procs for 834 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 = -389.636084162 -389.636548169 -389.636548169 Force two-norm initial, final = 0.265841 1.66494e-10 Force max component initial, final = 0.252239 8.98173e-11 Final line search alpha, max atom move = 1 8.98173e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60591 | 0.60591 | 0.60591 | 0.0 | 84.45 Neigh | 0.016414 | 0.016414 | 0.016414 | 0.0 | 2.29 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 2.78 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.07425 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 858648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858648 -389.65045 -389.65045 -16.178376 -49.856644 56.81163 -55.490113 -389.65045 0 858700 -389.65048 -389.65048 0.42157541 0.19102068 1.1557947 -0.082089178 -389.65048 0 858800 -389.65048 -389.65048 0.6001077 0.52788084 0.94481245 0.3276298 -389.65048 0 858900 -389.65048 -389.65048 0.55384677 0.45986382 0.95839263 0.24328385 -389.65048 0 859000 -389.65048 -389.65048 0.14754262 1.5259552 0.095538235 -1.1788656 -389.65048 0 859100 -389.65048 -389.65048 0.02022698 0.1246617 -0.020112516 -0.043868243 -389.65048 0 859200 -389.65048 -389.65048 0.0073400048 0.018850672 -0.0044043266 0.0075736689 -389.65048 0 859300 -389.65048 -389.65048 0.00161957 0.0082515517 0.0019717291 -0.0053645708 -389.65048 0 859400 -389.65048 -389.65048 -0.00043699571 -0.0002158337 0.00030580228 -0.0014009557 -389.65048 0 859500 -389.65048 -389.65048 -6.0350177e-06 -8.9539847e-06 -7.1682022e-06 -1.9828662e-06 -389.65048 0 859600 -389.65048 -389.65048 -5.7933012e-08 -2.3940837e-07 1.2690307e-07 -6.1293733e-08 -389.65048 0 859647 -389.65048 -389.65048 -7.442944e-09 -3.6944553e-09 -1.0749078e-08 -7.8852984e-09 -389.65048 0 Loop time of 0.634707 on 1 procs for 999 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650450998 -389.650481004 -389.650481004 Force two-norm initial, final = 0.112027 1.73162e-11 Force max component initial, final = 0.0674409 1.27587e-11 Final line search alpha, max atom move = 1 1.27587e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53781 | 0.53781 | 0.53781 | 0.0 | 84.73 Neigh | 0.0042429 | 0.0042429 | 0.0042429 | 0.0 | 0.67 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 3.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.15 Other | | 0.07015 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859647 -389.64298 -389.64298 11.732032 -66.471146 69.981198 31.686043 -389.64298 0 859700 -389.643 -389.643 -0.96839673 -1.1766999 -0.45930047 -1.2691898 -389.643 0 859800 -389.643 -389.643 -0.55059636 -0.92544508 -0.24065131 -0.48569269 -389.643 0 859900 -389.643 -389.643 -0.1910396 -0.58541731 -0.014468021 0.026766534 -389.643 0 860000 -389.643 -389.643 0.69815007 -0.20019162 0.29337442 2.0012674 -389.643 0 860100 -389.643 -389.643 -0.0041708801 -0.01845601 -0.049727201 0.05567057 -389.643 0 860200 -389.643 -389.643 -0.0030103755 -0.0039227608 -0.0057677453 0.00065937951 -389.643 0 860300 -389.643 -389.643 -0.01162786 -0.0059017718 -0.0089734292 -0.020008378 -389.643 0 860400 -389.643 -389.643 1.2806626e-05 -5.7094093e-07 1.5297491e-05 2.3693328e-05 -389.643 0 860500 -389.643 -389.643 -8.7926172e-09 -2.4876691e-08 -1.928012e-08 1.7778959e-08 -389.643 0 860599 -389.643 -389.643 1.1209735e-09 6.7240405e-10 4.3957721e-09 -1.7052557e-09 -389.643 0 Loop time of 0.638149 on 1 procs for 952 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642978754 -389.64299623 -389.64299623 Force two-norm initial, final = 0.120886 6.18239e-12 Force max component initial, final = 0.0830726 5.2177e-12 Final line search alpha, max atom move = 1 5.2177e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54713 | 0.54713 | 0.54713 | 0.0 | 85.74 Neigh | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.14 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 3.66 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.14 Other | | 0.0657 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 860599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860599 -389.6207 -389.6207 20.671395 -97.330091 67.212026 92.132251 -389.6207 0 860600 -389.62071 -389.62071 -43.769495 -53.492253 -38.53668 -39.279553 -389.62071 0 860700 -389.62077 -389.62077 -0.57007727 -0.70743066 -0.89901204 -0.1037891 -389.62077 0 860800 -389.62077 -389.62077 -0.48606175 -1.5262296 0.38978747 -0.32174312 -389.62077 0 860900 -389.62077 -389.62077 -0.35485621 -0.36590324 -0.029983002 -0.66868239 -389.62077 0 861000 -389.62077 -389.62077 0.014504374 -0.034798007 0.26517544 -0.18686431 -389.62077 0 861100 -389.62077 -389.62077 -0.0035715428 -0.0029917549 -0.0032497418 -0.0044731318 -389.62077 0 861177 -389.62077 -389.62077 2.5450483e-05 3.8700585e-05 3.6985212e-05 6.6565053e-07 -389.62077 0 Loop time of 0.404915 on 1 procs for 578 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 = -389.620695675 -389.620772924 -389.620772924 Force two-norm initial, final = 0.179169 6.57128e-08 Force max component initial, final = 0.115539 4.59493e-08 Final line search alpha, max atom move = 1 4.59493e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34171 | 0.34171 | 0.34171 | 0.0 | 84.39 Neigh | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 1.70 Comm | 0.013046 | 0.013046 | 0.013046 | 0.0 | 3.22 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.14 Other | | 0.0426 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 861177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861177 -389.5901 -389.5901 6.0964913 -173.5292 52.277703 139.54097 -389.5901 0 861200 -389.59023 -389.59023 2.1630066 6.7649223 -3.5275612 3.2516588 -389.59023 0 861300 -389.59026 -389.59026 0.29942288 0.19732163 0.74615287 -0.04520585 -389.59026 0 861400 -389.59026 -389.59026 0.36745749 0.16858738 0.52307058 0.41071453 -389.59026 0 861500 -389.59026 -389.59026 0.14771784 0.21834135 0.17647377 0.048338401 -389.59026 0 861600 -389.59026 -389.59026 0.087335674 0.14627659 0.077857919 0.037872509 -389.59026 0 861700 -389.59026 -389.59026 0.083800913 0.025499166 0.14402611 0.081877462 -389.59026 0 861800 -389.59026 -389.59026 0.022451314 0.0159813 0.016367345 0.035005297 -389.59026 0 861900 -389.59026 -389.59026 0.00020733513 0.00058400299 0.00042728832 -0.00038928593 -389.59026 0 862000 -389.59026 -389.59026 -2.5464617e-06 6.011204e-05 2.6032151e-05 -9.3783575e-05 -389.59026 0 862084 -389.59026 -389.59026 -6.9974384e-07 -7.9813419e-07 -4.562899e-06 3.2618017e-06 -389.59026 0 Loop time of 0.64228 on 1 procs for 907 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 = -389.590097863 -389.590262594 -389.590262594 Force two-norm initial, final = 0.273073 7.5877e-09 Force max component initial, final = 0.206 5.41647e-09 Final line search alpha, max atom move = 1 5.41647e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53723 | 0.53723 | 0.53723 | 0.0 | 83.64 Neigh | 0.0062416 | 0.0062416 | 0.0062416 | 0.0 | 0.97 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 3.04 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.14 Other | | 0.07826 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 862084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862084 -389.55642 -389.55642 -21.858151 -237.0174 18.586175 152.85678 -389.55642 0 862100 -389.55657 -389.55657 17.426897 22.010452 12.134448 18.135792 -389.55657 0 862200 -389.55661 -389.55661 -0.69212876 -0.52621451 -0.078672676 -1.4714991 -389.55661 0 862300 -389.55661 -389.55661 -0.4567946 -0.63963048 0.024546928 -0.75530024 -389.55661 0 862400 -389.55661 -389.55661 -0.3070459 -0.10023484 -0.20723715 -0.6136657 -389.55661 0 862500 -389.55661 -389.55661 -0.021373844 -0.019654492 -0.02580038 -0.018666661 -389.55661 0 862600 -389.55661 -389.55661 -0.0014884969 -0.0029010285 -0.005325447 0.0037609847 -389.55661 0 862700 -389.55661 -389.55661 -0.00027995611 -0.00031430223 -0.00023461735 -0.00029094875 -389.55661 0 862800 -389.55661 -389.55661 -1.4739127e-07 -6.486556e-05 1.860157e-05 4.5821816e-05 -389.55661 0 862900 -389.55661 -389.55661 -4.1956664e-07 -3.0452785e-06 2.6781302e-06 -8.9155162e-07 -389.55661 0 862916 -389.55661 -389.55661 3.8054533e-09 4.3644314e-07 -6.8844553e-07 2.6341875e-07 -389.55661 0 Loop time of 0.696686 on 1 procs for 832 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 = -389.556422543 -389.556607285 -389.556607285 Force two-norm initial, final = 0.336594 1.06512e-09 Force max component initial, final = 0.281372 8.17233e-10 Final line search alpha, max atom move = 1 8.17233e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60274 | 0.60274 | 0.60274 | 0.0 | 86.52 Neigh | 0.0056629 | 0.0056629 | 0.0056629 | 0.0 | 0.81 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 2.58 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.12 Other | | 0.06927 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 862916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862916 -389.52191 -389.52191 -36.191203 -214.47163 -33.130169 139.02819 -389.52191 0 863000 -389.52208 -389.52208 -0.89132714 -0.70161101 -2.4394873 0.46711692 -389.52208 0 863100 -389.52208 -389.52208 0.20120599 0.21917526 0.14211523 0.24232748 -389.52208 0 863200 -389.52208 -389.52208 0.10803618 0.1302823 0.079993138 0.11383309 -389.52208 0 863300 -389.52208 -389.52208 -0.0099359369 -0.017486798 -0.010754707 -0.0015663063 -389.52208 0 863326 -389.52208 -389.52208 0.0042980843 0.0043886891 0.0048344094 0.0036711544 -389.52208 0 Loop time of 0.278776 on 1 procs for 410 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 = -389.521913471 -389.522084167 -389.522084167 Force two-norm initial, final = 0.306829 9.34443e-06 Force max component initial, final = 0.254602 5.73902e-06 Final line search alpha, max atom move = 1 5.73902e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23329 | 0.23329 | 0.23329 | 0.0 | 83.68 Neigh | 0.0064137 | 0.0064137 | 0.0064137 | 0.0 | 2.30 Comm | 0.0090985 | 0.0090985 | 0.0090985 | 0.0 | 3.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.14 Other | | 0.0295 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 863326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863326 -389.48989 -389.48989 -7.8652501 -58.932019 -67.007491 102.34376 -389.48989 0 863400 -389.48999 -389.48999 1.743837 1.5662858 1.8436912 1.8215339 -389.48999 0 863500 -389.48999 -389.48999 -0.13423737 -0.43540739 0.48481791 -0.45212262 -389.48999 0 863600 -389.48999 -389.48999 -0.30685982 -0.1581612 -0.13107551 -0.63134274 -389.48999 0 863700 -389.48999 -389.48999 0.00034891485 -0.0044676604 -0.0012695536 0.0067839585 -389.48999 0 863800 -389.48999 -389.48999 0.039250266 0.044066363 0.050170581 0.023513853 -389.48999 0 863900 -389.48999 -389.48999 -7.8775248e-05 -0.00010639095 -6.8919973e-05 -6.1014825e-05 -389.48999 0 864000 -389.48999 -389.48999 -5.5017441e-06 -5.2901355e-06 -5.2356889e-06 -5.979408e-06 -389.48999 0 864100 -389.48999 -389.48999 2.3848183e-09 -1.1060705e-08 1.1351289e-08 6.8638704e-09 -389.48999 0 864200 -389.48999 -389.48999 2.300698e-08 2.0621448e-08 1.9245833e-08 2.9153658e-08 -389.48999 0 864300 -389.48999 -389.48999 2.3535365e-09 1.9435008e-09 2.4611142e-09 2.6559944e-09 -389.48999 0 864392 -389.48999 -389.48999 1.491642e-09 -1.4183193e-09 2.9510153e-09 2.9422299e-09 -389.48999 0 Loop time of 0.74663 on 1 procs for 1066 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489894758 -389.4899906 -389.4899906 Force two-norm initial, final = 0.16277 5.65817e-12 Force max component initial, final = 0.121491 3.50354e-12 Final line search alpha, max atom move = 1 3.50354e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63804 | 0.63804 | 0.63804 | 0.0 | 85.46 Neigh | 0.0084357 | 0.0084357 | 0.0084357 | 0.0 | 1.13 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 3.09 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.14 Other | | 0.07591 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 864392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864392 -389.46583 -389.46583 84.30128 178.51397 -55.840354 130.23022 -389.46583 0 864400 -389.46594 -389.46594 17.90095 13.174314 19.080128 21.448407 -389.46594 0 864500 -389.46601 -389.46601 -0.13909819 -0.29444085 -0.048743482 -0.074110219 -389.46601 0 864600 -389.46601 -389.46601 0.23297607 0.25382222 0.33831374 0.10679227 -389.46601 0 864700 -389.46601 -389.46601 0.015526802 -0.054959096 0.091946856 0.0095926449 -389.46601 0 864800 -389.46601 -389.46601 0.021890737 0.019291499 0.025725096 0.020655616 -389.46601 0 864895 -389.46601 -389.46601 0.0012122445 -0.0018805474 0.00078031546 0.0047369655 -389.46601 0 Loop time of 0.497565 on 1 procs for 503 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 = -389.465830221 -389.466008036 -389.466008036 Force two-norm initial, final = 0.272272 6.15737e-06 Force max component initial, final = 0.211914 5.62335e-06 Final line search alpha, max atom move = 1 5.62335e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38498 | 0.38498 | 0.38498 | 0.0 | 77.37 Neigh | 0.018219 | 0.018219 | 0.018219 | 0.0 | 3.66 Comm | 0.011169 | 0.011169 | 0.011169 | 0.0 | 2.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.08261 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 864895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864895 -389.45071 -389.45071 31.04087 32.660316 -44.73249 105.19478 -389.45071 0 864900 -389.45073 -389.45073 56.550917 43.019307 20.775365 105.85808 -389.45073 0 865000 -389.45078 -389.45078 -0.1935078 -0.31512889 -2.3321148 2.0667203 -389.45078 0 865100 -389.45078 -389.45078 0.36239949 0.68034237 0.48824516 -0.08138906 -389.45078 0 865200 -389.45078 -389.45078 0.0050021458 0.011576554 0.0043593019 -0.0009294181 -389.45078 0 865300 -389.45078 -389.45078 0.0047375484 0.0026672192 0.0071171473 0.0044282787 -389.45078 0 865400 -389.45078 -389.45078 -0.0003803926 -0.00069428046 -0.00050255924 5.5661905e-05 -389.45078 0 865500 -389.45078 -389.45078 5.3898957e-05 8.6754426e-06 5.26329e-05 0.00010038853 -389.45078 0 865600 -389.45078 -389.45078 -1.3212282e-06 5.6299064e-05 1.3529184e-05 -7.3791933e-05 -389.45078 0 865615 -389.45078 -389.45078 -4.7707397e-07 -4.4602275e-07 -1.3021146e-07 -8.5498769e-07 -389.45078 0 Loop time of 0.483725 on 1 procs for 720 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 = -389.450711375 -389.450781147 -389.450781147 Force two-norm initial, final = 0.141957 4.39246e-08 Force max component initial, final = 0.124893 8.78931e-09 Final line search alpha, max atom move = 1 8.78931e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40507 | 0.40507 | 0.40507 | 0.0 | 83.74 Neigh | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 1.93 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.33 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.05239 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 865615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865615 -389.43607 -389.43607 39.504034 10.673117 -10.289189 118.12817 -389.43607 0 865700 -389.43614 -389.43614 -0.97374264 0.18642951 -3.1719064 0.064248948 -389.43614 0 865800 -389.43614 -389.43614 -0.39357116 -0.89598098 -0.75434658 0.46961408 -389.43614 0 865900 -389.43614 -389.43614 0.73606365 -0.1169663 1.4248465 0.90031075 -389.43614 0 866000 -389.43614 -389.43614 -0.59215705 -0.11918513 0.049027607 -1.7063136 -389.43614 0 866100 -389.43614 -389.43614 -0.042117884 -0.057173293 -0.15309522 0.083914862 -389.43614 0 866200 -389.43614 -389.43614 -0.002512694 0.0053463917 -0.0074535199 -0.0054309539 -389.43614 0 866300 -389.43614 -389.43614 -0.008812927 -0.0095008065 -0.0095066054 -0.0074313691 -389.43614 0 866400 -389.43614 -389.43614 -7.9670163e-07 -3.7869363e-06 -1.3241832e-06 2.7210146e-06 -389.43614 0 866500 -389.43614 -389.43614 -5.7919092e-07 -7.9120796e-07 -3.6783259e-07 -5.785322e-07 -389.43614 0 866600 -389.43614 -389.43614 1.208195e-09 2.0223708e-09 2.2644567e-09 -6.6224258e-10 -389.43614 0 866611 -389.43614 -389.43614 2.0254305e-08 2.0717338e-08 2.0555928e-08 1.9489648e-08 -389.43614 0 Loop time of 0.629572 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436065028 -389.436144528 -389.436144528 Force two-norm initial, final = 0.142269 4.20534e-11 Force max component initial, final = 0.140255 2.45995e-11 Final line search alpha, max atom move = 1 2.45995e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52399 | 0.52399 | 0.52399 | 0.0 | 83.23 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 2.28 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 3.45 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.14 Other | | 0.0684 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866611 -389.42354 -389.42354 -6.0460125 -130.40413 11.840709 100.42539 -389.42354 0 866700 -389.4236 -389.4236 -0.41373818 -0.92768239 -0.18853535 -0.1249968 -389.4236 0 866800 -389.42361 -389.42361 -0.17932685 -0.36262914 -0.21828042 0.042929001 -389.42361 0 866900 -389.42361 -389.42361 -0.074201265 -0.033602933 -0.098649103 -0.090351759 -389.42361 0 867000 -389.42361 -389.42361 -0.033862854 -0.035468436 -0.043086083 -0.023034043 -389.42361 0 867100 -389.42361 -389.42361 -0.00048755899 0.00059515276 -0.00070203855 -0.0013557912 -389.42361 0 867200 -389.42361 -389.42361 -1.1504567e-05 1.4148433e-05 -2.4170549e-05 -2.4491584e-05 -389.42361 0 867300 -389.42361 -389.42361 -1.9505522e-09 4.1252168e-08 -1.3232352e-08 -3.3871473e-08 -389.42361 0 867400 -389.42361 -389.42361 -5.3708559e-08 -3.8330756e-08 -7.8741193e-08 -4.405373e-08 -389.42361 0 867464 -389.42361 -389.42361 -9.8241408e-10 9.1620163e-10 -3.2808967e-09 -5.8254718e-10 -389.42361 0 Loop time of 0.536795 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423539198 -389.423605581 -389.423605581 Force two-norm initial, final = 0.196304 5.88221e-12 Force max component initial, final = 0.15484 3.89563e-12 Final line search alpha, max atom move = 1 3.89563e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45241 | 0.45241 | 0.45241 | 0.0 | 84.28 Neigh | 0.006649 | 0.006649 | 0.006649 | 0.0 | 1.24 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 3.38 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.15 Other | | 0.05863 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 867464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867464 -389.42103 -389.42103 -6.3220775 -146.21154 31.580017 95.66529 -389.42103 0 867500 -389.42109 -389.42109 5.5738375 -0.534893 3.7894893 13.466916 -389.42109 0 867600 -389.4211 -389.4211 0.41161491 0.26813809 -0.70472632 1.671433 -389.4211 0 867700 -389.4211 -389.4211 -1.9054831 -1.9617168 -3.0415973 -0.71313508 -389.4211 0 867800 -389.4211 -389.4211 -0.28184815 -0.56489738 -0.20654458 -0.074102473 -389.4211 0 867900 -389.4211 -389.4211 0.0062111926 0.013241422 -0.0044533596 0.0098455157 -389.4211 0 868000 -389.4211 -389.4211 -0.02371521 -0.039881749 -0.021877252 -0.0093866288 -389.4211 0 868100 -389.4211 -389.4211 -0.0030099388 -0.0036332859 -0.0027946918 -0.0026018387 -389.4211 0 Loop time of 0.400721 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421028047 -389.421096979 -389.421096979 Force two-norm initial, final = 0.211347 6.58803e-06 Force max component initial, final = 0.17361 4.31499e-06 Final line search alpha, max atom move = 1 4.31499e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33796 | 0.33796 | 0.33796 | 0.0 | 84.34 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 1.19 Comm | 0.013379 | 0.013379 | 0.013379 | 0.0 | 3.34 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.15 Other | | 0.04389 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 868100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868100 -389.42594 -389.42594 85.245267 65.881772 44.696997 145.15703 -389.42594 0 868200 -389.42605 -389.42605 -0.63712939 -0.4614511 -1.5428865 0.092949381 -389.42605 0 868300 -389.42605 -389.42605 -0.0024957345 -0.0212417 0.086763887 -0.07300939 -389.42605 0 868400 -389.42605 -389.42605 -0.00041916174 0.0012197708 0.0025858566 -0.0050631126 -389.42605 0 868500 -389.42605 -389.42605 8.6834141e-05 5.508332e-05 0.00013183463 7.3584479e-05 -389.42605 0 868556 -389.42605 -389.42605 -2.19365e-08 -7.1497833e-06 1.6659732e-06 5.4180007e-06 -389.42605 0 Loop time of 0.286937 on 1 procs for 456 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425935942 -389.426047317 -389.426047317 Force two-norm initial, final = 0.197342 1.0913e-08 Force max component initial, final = 0.172358 8.49039e-09 Final line search alpha, max atom move = 1 8.49039e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23952 | 0.23952 | 0.23952 | 0.0 | 83.48 Neigh | 0.0068247 | 0.0068247 | 0.0068247 | 0.0 | 2.38 Comm | 0.0096452 | 0.0096452 | 0.0096452 | 0.0 | 3.36 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.15 Other | | 0.03044 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 24 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 : 868556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868556 -389.43399 -389.43399 155.63828 206.80126 43.415766 216.69782 -389.43399 0 868600 -389.43429 -389.43429 0.3295837 1.5971265 2.352607 -2.9609824 -389.43429 0 868700 -389.43432 -389.43432 -0.84378122 0.20265184 -2.1182109 -0.61578462 -389.43432 0 868800 -389.43432 -389.43432 -0.71117472 -1.0385163 -0.81269295 -0.28231493 -389.43432 0 868900 -389.43432 -389.43432 -0.87918164 -1.0491064 -1.40032 -0.18811852 -389.43432 0 869000 -389.43432 -389.43432 -0.027078806 -0.11440517 0.056746561 -0.02357781 -389.43432 0 869100 -389.43432 -389.43432 -0.10189709 -0.10956451 -0.088468311 -0.10765845 -389.43432 0 869200 -389.43432 -389.43432 -0.1038202 -0.11689481 -0.13987945 -0.054686324 -389.43432 0 869300 -389.43432 -389.43432 -0.0063741697 -0.026663909 -0.028618272 0.036159672 -389.43432 0 869400 -389.43432 -389.43432 -3.5386622e-05 -6.4977746e-05 -3.9614248e-05 -1.5678715e-06 -389.43432 0 869500 -389.43432 -389.43432 1.7397777e-05 2.3505647e-05 3.6667219e-06 2.5020963e-05 -389.43432 0 869531 -389.43432 -389.43432 1.4214801e-07 3.0038844e-07 1.8607187e-07 -6.0016301e-08 -389.43432 0 Loop time of 0.625828 on 1 procs for 975 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 = -389.433993949 -389.434319154 -389.434319154 Force two-norm initial, final = 0.360664 1.25515e-09 Force max component initial, final = 0.257336 3.56743e-10 Final line search alpha, max atom move = 1 3.56743e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52217 | 0.52217 | 0.52217 | 0.0 | 83.44 Neigh | 0.016774 | 0.016774 | 0.016774 | 0.0 | 2.68 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 3.36 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.15 Other | | 0.06475 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 869531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869531 -389.44421 -389.44421 169.27976 205.18512 21.94522 280.70895 -389.44421 0 869600 -389.44479 -389.44479 -55.286807 -40.223016 -75.106343 -50.531062 -389.44479 0 869700 -389.44482 -389.44482 0.15698374 3.1263469 -1.4529643 -1.2024313 -389.44482 0 869800 -389.44482 -389.44482 -0.12934519 0.11220657 0.10241249 -0.60265461 -389.44482 0 869900 -389.44482 -389.44482 0.033313381 0.084802564 0.025383126 -0.010245548 -389.44482 0 870000 -389.44482 -389.44482 -0.004659108 -0.0058146859 -0.0030293498 -0.0051332882 -389.44482 0 870100 -389.44482 -389.44482 0.000325929 -0.00032782024 0.0028067511 -0.0015011439 -389.44482 0 870200 -389.44482 -389.44482 7.534748e-07 5.5691251e-06 -1.9384642e-06 -1.3702365e-06 -389.44482 0 870258 -389.44482 -389.44482 -2.350815e-07 -5.2941558e-07 1.0675055e-07 -2.8257947e-07 -389.44482 0 Loop time of 0.491673 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444210417 -389.444818688 -389.444818688 Force two-norm initial, final = 0.41559 2.45383e-09 Force max component initial, final = 0.333427 6.2893e-10 Final line search alpha, max atom move = 1 6.2893e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 83.13 Neigh | 0.011376 | 0.011376 | 0.011376 | 0.0 | 2.31 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 3.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.15 Other | | 0.05387 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 870258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870258 -389.45532 -389.45532 154.07492 130.86777 11.612065 319.74491 -389.45532 0 870300 -389.45594 -389.45594 -45.818732 -29.27673 -37.529068 -70.650398 -389.45594 0 870400 -389.4561 -389.4561 2.733991 4.3643725 1.0813371 2.7562634 -389.4561 0 870500 -389.45611 -389.45611 -0.015610778 -0.10224796 0.18255134 -0.12713572 -389.45611 0 870600 -389.45611 -389.45611 0.062142212 0.085696221 0.040144156 0.060586258 -389.45611 0 870700 -389.45611 -389.45611 -0.00018263931 3.3532399e-05 4.3384705e-05 -0.00062483503 -389.45611 0 870800 -389.45611 -389.45611 -2.914908e-06 -2.7800382e-06 -2.46058e-06 -3.5041058e-06 -389.45611 0 870900 -389.45611 -389.45611 2.9508631e-08 2.7951389e-08 2.19142e-08 3.8660303e-08 -389.45611 0 871000 -389.45611 -389.45611 1.148628e-08 6.0837938e-09 2.3901974e-08 4.4730707e-09 -389.45611 0 871100 -389.45611 -389.45611 -2.9159679e-09 -3.2838532e-09 -3.4131582e-09 -2.0508923e-09 -389.45611 0 871108 -389.45611 -389.45611 -9.3068558e-09 -1.5249223e-08 -7.659709e-09 -5.0116355e-09 -389.45611 0 Loop time of 0.55422 on 1 procs for 850 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 = -389.455315797 -389.456106657 -389.456106657 Force two-norm initial, final = 0.412475 2.12251e-11 Force max component initial, final = 0.379902 1.81234e-11 Final line search alpha, max atom move = 1 1.81234e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44758 | 0.44758 | 0.44758 | 0.0 | 80.76 Neigh | 0.029246 | 0.029246 | 0.029246 | 0.0 | 5.28 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 3.53 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.14 Other | | 0.05691 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871108 -389.46492 -389.46492 174.79993 88.904751 30.022747 405.4723 -389.46492 0 871200 -389.46619 -389.46619 29.573407 25.647577 21.440804 41.631839 -389.46619 0 871300 -389.46624 -389.46624 0.36458277 0.83565968 0.38294861 -0.12485999 -389.46624 0 871400 -389.46624 -389.46624 0.83678834 0.11785888 1.2466003 1.1459058 -389.46624 0 871500 -389.46624 -389.46624 0.094174388 0.077741475 0.09738781 0.10739388 -389.46624 0 871600 -389.46624 -389.46624 -0.0016179565 0.00055944434 -0.0043153442 -0.0010979698 -389.46624 0 871606 -389.46624 -389.46624 -0.0022758028 -0.0032914479 -0.00011550794 -0.0034204525 -389.46624 0 Loop time of 0.347825 on 1 procs for 498 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 = -389.464918724 -389.466236638 -389.466236638 Force two-norm initial, final = 0.496879 6.73255e-06 Force max component initial, final = 0.48191 4.06431e-06 Final line search alpha, max atom move = 1 4.06431e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26524 | 0.26524 | 0.26524 | 0.0 | 76.26 Neigh | 0.033665 | 0.033665 | 0.033665 | 0.0 | 9.68 Comm | 0.012998 | 0.012998 | 0.012998 | 0.0 | 3.74 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.14 Other | | 0.03536 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 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 : 871606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871606 -389.46825 -389.46825 5.349596 -21.586926 28.089606 9.5461072 -389.46825 0 871700 -389.46825 -389.46825 0.0016806947 0.003788319 0.0021147264 -0.00086096133 -389.46825 0 871800 -389.46825 -389.46825 0.00028956986 -0.001466316 -0.00026154348 0.002596569 -389.46825 0 871900 -389.46825 -389.46825 -7.7904207e-05 -6.7281015e-05 -0.00021910326 5.2671656e-05 -389.46825 0 872000 -389.46825 -389.46825 -1.1043308e-06 -9.5390206e-07 -5.4861061e-07 -1.8104798e-06 -389.46825 0 872067 -389.46825 -389.46825 2.1874978e-08 2.5167374e-08 2.4395314e-08 1.6062245e-08 -389.46825 0 Loop time of 0.358335 on 1 procs for 461 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468250774 -389.468252499 -389.468252499 Force two-norm initial, final = 0.043671 8.11361e-11 Force max component initial, final = 0.0333971 2.99241e-11 Final line search alpha, max atom move = 1 2.99241e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29855 | 0.29855 | 0.29855 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098782 | 0.0098782 | 0.0098782 | 0.0 | 2.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.12 Other | | 0.04938 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14301 Ave neighs/atom = 123.284 Neighbor 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 : 872067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872067 -389.45589 -389.45589 -145.56931 -114.57537 10.743537 -332.87608 -389.45589 0 872100 -389.45655 -389.45655 8.6700157 21.328572 6.918503 -2.237028 -389.45655 0 872200 -389.45685 -389.45685 0.2559654 0.24515542 0.79259368 -0.26985289 -389.45685 0 872300 -389.45685 -389.45685 0.10793787 0.23923127 0.034620814 0.049961516 -389.45685 0 872400 -389.45685 -389.45685 0.038733215 0.084821668 0.11781123 -0.086433256 -389.45685 0 872500 -389.45685 -389.45685 0.054885995 0.10852583 0.097589748 -0.041457594 -389.45685 0 872600 -389.45685 -389.45685 0.018756839 0.0089566142 0.074159867 -0.026845965 -389.45685 0 872700 -389.45685 -389.45685 -0.0026200455 -0.012139028 0.026167835 -0.021888944 -389.45685 0 872800 -389.45685 -389.45685 0.0030723958 -0.010740303 0.011230095 0.0087273957 -389.45685 0 872900 -389.45685 -389.45685 -0.00051686907 -0.0004924104 -0.00034799018 -0.00071020663 -389.45685 0 873000 -389.45685 -389.45685 2.292541e-06 1.9873976e-06 2.8591047e-06 2.0311205e-06 -389.45685 0 873043 -389.45685 -389.45685 -2.3091973e-07 -1.8897629e-08 -6.3039865e-07 -4.3462919e-08 -389.45685 0 Loop time of 0.642225 on 1 procs for 976 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 = -389.455891217 -389.456854572 -389.456854572 Force two-norm initial, final = 0.420443 8.63984e-10 Force max component initial, final = 0.395776 7.49128e-10 Final line search alpha, max atom move = 1 7.49128e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51221 | 0.51221 | 0.51221 | 0.0 | 79.76 Neigh | 0.037538 | 0.037538 | 0.037538 | 0.0 | 5.84 Comm | 0.023242 | 0.023242 | 0.023242 | 0.0 | 3.62 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.14 Other | | 0.06817 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 873043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873043 -389.42814 -389.42814 -131.51142 -125.48316 8.3813858 -277.43249 -389.42814 0 873100 -389.4286 -389.4286 2.3607843 0.53725555 4.8809669 1.6641305 -389.4286 0 873200 -389.42865 -389.42865 -2.7656265 -7.6316925 6.9097138 -7.5749008 -389.42865 0 873300 -389.42865 -389.42865 -0.028614618 -0.023292425 -0.043514615 -0.019036812 -389.42865 0 873400 -389.42865 -389.42865 -0.058052657 -0.05573384 -0.05939113 -0.059033 -389.42865 0 873500 -389.42865 -389.42865 0.00011190632 -0.00087597142 0.0022720724 -0.001060382 -389.42865 0 873600 -389.42865 -389.42865 7.9800358e-08 1.3561456e-05 -3.500356e-05 2.1681505e-05 -389.42865 0 873700 -389.42865 -389.42865 4.7767257e-08 6.2621522e-07 1.6371914e-07 -6.4663259e-07 -389.42865 0 873800 -389.42865 -389.42865 -2.5339224e-08 -2.7490493e-08 -2.2862807e-08 -2.5664372e-08 -389.42865 0 873892 -389.42865 -389.42865 2.0915801e-09 -4.0861688e-10 3.5628641e-09 3.1204931e-09 -389.42865 0 Loop time of 0.816288 on 1 procs for 849 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 = -389.428137488 -389.428651386 -389.428651386 Force two-norm initial, final = 0.363827 6.31505e-12 Force max component initial, final = 0.32974 4.23302e-12 Final line search alpha, max atom move = 1 4.23302e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62495 | 0.62495 | 0.62495 | 0.0 | 76.56 Neigh | 0.024742 | 0.024742 | 0.024742 | 0.0 | 3.03 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 2.72 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.1435 | | | 17.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 84 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 : 873892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873892 -389.37558 -389.37558 -34.257123 -108.97158 2.6376706 3.5625424 -389.37558 0 873900 -389.37599 -389.37599 -12.706797 -25.946086 6.1088403 -18.283146 -389.37599 0 874000 -389.37602 -389.37602 -0.50396934 -0.4379016 -0.59646937 -0.47753706 -389.37602 0 874100 -389.37602 -389.37602 -0.27190974 -0.24601416 -0.32034107 -0.24937398 -389.37602 0 874200 -389.37602 -389.37602 -0.18911271 -0.097103608 -0.12258852 -0.34764601 -389.37602 0 874300 -389.37602 -389.37602 -0.00020870165 0.0022327413 -0.0077609345 0.0049020882 -389.37602 0 874400 -389.37602 -389.37602 -0.00018434441 -0.00019932937 -0.00029994651 -5.375734e-05 -389.37602 0 874500 -389.37602 -389.37602 -2.8823994e-07 -1.4759728e-06 5.5003897e-06 -4.8891367e-06 -389.37602 0 874600 -389.37602 -389.37602 -8.1293329e-09 -8.6252175e-09 -1.0371646e-08 -5.3911356e-09 -389.37602 0 874700 -389.37602 -389.37602 1.86173e-08 3.021984e-08 -8.5219494e-09 3.4154008e-08 -389.37602 0 874734 -389.37602 -389.37602 1.8796325e-09 2.9676754e-09 2.236379e-10 2.4475841e-09 -389.37602 0 Loop time of 0.4987 on 1 procs for 842 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 = -389.375575993 -389.376019041 -389.376019041 Force two-norm initial, final = 0.15437 5.34426e-12 Force max component initial, final = 0.129486 3.52681e-12 Final line search alpha, max atom move = 1 3.52681e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41728 | 0.41728 | 0.41728 | 0.0 | 83.67 Neigh | 0.0042553 | 0.0042553 | 0.0042553 | 0.0 | 0.85 Comm | 0.016082 | 0.016082 | 0.016082 | 0.0 | 3.22 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.14 Other | | 0.06022 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 874734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874734 -389.29439 -389.29439 105.76683 -27.145228 5.0526245 339.39311 -389.29439 0 874800 -389.29698 -389.29698 -4.3533837 -5.4429798 -3.9261677 -3.6910034 -389.29698 0 874900 -389.297 -389.297 1.2524412 1.0178189 1.0249202 1.7145845 -389.297 0 875000 -389.29701 -389.29701 1.3234633 -0.017000013 2.1052562 1.8821337 -389.29701 0 875100 -389.29701 -389.29701 -0.40627191 -1.0335297 -1.0228596 0.8375736 -389.29701 0 875200 -389.29701 -389.29701 0.076504793 -0.21525034 0.26556449 0.17920023 -389.29701 0 875300 -389.29701 -389.29701 0.044532348 -0.014230642 0.050571974 0.097255711 -389.29701 0 875400 -389.29701 -389.29701 0.10345177 0.14282955 0.095383183 0.072142583 -389.29701 0 875500 -389.29701 -389.29701 0.013013783 0.027940194 0.0065568815 0.0045442754 -389.29701 0 875600 -389.29701 -389.29701 0.00014104747 0.0003049783 4.5803749e-05 7.2360369e-05 -389.29701 0 875646 -389.29701 -389.29701 0.00031553676 0.000368017 0.00028053376 0.00029805952 -389.29701 0 Loop time of 0.63245 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 = -389.294391759 -389.297009552 -389.297009552 Force two-norm initial, final = 0.443659 7.51528e-07 Force max component initial, final = 0.403275 4.37485e-07 Final line search alpha, max atom move = 1 4.37485e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 82.12 Neigh | 0.021641 | 0.021641 | 0.021641 | 0.0 | 3.42 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 3.43 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.14 Other | | 0.06864 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 875646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875646 -389.19299 -389.19299 236.43965 68.102347 43.313531 597.90306 -389.19299 0 875700 -389.19803 -389.19803 -1.4000424 -3.3812821 -2.2149851 1.3961399 -389.19803 0 875800 -389.19814 -389.19814 0.45007708 0.29192943 0.19604776 0.86225406 -389.19814 0 875900 -389.19814 -389.19814 0.41537935 0.50120169 0.86850867 -0.12357232 -389.19814 0 876000 -389.19814 -389.19814 -0.31608821 -0.51480207 -1.0664704 0.63300784 -389.19814 0 876100 -389.19814 -389.19814 -0.034747439 -0.043894636 -0.03830796 -0.022039723 -389.19814 0 876200 -389.19814 -389.19814 -0.00031657542 -0.0003561661 -0.00028666058 -0.00030689959 -389.19814 0 876300 -389.19814 -389.19814 -0.00028912377 -0.0003047302 -0.00031978855 -0.00024285256 -389.19814 0 876317 -389.19814 -389.19814 0.00033465489 0.00033420579 0.00038413487 0.00028562402 -389.19814 0 Loop time of 0.660678 on 1 procs for 671 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 = -389.192987818 -389.198143483 -389.198143483 Force two-norm initial, final = 0.761266 6.94677e-07 Force max component initial, final = 0.710588 4.56651e-07 Final line search alpha, max atom move = 1 4.56651e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54101 | 0.54101 | 0.54101 | 0.0 | 81.89 Neigh | 0.030136 | 0.030136 | 0.030136 | 0.0 | 4.56 Comm | 0.038097 | 0.038097 | 0.038097 | 0.0 | 5.77 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.10 Other | | 0.05063 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 876317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876317 -389.08118 -389.08118 334.44343 207.31137 82.860799 713.15813 -389.08118 0 876400 -389.08811 -389.08811 0.88243139 0.87805406 0.87508404 0.89415608 -389.08811 0 876500 -389.08814 -389.08814 -0.11534899 -0.36104745 0.28272321 -0.26772273 -389.08814 0 876600 -389.08814 -389.08814 -0.8323065 -1.0423059 -0.90836297 -0.54625063 -389.08814 0 876700 -389.08814 -389.08814 -0.63331114 -0.78910865 -0.54021977 -0.57060499 -389.08814 0 876800 -389.08814 -389.08814 -0.029630825 -0.012133918 -0.024434874 -0.052323684 -389.08814 0 876900 -389.08814 -389.08814 -0.00025378084 -0.0016883577 0.00027769071 0.00064932442 -389.08814 0 877000 -389.08814 -389.08814 -5.5602095e-05 -4.3663579e-05 -0.00014024161 1.7098901e-05 -389.08814 0 877046 -389.08814 -389.08814 -0.0002807607 0.00049962797 -0.00062321294 -0.00071869714 -389.08814 0 Loop time of 0.619345 on 1 procs for 729 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 = -389.081183962 -389.088141978 -389.088141978 Force two-norm initial, final = 0.939516 1.28181e-06 Force max component initial, final = 0.847846 8.54444e-07 Final line search alpha, max atom move = 1 8.54444e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49343 | 0.49343 | 0.49343 | 0.0 | 79.67 Neigh | 0.041296 | 0.041296 | 0.041296 | 0.0 | 6.67 Comm | 0.017064 | 0.017064 | 0.017064 | 0.0 | 2.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.11 Other | | 0.06676 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 95 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 : 877046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877046 -388.96816 -388.96816 436.99373 327.38278 135.20479 848.39364 -388.96816 0 877100 -388.97696 -388.97696 -21.348141 -21.912112 -23.216334 -18.915977 -388.97696 0 877200 -388.9772 -388.9772 1.3218851 9.5687875 8.3934955 -13.996628 -388.9772 0 877300 -388.97721 -388.97721 1.1245243 0.71481933 2.5824434 0.076310301 -388.97721 0 877400 -388.97721 -388.97721 -0.6277526 -0.10832755 0.67336866 -2.4482989 -388.97721 0 877500 -388.97721 -388.97721 0.016440295 0.025871372 -0.0041340691 0.027583583 -388.97721 0 877600 -388.97721 -388.97721 0.014755703 0.063946085 0.012974924 -0.032653899 -388.97721 0 877700 -388.97721 -388.97721 0.026850942 0.050321483 0.029182272 0.0010490722 -388.97721 0 877800 -388.97721 -388.97721 0.0077805934 0.0033221848 0.0053489873 0.014670608 -388.97721 0 877900 -388.97721 -388.97721 6.0574225e-07 4.9597854e-05 -3.2593432e-05 -1.5187195e-05 -388.97721 0 878000 -388.97721 -388.97721 5.2090742e-12 2.9111985e-08 -6.6959314e-07 6.4049678e-07 -388.97721 0 878100 -388.97721 -388.97721 -1.3625414e-10 3.0642737e-09 9.560286e-10 -4.4290647e-09 -388.97721 0 878115 -388.97721 -388.97721 1.3463278e-09 1.0470924e-09 7.1703603e-11 2.9201872e-09 -388.97721 0 Loop time of 1.09128 on 1 procs for 1069 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 = -388.968162255 -388.977208381 -388.977208381 Force two-norm initial, final = 1.14532 7.10981e-12 Force max component initial, final = 1.00908 3.47353e-12 Final line search alpha, max atom move = 1 3.47353e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8356 | 0.8356 | 0.8356 | 0.0 | 76.57 Neigh | 0.078622 | 0.078622 | 0.078622 | 0.0 | 7.20 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 3.31 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.09 Other | | 0.1397 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 106 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 : 878115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878115 -388.86003 -388.86003 422.75497 290.79867 105.96817 871.49806 -388.86003 0 878200 -388.86942 -388.86942 -21.144996 -12.866456 -31.529499 -19.039032 -388.86942 0 878300 -388.86955 -388.86955 0.18207862 0.68598946 -0.2392045 0.099450905 -388.86955 0 878400 -388.86955 -388.86955 -0.092480236 -0.19687729 -0.40283791 0.3222745 -388.86955 0 878500 -388.86955 -388.86955 -0.026436805 0.085693061 -0.8382333 0.67322982 -388.86955 0 878600 -388.86955 -388.86955 -0.0027754781 0.054348583 -0.14550028 0.082825259 -388.86955 0 878700 -388.86955 -388.86955 0.0045387515 -0.047252513 0.012200157 0.04866861 -388.86955 0 878800 -388.86955 -388.86955 0.0036082622 0.014625793 -0.081906659 0.078105653 -388.86955 0 878900 -388.86955 -388.86955 0.023745171 0.023405941 0.025766734 0.022062837 -388.86955 0 879000 -388.86955 -388.86955 0.00018936988 0.0012939867 0.0014288009 -0.0021546779 -388.86955 0 879100 -388.86955 -388.86955 2.5339393e-05 -0.00015812178 0.0002859576 -5.1817643e-05 -388.86955 0 879200 -388.86955 -388.86955 6.6512291e-07 -6.1974545e-06 -5.3334982e-06 1.3526321e-05 -388.86955 0 879300 -388.86955 -388.86955 -3.3296508e-08 -1.5479318e-07 5.4297564e-08 6.060895e-10 -388.86955 0 879330 -388.86955 -388.86955 -1.1282624e-10 1.4592991e-08 -7.0766634e-08 5.5835164e-08 -388.86955 0 Loop time of 1.1441 on 1 procs for 1215 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 = -388.860033813 -388.86955481 -388.86955481 Force two-norm initial, final = 1.15118 1.09317e-10 Force max component initial, final = 1.03717 8.42685e-11 Final line search alpha, max atom move = 1 8.42685e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96473 | 0.96473 | 0.96473 | 0.0 | 84.32 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.04 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 2.28 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.10 Other | | 0.1399 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879330 -388.75719 -388.75719 424.7203 288.34692 106.82211 878.99188 -388.75719 0 879400 -388.76761 -388.76761 -5.9527745 6.6842064 -9.2777757 -15.264754 -388.76761 0 879500 -388.76784 -388.76784 -4.5554191 -11.408135 -1.9308721 -0.32724957 -388.76784 0 879600 -388.76785 -388.76785 -1.0543799 -1.8325702 -0.84064791 -0.48992169 -388.76785 0 879700 -388.76785 -388.76785 -0.075357822 -0.0067288517 -0.41126143 0.19191682 -388.76785 0 879800 -388.76785 -388.76785 -0.0055444671 -0.0061243021 -0.0066119417 -0.0038971575 -388.76785 0 879900 -388.76785 -388.76785 0.0011453964 0.002182592 0.0073912532 -0.0061376559 -388.76785 0 880000 -388.76785 -388.76785 -0.0010364083 -0.003098584 0.00033038414 -0.00034102508 -388.76785 0 880100 -388.76785 -388.76785 1.375268e-07 9.2904386e-06 7.0870255e-06 -1.5964884e-05 -388.76785 0 880200 -388.76785 -388.76785 3.8657726e-09 3.7158148e-08 -4.6665858e-09 -2.0894244e-08 -388.76785 0 880300 -388.76785 -388.76785 3.2137813e-08 2.5174204e-08 4.7493494e-08 2.374574e-08 -388.76785 0 880306 -388.76785 -388.76785 5.7670031e-10 -1.3491174e-09 1.5956591e-09 1.4835592e-09 -388.76785 0 Loop time of 0.744829 on 1 procs for 976 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757194754 -388.767851697 -388.767851697 Force two-norm initial, final = 1.15701 6.17788e-12 Force max component initial, final = 1.04672 1.90155e-12 Final line search alpha, max atom move = 1 1.90155e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60504 | 0.60504 | 0.60504 | 0.0 | 81.23 Neigh | 0.045321 | 0.045321 | 0.045321 | 0.0 | 6.08 Comm | 0.024099 | 0.024099 | 0.024099 | 0.0 | 3.24 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.13 Other | | 0.06926 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880306 -388.76384 -388.76384 -2.8156874 -12.155617 -9.2170783 12.925633 -388.76384 0 880400 -388.76385 -388.76385 0.060014656 0.063562385 0.060170286 0.056311296 -388.76385 0 880493 -388.76385 -388.76385 -0.0085562163 -0.015296324 -0.052671474 0.042299149 -388.76385 0 Loop time of 0.241703 on 1 procs for 187 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 = -388.76383958 -388.763846505 -388.763846505 Force two-norm initial, final = 0.0252637 8.71331e-05 Force max component initial, final = 0.0154033 6.27683e-05 Final line search alpha, max atom move = 1 6.27683e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19123 | 0.19123 | 0.19123 | 0.0 | 79.12 Neigh | 0.0026917 | 0.0026917 | 0.0026917 | 0.0 | 1.11 Comm | 0.0043261 | 0.0043261 | 0.0043261 | 0.0 | 1.79 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.08 Other | | 0.04323 | | | 17.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880493 -388.66496 -388.66496 486.27687 412.06133 154.59375 892.17553 -388.66496 0 880500 -388.67276 -388.67276 -3.2167562 3.5030557 6.3297498 -19.483074 -388.67276 0 880600 -388.67885 -388.67885 26.62277 67.565711 26.814653 -14.512054 -388.67885 0 880700 -388.67891 -388.67891 3.2051523 15.820269 -14.8247 8.6198877 -388.67891 0 880800 -388.67892 -388.67892 -2.375985 -3.2620032 -2.2097852 -1.6561667 -388.67892 0 880900 -388.67892 -388.67892 -0.012532708 0.036369686 -0.051804034 -0.022163776 -388.67892 0 881000 -388.67892 -388.67892 0.11391323 0.11174422 0.1284819 0.10151358 -388.67892 0 881100 -388.67892 -388.67892 2.6558435e-05 -0.00094447679 0.0033196132 -0.0022954611 -388.67892 0 881200 -388.67892 -388.67892 1.9362841e-06 2.0405757e-06 1.9667165e-06 1.8015602e-06 -388.67892 0 881300 -388.67892 -388.67892 -4.4503818e-07 -1.9228211e-07 -5.7259232e-07 -5.7024011e-07 -388.67892 0 881400 -388.67892 -388.67892 -1.0570976e-08 7.6907116e-09 4.7381593e-10 -3.9877454e-08 -388.67892 0 881402 -388.67892 -388.67892 -2.434441e-09 4.6910566e-09 -3.979642e-09 -8.0147376e-09 -388.67892 0 Loop time of 1.00387 on 1 procs for 909 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 = -388.664957631 -388.678916311 -388.678916311 Force two-norm initial, final = 1.22969 1.51457e-11 Force max component initial, final = 1.0632 9.55023e-12 Final line search alpha, max atom move = 1 9.55023e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76728 | 0.76728 | 0.76728 | 0.0 | 76.43 Neigh | 0.087219 | 0.087219 | 0.087219 | 0.0 | 8.69 Comm | 0.053786 | 0.053786 | 0.053786 | 0.0 | 5.36 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.09457 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 881402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881402 -388.60741 -388.60741 450.93765 432.91815 214.65692 705.23789 -388.60741 0 881500 -388.62557 -388.62557 7.6116209 2.3331859 61.77266 -41.270983 -388.62557 0 881600 -388.62712 -388.62712 -32.648674 -60.188353 3.9121374 -41.669806 -388.62712 0 881700 -388.62728 -388.62728 3.2009828 8.1096905 -8.9987426 10.492 -388.62728 0 881800 -388.62729 -388.62729 -0.28292967 0.75603414 -0.014289783 -1.5905334 -388.62729 0 881900 -388.6273 -388.6273 0.99914921 0.81388539 2.0580861 0.1254762 -388.6273 0 882000 -388.6273 -388.6273 0.1799202 0.18458683 0.39269508 -0.037521301 -388.6273 0 882100 -388.6273 -388.6273 0.24431563 0.33322421 0.010454147 0.38926852 -388.6273 0 882200 -388.6273 -388.6273 0.00084817088 0.00058841896 0.00085697621 0.0010991175 -388.6273 0 882247 -388.6273 -388.6273 0.0012600061 0.0017747808 0.0013860271 0.00061921031 -388.6273 0 Loop time of 0.677415 on 1 procs for 845 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607410577 -388.627296517 -388.627296517 Force two-norm initial, final = 1.05496 3.43392e-06 Force max component initial, final = 0.84134 2.12323e-06 Final line search alpha, max atom move = 1 2.12323e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50853 | 0.50853 | 0.50853 | 0.0 | 75.07 Neigh | 0.054309 | 0.054309 | 0.054309 | 0.0 | 8.02 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 3.11 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.12 Other | | 0.09254 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 169 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882247 -388.6006 -388.6006 431.48386 421.24774 248.48992 624.71393 -388.6006 0 882300 -388.61488 -388.61488 -21.02082 -1.9166354 -25.770855 -35.374968 -388.61488 0 882400 -388.61611 -388.61611 5.1775879 13.498427 -5.750862 7.7851984 -388.61611 0 882500 -388.61617 -388.61617 1.8514286 3.6866873 0.25376845 1.61383 -388.61617 0 882600 -388.61618 -388.61618 5.0961764 4.3829431 4.5066425 6.3989435 -388.61618 0 882700 -388.61618 -388.61618 0.12502521 0.31966723 0.011866963 0.043541423 -388.61618 0 882800 -388.61618 -388.61618 0.33640657 0.12332434 0.51973052 0.36616484 -388.61618 0 882900 -388.61618 -388.61618 0.065097566 0.089318934 0.067771733 0.038202031 -388.61618 0 883000 -388.61618 -388.61618 0.25231616 0.47662453 0.12828767 0.15203629 -388.61618 0 883100 -388.61618 -388.61618 0.02460253 0.030500923 0.024307173 0.018999493 -388.61618 0 883200 -388.61618 -388.61618 0.012067205 -0.013393346 -0.0082867771 0.057881739 -388.61618 0 883300 -388.61618 -388.61618 -0.003077795 -0.0035676856 -0.0037224687 -0.0019432308 -388.61618 0 883400 -388.61618 -388.61618 -2.5641594e-05 -2.5814069e-05 -2.7315366e-05 -2.3795347e-05 -388.61618 0 883427 -388.61618 -388.61618 0.00010058531 0.00010335085 0.00010616827 9.2236804e-05 -388.61618 0 Loop time of 0.761766 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600601197 -388.616183953 -388.616183953 Force two-norm initial, final = 0.973106 2.09766e-07 Force max component initial, final = 0.747086 1.27195e-07 Final line search alpha, max atom move = 1 1.27195e-07 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60207 | 0.60207 | 0.60207 | 0.0 | 79.04 Neigh | 0.050493 | 0.050493 | 0.050493 | 0.0 | 6.63 Comm | 0.028017 | 0.028017 | 0.028017 | 0.0 | 3.68 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.14 Other | | 0.07987 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 155 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883427 -388.62071 -388.62071 442.72886 527.22295 74.349204 726.61444 -388.62071 0 883500 -388.6353 -388.6353 -7.4153249 -8.0028965 -38.211015 23.967937 -388.6353 0 883600 -388.63656 -388.63656 8.5995296 15.32948 9.2081746 1.2609344 -388.63656 0 883700 -388.63668 -388.63668 -0.96017519 6.1643238 -10.751962 1.7071127 -388.63668 0 883800 -388.63669 -388.63669 -0.014262193 -0.046918626 -0.027766009 0.031898056 -388.63669 0 883900 -388.63669 -388.63669 0.021672398 0.051057574 0.093050417 -0.079090798 -388.63669 0 884000 -388.63669 -388.63669 0.0011594689 0.0048056574 -0.011037427 0.0097101758 -388.63669 0 884100 -388.63669 -388.63669 3.1852992e-07 5.4835664e-06 -2.7246252e-05 2.2718276e-05 -388.63669 0 884200 -388.63669 -388.63669 -1.8866206e-06 -2.0171227e-06 -2.1365958e-06 -1.5061434e-06 -388.63669 0 884300 -388.63669 -388.63669 5.2579435e-09 -2.9558976e-08 2.4604512e-08 2.0728294e-08 -388.63669 0 884384 -388.63669 -388.63669 -1.8189648e-08 -2.7930277e-08 -3.8018222e-08 1.1379554e-08 -388.63669 0 Loop time of 0.889884 on 1 procs for 957 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 = -388.620710519 -388.636685675 -388.636685675 Force two-norm initial, final = 1.09339 6.43105e-11 Force max component initial, final = 0.870467 4.56439e-11 Final line search alpha, max atom move = 1 4.56439e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73142 | 0.73142 | 0.73142 | 0.0 | 82.19 Neigh | 0.042735 | 0.042735 | 0.042735 | 0.0 | 4.80 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 2.62 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.09135 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884384 -388.66002 -388.66002 215.72442 248.66118 75.396937 323.11514 -388.66002 0 884400 -388.66135 -388.66135 -166.40029 -128.19989 -138.22644 -232.77454 -388.66135 0 884500 -388.66191 -388.66191 2.6345906 -2.0393595 12.536832 -2.5937008 -388.66191 0 884600 -388.66193 -388.66193 0.11954107 0.16055554 0.16459993 0.033467734 -388.66193 0 884700 -388.66193 -388.66193 -0.04198059 0.8966392 -1.2834999 0.2609189 -388.66193 0 884800 -388.66193 -388.66193 -8.8289173e-05 -0.00098941908 0.0047810592 -0.0040565076 -388.66193 0 884900 -388.66193 -388.66193 0.00013242139 -0.00061012397 0.00025789881 0.00074948933 -388.66193 0 885000 -388.66193 -388.66193 3.4461684e-05 4.1967911e-05 3.0420052e-05 3.099709e-05 -388.66193 0 885034 -388.66193 -388.66193 1.7392593e-07 1.510583e-06 -1.9507717e-07 -7.9372809e-07 -388.66193 0 Loop time of 0.468485 on 1 procs for 650 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 = -388.66001985 -388.661934175 -388.661934175 Force two-norm initial, final = 0.505328 2.98209e-09 Force max component initial, final = 0.387769 1.81344e-09 Final line search alpha, max atom move = 1 1.81344e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37837 | 0.37837 | 0.37837 | 0.0 | 80.77 Neigh | 0.028627 | 0.028627 | 0.028627 | 0.0 | 6.11 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 3.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.14 Other | | 0.04496 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 84 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 : 885034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885034 -388.67777 -388.67777 146.80349 172.06603 51.902839 216.44159 -388.67777 0 885100 -388.6785 -388.6785 16.733499 15.627089 17.972081 16.601327 -388.6785 0 885200 -388.67854 -388.67854 -0.040575737 -1.2617266 1.6834181 -0.54341873 -388.67854 0 885300 -388.67854 -388.67854 1.2265272 0.84572329 1.3773969 1.4564614 -388.67854 0 885400 -388.67854 -388.67854 0.48336146 0.16575378 0.46095634 0.82337425 -388.67854 0 885500 -388.67854 -388.67854 -0.0032281021 -0.015776036 -0.0063859275 0.012477657 -388.67854 0 885600 -388.67854 -388.67854 0.00016189771 0.00014805105 0.00021618034 0.00012146173 -388.67854 0 885700 -388.67854 -388.67854 -3.4119109e-08 4.8880077e-07 -2.7476986e-07 -3.1638824e-07 -388.67854 0 885800 -388.67854 -388.67854 7.7934485e-09 4.8465283e-08 -7.109995e-08 4.6015013e-08 -388.67854 0 885860 -388.67854 -388.67854 -1.7496256e-09 1.370933e-09 -1.5173204e-08 8.5533944e-09 -388.67854 0 Loop time of 0.640739 on 1 procs for 826 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 = -388.677765537 -388.678542855 -388.678542855 Force two-norm initial, final = 0.342735 2.21232e-11 Force max component initial, final = 0.259885 1.82255e-11 Final line search alpha, max atom move = 1 1.82255e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53666 | 0.53666 | 0.53666 | 0.0 | 83.76 Neigh | 0.027639 | 0.027639 | 0.027639 | 0.0 | 4.31 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 2.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.12 Other | | 0.05646 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 885860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885860 -388.68288 -388.68288 39.330274 46.347543 13.970415 57.672864 -388.68288 0 885900 -388.68293 -388.68293 -2.390012 -1.753026 -3.7208303 -1.6961797 -388.68293 0 886000 -388.68293 -388.68293 0.032106839 0.061532756 -0.11985445 0.15464221 -388.68293 0 886100 -388.68293 -388.68293 0.034455839 0.076735526 -0.0040110791 0.030643069 -388.68293 0 886200 -388.68293 -388.68293 -0.056361849 -0.096105443 -0.0084026018 -0.064577501 -388.68293 0 886254 -388.68293 -388.68293 -7.2864641e-05 -0.0003667357 -8.611725e-05 0.00023425903 -388.68293 0 Loop time of 0.261328 on 1 procs for 394 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682878538 -388.68293168 -388.68293168 Force two-norm initial, final = 0.0917253 2.75123e-06 Force max component initial, final = 0.0692714 5.4906e-07 Final line search alpha, max atom move = 1 5.4906e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21637 | 0.21637 | 0.21637 | 0.0 | 82.79 Neigh | 0.0060208 | 0.0060208 | 0.0060208 | 0.0 | 2.30 Comm | 0.0092719 | 0.0092719 | 0.0092719 | 0.0 | 3.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.15 Other | | 0.0292 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 886254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886254 -388.67412 -388.67412 -77.392315 -91.609795 -27.484169 -113.08298 -388.67412 0 886300 -388.67431 -388.67431 -1.0242789 -1.2789296 -0.90749507 -0.88641211 -388.67431 0 886400 -388.67433 -388.67433 -0.25247518 -0.79313954 0.41566905 -0.37995505 -388.67433 0 886500 -388.67433 -388.67433 -0.35459629 -0.46690207 -0.18814229 -0.40874451 -388.67433 0 886600 -388.67433 -388.67433 -0.39748539 -0.70946555 -0.064381721 -0.41860889 -388.67433 0 886700 -388.67433 -388.67433 -0.00070310902 -0.004602814 0.0067724112 -0.0042789243 -388.67433 0 886757 -388.67433 -388.67433 0.00049519015 -0.0035644736 0.0037910348 0.0012590092 -388.67433 0 Loop time of 0.352518 on 1 procs for 503 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674123959 -388.674329782 -388.674329782 Force two-norm initial, final = 0.180413 1.11466e-05 Force max component initial, final = 0.135837 4.55296e-06 Final line search alpha, max atom move = 1 4.55296e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28898 | 0.28898 | 0.28898 | 0.0 | 81.98 Neigh | 0.010596 | 0.010596 | 0.010596 | 0.0 | 3.01 Comm | 0.010693 | 0.010693 | 0.010693 | 0.0 | 3.03 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.14 Other | | 0.04169 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 886757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886757 -388.65336 -388.65336 -160.01221 -190.74205 -57.365871 -231.92871 -388.65336 0 886800 -388.65426 -388.65426 15.150507 26.533735 -36.10303 55.020815 -388.65426 0 886900 -388.65435 -388.65435 1.7234313 -0.22333541 2.7830087 2.6106205 -388.65435 0 887000 -388.65435 -388.65435 1.3918189 1.0868226 3.333337 -0.24470278 -388.65435 0 887100 -388.65435 -388.65435 1.1210458 2.1072859 -0.76607996 2.0219315 -388.65435 0 887200 -388.65435 -388.65435 -0.088891254 -0.073464515 -0.099834844 -0.093374404 -388.65435 0 887300 -388.65435 -388.65435 -0.024213354 0.049409951 -0.053165413 -0.068884599 -388.65435 0 887400 -388.65435 -388.65435 -0.014117859 0.056453486 -0.040610275 -0.058196788 -388.65435 0 887500 -388.65435 -388.65435 -0.006686256 -0.0098902572 -0.002294833 -0.0078736777 -388.65435 0 887556 -388.65435 -388.65435 -0.013388422 -0.013558322 -0.012341584 -0.014265361 -388.65435 0 Loop time of 0.535641 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653360866 -388.654353807 -388.654353807 Force two-norm initial, final = 0.37229 2.80735e-05 Force max component initial, final = 0.278549 1.71311e-05 Final line search alpha, max atom move = 1 1.71311e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43518 | 0.43518 | 0.43518 | 0.0 | 81.24 Neigh | 0.022387 | 0.022387 | 0.022387 | 0.0 | 4.18 Comm | 0.01907 | 0.01907 | 0.01907 | 0.0 | 3.56 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.16 Other | | 0.05801 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 887556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887556 -388.62541 -388.62541 -215.44589 -258.44952 -75.101011 -312.78715 -388.62541 0 887600 -388.6275 -388.6275 44.975651 74.411246 57.372698 3.1430085 -388.6275 0 887700 -388.62784 -388.62784 -9.9757601 -2.262908 -12.809447 -14.854925 -388.62784 0 887800 -388.62784 -388.62784 -0.17281619 -0.14346976 -0.11742642 -0.2575524 -388.62784 0 887900 -388.62784 -388.62784 -0.0015909654 -0.033321675 0.036280291 -0.0077315116 -388.62784 0 888000 -388.62784 -388.62784 -0.0059798501 -0.010424759 -0.0018751599 -0.0056396314 -388.62784 0 888100 -388.62784 -388.62784 -3.0915877e-05 0.00034601936 -0.00039331446 -4.5452536e-05 -388.62784 0 888200 -388.62784 -388.62784 -2.2563017e-06 1.6779787e-05 2.3260467e-06 -2.5874738e-05 -388.62784 0 888300 -388.62784 -388.62784 1.3250058e-07 -1.224678e-07 6.3610967e-08 4.5635858e-07 -388.62784 0 888400 -388.62784 -388.62784 -1.359023e-08 -1.2540574e-08 -1.3865142e-08 -1.4364973e-08 -388.62784 0 888433 -388.62784 -388.62784 1.5458087e-08 2.2813973e-08 1.3919695e-08 9.6405928e-09 -388.62784 0 Loop time of 0.671414 on 1 procs for 877 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 = -388.625409243 -388.627841799 -388.627841799 Force two-norm initial, final = 0.502466 4.22678e-11 Force max component initial, final = 0.375514 2.73787e-11 Final line search alpha, max atom move = 1 2.73787e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50238 | 0.50238 | 0.50238 | 0.0 | 74.82 Neigh | 0.03473 | 0.03473 | 0.03473 | 0.0 | 5.17 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 3.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.113 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888433 -388.60281 -388.60281 -355.17972 -508.67517 -81.398596 -475.46541 -388.60281 0 888500 -388.60877 -388.60877 -30.61172 -58.572018 36.897812 -70.160953 -388.60877 0 888600 -388.60907 -388.60907 -0.66177287 -3.9822875 -0.17774257 2.1747115 -388.60907 0 888700 -388.60908 -388.60908 5.7288583 -1.4366445 14.545146 4.0780734 -388.60908 0 888800 -388.60909 -388.60909 0.12116929 0.48705499 -0.44097877 0.31743166 -388.60909 0 888853 -388.60909 -388.60909 -0.0021273497 -0.0065802556 -0.0030376593 0.0032358658 -388.60909 0 Loop time of 0.286819 on 1 procs for 420 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 = -388.602813651 -388.609086615 -388.609086615 Force two-norm initial, final = 0.85139 2.4677e-05 Force max component initial, final = 0.610262 7.88973e-06 Final line search alpha, max atom move = 1 7.88973e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21357 | 0.21357 | 0.21357 | 0.0 | 74.46 Neigh | 0.033294 | 0.033294 | 0.033294 | 0.0 | 11.61 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 4.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.13 Other | | 0.02677 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 888853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888853 -388.5967 -388.5967 -357.06157 -391.32054 -131.48797 -548.3762 -388.5967 0 888900 -388.62046 -388.62046 -68.720395 -35.9896 -117.87182 -52.299768 -388.62046 0 889000 -388.64172 -388.64172 -100.6 -169.23082 -35.938358 -96.630824 -388.64172 0 889100 -388.64339 -388.64339 2.4314033 1.0417765 4.6023041 1.6501293 -388.64339 0 889200 -388.6434 -388.6434 1.7276932 2.5479523 2.2577443 0.37738295 -388.6434 0 889300 -388.64343 -388.64343 0.11696697 0.16157744 0.089390635 0.099932831 -388.64343 0 889400 -388.64343 -388.64343 -0.4210609 -1.5671093 0.19562569 0.1083009 -388.64343 0 889500 -388.64343 -388.64343 -0.34159833 -0.1652831 -0.43713558 -0.42237631 -388.64343 0 889600 -388.64343 -388.64343 0.34609672 0.2693338 0.50299972 0.26595664 -388.64343 0 889700 -388.64343 -388.64343 0.17348481 0.13148357 0.20574164 0.18322922 -388.64343 0 889800 -388.64343 -388.64343 0.011828074 0.044455628 0.0065619592 -0.015533365 -388.64343 0 889900 -388.64343 -388.64343 0.0089138796 0.036259433 0.0092279565 -0.01874575 -388.64343 0 890000 -388.64343 -388.64343 0.0004377984 0.00064220804 0.00051934533 0.00015184183 -388.64343 0 890100 -388.64343 -388.64343 -5.7369525e-05 -0.00011436391 -5.7418849e-05 -3.2581821e-07 -388.64343 0 890200 -388.64343 -388.64343 2.7487299e-06 2.7726368e-06 1.2283784e-05 -6.810231e-06 -388.64343 0 890300 -388.64343 -388.64343 -5.4532501e-09 7.2642977e-08 -1.4142347e-07 5.2420742e-08 -388.64343 0 890358 -388.64343 -388.64343 3.3048929e-09 1.4724337e-09 2.9779296e-09 5.4643153e-09 -388.64343 0 Loop time of 1.11104 on 1 procs for 1505 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 = -388.59670064 -388.643433011 -388.643433011 Force two-norm initial, final = 0.836808 1.30125e-11 Force max component initial, final = 0.657147 6.55165e-12 Final line search alpha, max atom move = 1 6.55165e-12 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90916 | 0.90916 | 0.90916 | 0.0 | 81.83 Neigh | 0.045106 | 0.045106 | 0.045106 | 0.0 | 4.06 Comm | 0.034485 | 0.034485 | 0.034485 | 0.0 | 3.10 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.13 Other | | 0.1206 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 131 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 : 890358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890358 -388.69345 -388.69345 -487.45373 -410.96808 -231.29058 -820.10255 -388.69345 0 890400 -388.70668 -388.70668 -143.98676 -142.01746 -266.90985 -23.032982 -388.70668 0 890500 -388.70828 -388.70828 -11.726917 -11.812631 -12.758223 -10.609898 -388.70828 0 890600 -388.70832 -388.70832 -2.8210136 -2.2739609 -1.3584331 -4.8306466 -388.70832 0 890700 -388.70833 -388.70833 -0.092271228 -0.19845125 -0.044208327 -0.034154108 -388.70833 0 890800 -388.70833 -388.70833 0.039355217 0.066725583 0.029668595 0.021671473 -388.70833 0 890900 -388.70833 -388.70833 0.0037149167 0.0040037908 0.0007616178 0.0063793416 -388.70833 0 891000 -388.70833 -388.70833 -2.0296568e-05 -8.8212183e-05 -5.6889654e-05 8.4212135e-05 -388.70833 0 891100 -388.70833 -388.70833 -4.4525573e-08 -5.2171681e-08 -6.9785918e-08 -1.1619121e-08 -388.70833 0 891200 -388.70833 -388.70833 -5.5027404e-10 1.0378559e-08 -1.1704084e-08 -3.2529701e-10 -388.70833 0 891223 -388.70833 -388.70833 6.5899773e-10 1.9168166e-10 2.6185252e-10 1.523459e-09 -388.70833 0 Loop time of 0.770598 on 1 procs for 865 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 = -388.693449706 -388.708328768 -388.708328768 Force two-norm initial, final = 1.15779 4.20566e-12 Force max component initial, final = 0.979438 1.81954e-12 Final line search alpha, max atom move = 1 1.81954e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 74.01 Neigh | 0.081768 | 0.081768 | 0.081768 | 0.0 | 10.61 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 2.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.11 Other | | 0.09482 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 147 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891223 -388.7871 -388.7871 -382.94861 -336.47915 -170.58835 -641.77833 -388.7871 0 891300 -388.79837 -388.79837 -85.628915 -119.76835 -80.360234 -56.758161 -388.79837 0 891400 -388.79873 -388.79873 0.58309406 -0.70283583 1.6731752 0.77894284 -388.79873 0 891500 -388.79874 -388.79874 -0.11896489 -1.51032 -1.0577329 2.2111583 -388.79874 0 891600 -388.79874 -388.79874 -0.40313984 -0.87101733 0.420326 -0.75872818 -388.79874 0 891700 -388.79874 -388.79874 0.0019293529 0.0091141042 0.0010290753 -0.0043551208 -388.79874 0 891800 -388.79874 -388.79874 3.3056152e-07 -2.7024891e-06 2.2625745e-06 1.4315992e-06 -388.79874 0 891900 -388.79874 -388.79874 1.306072e-07 1.5334599e-07 1.0416935e-07 1.3430626e-07 -388.79874 0 891937 -388.79874 -388.79874 -3.0497037e-08 -2.6320687e-08 -4.2885723e-08 -2.2284699e-08 -388.79874 0 Loop time of 0.607287 on 1 procs for 714 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 = -388.787099163 -388.798740331 -388.798740331 Force two-norm initial, final = 0.924964 6.57721e-11 Force max component initial, final = 0.765503 5.11028e-11 Final line search alpha, max atom move = 1 5.11028e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47343 | 0.47343 | 0.47343 | 0.0 | 77.96 Neigh | 0.058358 | 0.058358 | 0.058358 | 0.0 | 9.61 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.87 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.11 Other | | 0.05724 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 87 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 : 891937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891937 -388.89403 -388.89403 -286.72627 -188.52218 -100.11084 -571.54578 -388.89403 0 892000 -388.90459 -388.90459 -5.1638659 7.9713421 -12.316195 -11.146745 -388.90459 0 892100 -388.90523 -388.90523 -2.0784952 -2.453228 -2.8206142 -0.96164354 -388.90523 0 892200 -388.90524 -388.90524 0.90364321 1.7091458 -0.23823137 1.2400152 -388.90524 0 892300 -388.90524 -388.90524 0.05487489 0.071323775 0.75221887 -0.65891797 -388.90524 0 892400 -388.90524 -388.90524 -0.12318188 -0.084718813 -0.016556704 -0.26827012 -388.90524 0 892500 -388.90524 -388.90524 -0.084544908 -0.029177081 -0.073975275 -0.15048237 -388.90524 0 892600 -388.90524 -388.90524 -0.054113228 -0.068336904 -0.10768496 0.013682184 -388.90524 0 892700 -388.90524 -388.90524 -0.10437173 -0.10090178 -0.16381871 -0.048394696 -388.90524 0 892781 -388.90524 -388.90524 0.00099850202 4.0136991e-05 -0.00095434773 0.0039097168 -388.90524 0 Loop time of 0.733946 on 1 procs for 844 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 = -388.894033728 -388.905241714 -388.905241714 Force two-norm initial, final = 0.771306 4.82606e-06 Force max component initial, final = 0.681088 4.66053e-06 Final line search alpha, max atom move = 1 4.66053e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.596 | 0.596 | 0.596 | 0.0 | 81.20 Neigh | 0.047818 | 0.047818 | 0.047818 | 0.0 | 6.52 Comm | 0.030644 | 0.030644 | 0.030644 | 0.0 | 4.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.05856 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892781 -389.01598 -389.01598 -366.1193 -186.60975 -86.921499 -824.82665 -389.01598 0 892800 -389.02589 -389.02589 11.314565 -20.187602 26.276225 27.855072 -389.02589 0 892900 -389.02871 -389.02871 -2.37129 23.201132 -32.434833 2.1198316 -389.02871 0 893000 -389.02884 -389.02884 3.7030102 5.9018658 5.2844457 -0.077280843 -389.02884 0 893100 -389.02885 -389.02885 1.5592274 2.5686924 0.89933763 1.2096521 -389.02885 0 893200 -389.02885 -389.02885 0.091204802 0.02171329 0.12827166 0.12362945 -389.02885 0 893300 -389.02885 -389.02885 0.031497053 -0.21253402 0.038157375 0.26886781 -389.02885 0 893400 -389.02885 -389.02885 0.01191314 -0.047609238 0.015463594 0.067885065 -389.02885 0 893500 -389.02885 -389.02885 -0.00087320392 -0.00099833469 -0.00082919179 -0.00079208528 -389.02885 0 893600 -389.02885 -389.02885 -5.5598382e-07 -1.1878708e-05 9.5705398e-06 6.4021628e-07 -389.02885 0 893700 -389.02885 -389.02885 7.8986663e-09 -1.2539448e-08 4.5044977e-08 -8.8095303e-09 -389.02885 0 893702 -389.02885 -389.02885 8.8816608e-09 1.122758e-07 6.1902941e-08 -1.4753376e-07 -389.02885 0 Loop time of 0.79221 on 1 procs for 921 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 = -389.015979929 -389.0288491 -389.0288491 Force two-norm initial, final = 1.05371 2.55052e-10 Force max component initial, final = 0.981977 1.75689e-10 Final line search alpha, max atom move = 1 1.75689e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63808 | 0.63808 | 0.63808 | 0.0 | 80.54 Neigh | 0.054559 | 0.054559 | 0.054559 | 0.0 | 6.89 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 3.04 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.11 Other | | 0.07443 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893702 -389.15547 -389.15547 -405.34901 -265.62189 -147.77036 -802.65478 -389.15547 0 893800 -389.16612 -389.16612 11.309025 12.06512 10.103231 11.758723 -389.16612 0 893900 -389.16633 -389.16633 4.3089707 6.0904339 17.128018 -10.29154 -389.16633 0 894000 -389.16634 -389.16634 0.35028227 0.36062799 0.45858675 0.23163207 -389.16634 0 894100 -389.16634 -389.16634 0.19194334 0.25820848 -0.021455091 0.33907662 -389.16634 0 894200 -389.16634 -389.16634 0.48712664 0.56187677 0.80015327 0.099349883 -389.16634 0 894300 -389.16634 -389.16634 0.11217822 0.28831043 0.04843538 -0.00021113387 -389.16634 0 894400 -389.16634 -389.16634 0.04543325 0.10860042 0.16014488 -0.13244554 -389.16634 0 894500 -389.16634 -389.16634 -0.003466564 -0.0044626533 -0.0097988608 0.0038618221 -389.16634 0 894600 -389.16634 -389.16634 -0.037366203 -0.039041262 -0.044706511 -0.028350836 -389.16634 0 894629 -389.16634 -389.16634 0.0033278646 -0.0096450732 0.0021679186 0.017460748 -389.16634 0 Loop time of 0.771445 on 1 procs for 927 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 = -389.155468824 -389.16634307 -389.16634307 Force two-norm initial, final = 1.06919 3.21564e-05 Force max component initial, final = 0.954677 2.07695e-05 Final line search alpha, max atom move = 1 2.07695e-05 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61459 | 0.61459 | 0.61459 | 0.0 | 79.67 Neigh | 0.052245 | 0.052245 | 0.052245 | 0.0 | 6.77 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.84 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.11 Other | | 0.08167 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894629 -389.29612 -389.29612 -263.93859 -76.189757 -62.921109 -652.7049 -389.29612 0 894700 -389.30352 -389.30352 3.112298 -0.55845803 6.7976767 3.0976752 -389.30352 0 894800 -389.30365 -389.30365 -5.0753898 11.550651 -4.2992286 -22.477592 -389.30365 0 894900 -389.30367 -389.30367 0.32198493 0.35632496 0.1689571 0.44067272 -389.30367 0 895000 -389.30367 -389.30367 0.014765232 -0.11410783 0.21483313 -0.05642961 -389.30367 0 895100 -389.30367 -389.30367 -0.034157651 -0.039221113 -0.029550059 -0.03370178 -389.30367 0 895133 -389.30367 -389.30367 -0.00565044 -0.012560765 0.010400263 -0.014790818 -389.30367 0 Loop time of 0.420041 on 1 procs for 504 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 = -389.296118679 -389.303671202 -389.303671202 Force two-norm initial, final = 0.83477 2.70317e-05 Force max component initial, final = 0.775743 1.75827e-05 Final line search alpha, max atom move = 1 1.75827e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32333 | 0.32333 | 0.32333 | 0.0 | 76.98 Neigh | 0.046746 | 0.046746 | 0.046746 | 0.0 | 11.13 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 3.27 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.03563 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 895133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895133 -389.4232 -389.4232 -146.46244 69.192316 -8.2229941 -500.35665 -389.4232 0 895200 -389.42825 -389.42825 -0.12109204 -1.5716332 0.79008939 0.41826773 -389.42825 0 895300 -389.42834 -389.42834 -1.9543309 6.0587431 -3.2356433 -8.6860924 -389.42834 0 895400 -389.42835 -389.42835 0.2234345 -0.26900267 -0.21604337 1.1553495 -389.42835 0 895500 -389.42835 -389.42835 -0.92391523 -0.97693621 -1.4837853 -0.31102414 -389.42835 0 895600 -389.42835 -389.42835 -0.015302071 -0.0049997523 0.055619893 -0.096526353 -389.42835 0 895700 -389.42835 -389.42835 -0.012909314 -0.019014931 -0.0098194749 -0.0098935361 -389.42835 0 895800 -389.42835 -389.42835 -0.030438247 -0.033871104 -0.042337114 -0.015106523 -389.42835 0 895900 -389.42835 -389.42835 -0.00011069995 0.001065913 -0.00048334536 -0.00091466749 -389.42835 0 895955 -389.42835 -389.42835 4.1689175e-05 9.5019486e-05 0.00018220756 -0.00015215952 -389.42835 0 Loop time of 0.637765 on 1 procs for 822 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 = -389.423196081 -389.428348741 -389.428348741 Force two-norm initial, final = 0.645756 3.64919e-07 Force max component initial, final = 0.594392 2.1639e-07 Final line search alpha, max atom move = 1 2.1639e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52474 | 0.52474 | 0.52474 | 0.0 | 82.28 Neigh | 0.036856 | 0.036856 | 0.036856 | 0.0 | 5.78 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 2.96 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.13 Other | | 0.05634 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 895955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895955 -389.52725 -389.52725 -107.78334 96.773593 11.846475 -431.9701 -389.52725 0 896000 -389.53018 -389.53018 19.004265 29.480707 9.4029813 18.129108 -389.53018 0 896100 -389.53034 -389.53034 -0.55132393 -1.9258389 3.9791316 -3.7072644 -389.53034 0 896200 -389.53034 -389.53034 1.2258318 0.19847853 2.2927867 1.1862303 -389.53034 0 896300 -389.53034 -389.53034 0.34915142 1.2165124 0.23857786 -0.40763595 -389.53034 0 896400 -389.53034 -389.53034 0.041967747 0.068060023 -0.11593268 0.1737759 -389.53034 0 896500 -389.53034 -389.53034 -0.015192113 -0.01837518 0.019200611 -0.046401771 -389.53034 0 896600 -389.53034 -389.53034 -0.0044039351 0.00011033531 -0.0061744499 -0.0071476908 -389.53034 0 896700 -389.53034 -389.53034 0.0019353579 0.002389005 0.0017185464 0.0016985222 -389.53034 0 896800 -389.53034 -389.53034 -4.7614998e-07 5.184347e-05 -5.3918869e-05 6.4694883e-07 -389.53034 0 896900 -389.53034 -389.53034 -1.9301752e-09 -6.9663328e-10 -5.6718381e-09 5.7794575e-10 -389.53034 0 896994 -389.53034 -389.53034 -2.4477458e-09 -2.3888364e-09 -2.7075951e-09 -2.2468058e-09 -389.53034 0 Loop time of 0.815856 on 1 procs for 1039 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 = -389.527248847 -389.53034194 -389.53034194 Force two-norm initial, final = 0.55891 5.94299e-12 Force max component initial, final = 0.512999 3.21503e-12 Final line search alpha, max atom move = 1 3.21503e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68189 | 0.68189 | 0.68189 | 0.0 | 83.58 Neigh | 0.039561 | 0.039561 | 0.039561 | 0.0 | 4.85 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 2.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.12 Other | | 0.07016 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 896994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896994 -389.60008 -389.60008 -115.7448 33.128088 30.304334 -410.66683 -389.60008 0 897000 -389.60129 -389.60129 126.84097 181.032 188.18381 11.307102 -389.60129 0 897100 -389.60198 -389.60198 -1.0024208 -0.41368707 1.1207119 -3.7142872 -389.60198 0 897200 -389.60198 -389.60198 0.63970324 0.88609681 0.39713576 0.63587716 -389.60198 0 897300 -389.60198 -389.60198 0.0048213799 -0.0099608563 0.00096013244 0.023464864 -389.60198 0 897400 -389.60198 -389.60198 -9.9188292e-06 2.6351032e-05 -0.00011395004 5.7842516e-05 -389.60198 0 897500 -389.60198 -389.60198 -3.1225889e-08 3.5288258e-07 -1.0966657e-06 6.5010543e-07 -389.60198 0 897584 -389.60198 -389.60198 6.4351422e-07 5.6628571e-07 5.016683e-07 8.6258866e-07 -389.60198 0 Loop time of 0.445107 on 1 procs for 590 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 = -389.600080205 -389.601983532 -389.601983532 Force two-norm initial, final = 0.507162 1.36793e-09 Force max component initial, final = 0.487624 1.02454e-09 Final line search alpha, max atom move = 1 1.02454e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35333 | 0.35333 | 0.35333 | 0.0 | 79.38 Neigh | 0.0292 | 0.0292 | 0.0292 | 0.0 | 6.56 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.04871 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 897584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897584 -389.64208 -389.64208 -70.685695 -40.090494 39.471904 -211.4385 -389.64208 0 897600 -389.64247 -389.64247 -15.914817 -17.509457 -19.290906 -10.944089 -389.64247 0 897700 -389.64254 -389.64254 1.2308329 1.3108616 3.2268872 -0.84525007 -389.64254 0 897800 -389.64254 -389.64254 -0.12281769 -0.22141695 -0.054615087 -0.09242103 -389.64254 0 897900 -389.64254 -389.64254 -0.072337996 -0.043687353 -0.10226491 -0.071061728 -389.64254 0 898000 -389.64254 -389.64254 0.014823293 0.091578564 -0.11757235 0.070463671 -389.64254 0 898100 -389.64254 -389.64254 -0.0028062984 0.016963535 -0.017877231 -0.0075051986 -389.64254 0 898193 -389.64254 -389.64254 -0.0015776454 -0.00020921341 -0.0031180228 -0.0014056998 -389.64254 0 Loop time of 0.505005 on 1 procs for 609 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642082052 -389.642539303 -389.642539303 Force two-norm initial, final = 0.266396 6.53101e-06 Force max component initial, final = 0.251021 3.70096e-06 Final line search alpha, max atom move = 1 3.70096e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40888 | 0.40888 | 0.40888 | 0.0 | 80.97 Neigh | 0.027837 | 0.027837 | 0.027837 | 0.0 | 5.51 Comm | 0.014157 | 0.014157 | 0.014157 | 0.0 | 2.80 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.05344 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 898193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898193 -389.65699 -389.65699 -18.42219 -53.365364 56.055311 -57.956516 -389.65699 0 898200 -389.65701 -389.65701 -2.9080662 -3.1376711 -2.9790029 -2.6075246 -389.65701 0 898300 -389.65702 -389.65702 -0.21327927 -0.13853187 -0.32192042 -0.17938552 -389.65702 0 898400 -389.65702 -389.65702 -0.36871114 -0.053121886 -0.60618806 -0.44682347 -389.65702 0 898500 -389.65702 -389.65702 -0.10517252 -0.040201321 -0.19697837 -0.078337879 -389.65702 0 898600 -389.65702 -389.65702 -0.019791646 -0.02106725 -0.01898997 -0.019317718 -389.65702 0 898700 -389.65702 -389.65702 0.0017226914 0.0029057739 0.001346666 0.00091563435 -389.65702 0 898772 -389.65702 -389.65702 1.1168813e-05 -3.6698528e-05 0.00015039972 -8.0194751e-05 -389.65702 0 Loop time of 0.495596 on 1 procs for 579 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 = -389.656985971 -389.657019723 -389.657019723 Force two-norm initial, final = 0.11563 2.07364e-07 Force max component initial, final = 0.0687996 1.78516e-07 Final line search alpha, max atom move = 1 1.78516e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42353 | 0.42353 | 0.42353 | 0.0 | 85.46 Neigh | 0.0055485 | 0.0055485 | 0.0055485 | 0.0 | 1.12 Comm | 0.01268 | 0.01268 | 0.01268 | 0.0 | 2.56 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.11 Other | | 0.05318 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 898772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898772 -389.65015 -389.65015 6.532889 -72.57694 66.443564 25.732043 -389.65015 0 898800 -389.65016 -389.65016 0.13492315 -0.34281752 0.26470034 0.48288662 -389.65016 0 898900 -389.65016 -389.65016 -0.078685466 -0.10687374 -0.012709626 -0.11647303 -389.65016 0 899000 -389.65016 -389.65016 -0.035620863 -0.059286241 -0.065635357 0.018059009 -389.65016 0 899100 -389.65016 -389.65016 -0.084252577 -0.17408091 -0.10550094 0.026824122 -389.65016 0 899200 -389.65016 -389.65016 -4.5220244e-05 0.0011420663 -0.0039874497 0.0027097227 -389.65016 0 899300 -389.65016 -389.65016 -5.2542362e-05 -8.4197518e-06 0.00016648763 -0.00031569496 -389.65016 0 899380 -389.65016 -389.65016 -1.0373553e-06 -5.3402729e-06 2.0814657e-05 -1.858645e-05 -389.65016 0 Loop time of 0.454475 on 1 procs for 608 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 = -389.65014883 -389.650162274 -389.650162274 Force two-norm initial, final = 0.12086 3.56136e-08 Force max component initial, final = 0.0861533 2.47062e-08 Final line search alpha, max atom move = 1 2.47062e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3688 | 0.3688 | 0.3688 | 0.0 | 81.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 2.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.07255 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 Neighbor 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 : 899380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899380 -389.62876 -389.62876 16.665751 -99.11231 67.423459 81.686105 -389.62876 0 899400 -389.62881 -389.62881 22.707842 5.7705591 48.615685 13.737283 -389.62881 0 899500 -389.62882 -389.62882 -0.22465903 -0.14555853 -0.2771223 -0.25129627 -389.62882 0 899600 -389.62882 -389.62882 -0.071983364 -0.047892833 -0.081308527 -0.086748732 -389.62882 0 899700 -389.62882 -389.62882 -0.066702911 -0.07677174 -0.074966092 -0.048370901 -389.62882 0 899800 -389.62882 -389.62882 -0.011049747 0.0033011763 -0.02139138 -0.015059036 -389.62882 0 899900 -389.62882 -389.62882 0.001389619 0.0027648368 0.00064304265 0.00076097774 -389.62882 0 900000 -389.62882 -389.62882 9.8147371e-06 -2.7239112e-05 1.7512089e-05 3.9171234e-05 -389.62882 0 900100 -389.62882 -389.62882 -2.4699055e-06 -5.0255852e-06 -3.9004038e-06 1.5162727e-06 -389.62882 0 900200 -389.62882 -389.62882 -6.1858957e-08 -1.5192074e-07 2.4841258e-08 -5.8497387e-08 -389.62882 0 900300 -389.62882 -389.62882 3.5498519e-09 2.6428771e-09 6.9649855e-09 1.0416931e-09 -389.62882 0 900362 -389.62882 -389.62882 1.0755989e-09 9.1586685e-10 1.0686981e-09 1.2422318e-09 -389.62882 0 Loop time of 0.801116 on 1 procs for 982 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 = -389.628758268 -389.628818523 -389.628818523 Force two-norm initial, final = 0.172945 2.39273e-12 Force max component initial, final = 0.117653 1.47451e-12 Final line search alpha, max atom move = 1 1.47451e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68001 | 0.68001 | 0.68001 | 0.0 | 84.88 Neigh | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.30 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 3.41 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.11 Other | | 0.09026 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 900362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900362 -389.59957 -389.59957 -12.215872 -181.3676 45.465992 99.25399 -389.59957 0 900400 -389.59966 -389.59966 4.2394617 3.0598928 5.69494 3.9635524 -389.59966 0 900500 -389.59966 -389.59966 0.48489308 1.0167264 0.13269388 0.30525892 -389.59966 0 900600 -389.59966 -389.59966 0.07124952 0.39871067 -0.54242257 0.35746046 -389.59966 0 900700 -389.59966 -389.59966 -0.17759405 -0.10508818 -0.25027263 -0.17742135 -389.59966 0 900800 -389.59966 -389.59966 -0.11277427 -0.085425632 -0.14148071 -0.11141648 -389.59966 0 900900 -389.59966 -389.59966 5.4087123e-05 0.00019838487 -2.4779321e-05 -1.1344175e-05 -389.59966 0 901000 -389.59966 -389.59966 3.4129739e-06 -8.4198766e-05 1.0056586e-05 8.4381101e-05 -389.59966 0 901026 -389.59966 -389.59966 8.9666656e-06 1.4004732e-06 3.611842e-05 -1.0618897e-05 -389.59966 0 Loop time of 0.548532 on 1 procs for 664 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 = -389.59957246 -389.599660199 -389.599660199 Force two-norm initial, final = 0.251739 4.49175e-08 Force max component initial, final = 0.215302 4.28727e-08 Final line search alpha, max atom move = 1 4.28727e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46328 | 0.46328 | 0.46328 | 0.0 | 84.46 Neigh | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 1.29 Comm | 0.014161 | 0.014161 | 0.014161 | 0.0 | 2.58 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.12 Other | | 0.06319 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 901026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901026 -389.56763 -389.56763 -38.652463 -239.52633 10.090696 113.47824 -389.56763 0 901100 -389.56774 -389.56774 -0.87482827 -1.3472663 -0.65223029 -0.62498824 -389.56774 0 901200 -389.56775 -389.56775 0.29179414 -0.091954221 0.54978958 0.41754708 -389.56775 0 901300 -389.56775 -389.56775 0.19107544 -0.22179765 0.47573263 0.31929135 -389.56775 0 901400 -389.56775 -389.56775 -0.0091522127 0.053120263 0.056403978 -0.13698088 -389.56775 0 901500 -389.56775 -389.56775 0.00014010521 0.00062817145 0.0010405658 -0.0012484216 -389.56775 0 901518 -389.56775 -389.56775 0.00018574586 -0.0019794402 0.0010650227 0.001471655 -389.56775 0 Loop time of 0.380273 on 1 procs for 492 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 = -389.567633305 -389.567745393 -389.567745393 Force two-norm initial, final = 0.315195 3.25382e-06 Force max component initial, final = 0.28434 2.35036e-06 Final line search alpha, max atom move = 1 2.35036e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32194 | 0.32194 | 0.32194 | 0.0 | 84.66 Neigh | 0.0048747 | 0.0048747 | 0.0048747 | 0.0 | 1.28 Comm | 0.010089 | 0.010089 | 0.010089 | 0.0 | 2.65 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.04281 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 901518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901518 -389.53479 -389.53479 -35.010439 -214.95549 -31.723565 141.64774 -389.53479 0 901600 -389.53492 -389.53492 2.6948668 5.8898993 0.37412101 1.8205801 -389.53492 0 901700 -389.53492 -389.53492 0.061899191 0.21675348 0.18025538 -0.21131128 -389.53492 0 901800 -389.53492 -389.53492 0.01132432 0.017426848 0.00033533481 0.016210777 -389.53492 0 901900 -389.53492 -389.53492 -0.00037879671 0.0013517782 -0.0030935342 0.00060536594 -389.53492 0 902000 -389.53492 -389.53492 2.0770141e-05 -2.5473914e-06 5.4773422e-05 1.0084393e-05 -389.53492 0 902100 -389.53492 -389.53492 -8.464618e-07 -2.696681e-07 -7.3818204e-07 -1.5315353e-06 -389.53492 0 902178 -389.53492 -389.53492 3.392832e-08 -1.5872452e-07 3.0041369e-07 -3.9904215e-08 -389.53492 0 Loop time of 0.54342 on 1 procs for 660 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53478621 -389.534924882 -389.534924882 Force two-norm initial, final = 0.308419 4.13839e-10 Force max component initial, final = 0.255162 3.566e-10 Final line search alpha, max atom move = 1 3.566e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46411 | 0.46411 | 0.46411 | 0.0 | 85.41 Neigh | 0.0063808 | 0.0063808 | 0.0063808 | 0.0 | 1.17 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 4.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.12 Other | | 0.04585 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 902178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902178 -389.50371 -389.50371 16.882788 -62.918863 -59.301239 172.86847 -389.50371 0 902200 -389.50385 -389.50385 15.035893 -22.950073 15.730511 52.327241 -389.50385 0 902300 -389.50388 -389.50388 -0.83673792 -1.9992258 0.14731656 -0.65830449 -389.50388 0 902400 -389.50388 -389.50388 -0.019382257 0.026780392 -0.07275711 -0.012170054 -389.50388 0 902500 -389.50388 -389.50388 -0.015118435 -0.0074998416 -0.050767718 0.012912255 -389.50388 0 902600 -389.50388 -389.50388 -0.0086514164 -0.033781352 0.010094544 -0.0022674412 -389.50388 0 902677 -389.50388 -389.50388 -0.0061538518 -0.0066197632 -0.0053790731 -0.006462719 -389.50388 0 Loop time of 0.446134 on 1 procs for 499 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 = -389.503714444 -389.503879456 -389.503879456 Force two-norm initial, final = 0.230681 1.43027e-05 Force max component initial, final = 0.205196 7.85842e-06 Final line search alpha, max atom move = 1 7.85842e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36427 | 0.36427 | 0.36427 | 0.0 | 81.65 Neigh | 0.027165 | 0.027165 | 0.027165 | 0.0 | 6.09 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.04268 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 902677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902677 -389.47979 -389.47979 109.16221 175.20415 -43.71604 195.9985 -389.47979 0 902700 -389.47999 -389.47999 2.6479755 -2.1108844 8.8118862 1.2429245 -389.47999 0 902800 -389.48005 -389.48005 -0.59931179 1.1208469 -1.6883957 -1.2303866 -389.48005 0 902900 -389.48005 -389.48005 -0.042963938 -0.08395414 -0.1182405 0.07330283 -389.48005 0 903000 -389.48005 -389.48005 0.0045027353 -0.00380388 -0.0059409004 0.023252986 -389.48005 0 903100 -389.48005 -389.48005 3.8858794e-05 8.1649309e-05 2.7514924e-05 7.4121476e-06 -389.48005 0 903200 -389.48005 -389.48005 1.5581828e-07 1.6464675e-06 -5.9514913e-07 -5.838635e-07 -389.48005 0 903300 -389.48005 -389.48005 1.8824986e-09 1.0943497e-09 5.5164174e-08 -5.0611028e-08 -389.48005 0 903327 -389.48005 -389.48005 -1.8814063e-08 -1.6548237e-08 -1.6516797e-08 -2.3377156e-08 -389.48005 0 Loop time of 0.504551 on 1 procs for 650 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 = -389.479785053 -389.480047607 -389.480047607 Force two-norm initial, final = 0.318116 5.30067e-11 Force max component initial, final = 0.232658 2.77492e-11 Final line search alpha, max atom move = 1 2.77492e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42953 | 0.42953 | 0.42953 | 0.0 | 85.13 Neigh | 0.0066357 | 0.0066357 | 0.0066357 | 0.0 | 1.32 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 4.66 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.04418 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 903327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903327 -389.46472 -389.46472 29.949714 28.893075 -44.08728 105.04335 -389.46472 0 903400 -389.46479 -389.46479 -1.0517645 -0.36039369 0.47573969 -3.2706396 -389.46479 0 903500 -389.46479 -389.46479 0.27228935 0.22551334 0.35433016 0.23702454 -389.46479 0 903600 -389.46479 -389.46479 -0.0016960965 -0.010121633 0.00095708405 0.0040762591 -389.46479 0 903700 -389.46479 -389.46479 -8.6429261e-05 -0.00014348324 -0.00044041463 0.00032461008 -389.46479 0 903800 -389.46479 -389.46479 -4.3818654e-05 -0.00024453593 -1.1225062e-05 0.00012430503 -389.46479 0 903817 -389.46479 -389.46479 0.00021512148 0.00010548627 0.00048424016 5.5638021e-05 -389.46479 0 Loop time of 0.394183 on 1 procs for 490 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 = -389.464720846 -389.464792326 -389.464792326 Force two-norm initial, final = 0.140273 6.08335e-07 Force max component initial, final = 0.124711 5.74999e-07 Final line search alpha, max atom move = 1 5.74999e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33178 | 0.33178 | 0.33178 | 0.0 | 84.17 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 4.32 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 2.78 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.11 Other | | 0.03388 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 903817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903817 -389.44909 -389.44909 41.568694 18.60445 -10.94664 117.04827 -389.44909 0 903900 -389.44917 -389.44917 -4.054195 -3.2829194 -4.0062212 -4.8734444 -389.44917 0 904000 -389.44918 -389.44918 -1.502197 -1.8973982 -1.937698 -0.67149467 -389.44918 0 904100 -389.44918 -389.44918 -2.3653159 -2.6180875 -2.1063605 -2.3714997 -389.44918 0 904200 -389.44918 -389.44918 0.15806275 0.32195754 -0.29530686 0.44753756 -389.44918 0 904300 -389.44918 -389.44918 0.028093387 0.076491413 -0.024514152 0.0323029 -389.44918 0 904400 -389.44918 -389.44918 0.010974545 -0.01548181 0.012013644 0.036391802 -389.44918 0 904500 -389.44918 -389.44918 0.0042913314 0.0024962168 0.0043265136 0.0060512637 -389.44918 0 904600 -389.44918 -389.44918 -4.8870421e-06 6.4748203e-05 0.00010344435 -0.00018285368 -389.44918 0 904700 -389.44918 -389.44918 5.9094826e-07 6.0847959e-07 6.238224e-07 5.4054279e-07 -389.44918 0 904734 -389.44918 -389.44918 -6.5007281e-08 -6.7105901e-08 -6.1867072e-08 -6.6048869e-08 -389.44918 0 Loop time of 0.738642 on 1 procs for 917 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 = -389.449093257 -389.449178513 -389.449178513 Force two-norm initial, final = 0.14229 1.45921e-10 Force max component initial, final = 0.138971 7.96795e-11 Final line search alpha, max atom move = 1 7.96795e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61221 | 0.61221 | 0.61221 | 0.0 | 82.88 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 1.84 Comm | 0.030816 | 0.030816 | 0.030816 | 0.0 | 4.17 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.12 Other | | 0.08094 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904734 -389.43575 -389.43575 -31.590993 -171.52215 3.32197 73.427201 -389.43575 0 904800 -389.43581 -389.43581 -2.5294304 -2.2398324 -5.6908566 0.34239766 -389.43581 0 904900 -389.43581 -389.43581 0.56640511 0.55609014 0.66679778 0.4763274 -389.43581 0 905000 -389.43581 -389.43581 0.073529254 0.058764645 0.062143759 0.099679359 -389.43581 0 905100 -389.43581 -389.43581 -0.019663134 -0.041700148 0.021577828 -0.038867082 -389.43581 0 905194 -389.43581 -389.43581 0.00042823225 0.00064793569 0.00064625134 -9.4902912e-06 -389.43581 0 Loop time of 0.350247 on 1 procs for 460 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 = -389.435752603 -389.435805682 -389.435805682 Force two-norm initial, final = 0.22177 1.08991e-06 Force max component initial, final = 0.203661 7.69482e-07 Final line search alpha, max atom move = 1 7.69482e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29802 | 0.29802 | 0.29802 | 0.0 | 85.09 Neigh | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.64 Comm | 0.0090399 | 0.0090399 | 0.0090399 | 0.0 | 2.58 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Other | | 0.04044 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 905194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905194 -389.43307 -389.43307 -1.9247729 -111.61624 33.376321 72.465596 -389.43307 0 905200 -389.43309 -389.43309 -9.652066 -9.4778449 -9.2042591 -10.274094 -389.43309 0 905300 -389.43312 -389.43312 0.50292609 0.32305575 0.37288834 0.81283417 -389.43312 0 905400 -389.43312 -389.43312 -0.029342011 -0.049783742 0.089208203 -0.12745049 -389.43312 0 905500 -389.43312 -389.43312 0.0067402971 -0.0048616181 -0.031028859 0.056111369 -389.43312 0 905600 -389.43312 -389.43312 -0.00083225915 -0.0020590742 -0.0002665929 -0.00017111036 -389.43312 0 905700 -389.43312 -389.43312 -7.3681639e-05 0.00022858395 -2.2621035e-05 -0.00042700783 -389.43312 0 905800 -389.43312 -389.43312 0.00022293792 0.00040066149 2.1634481e-05 0.00024651781 -389.43312 0 905875 -389.43312 -389.43312 -1.5448113e-05 -1.5977375e-05 -7.9461175e-05 4.9094212e-05 -389.43312 0 Loop time of 0.544989 on 1 procs for 681 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 = -389.433067522 -389.433120602 -389.433120602 Force two-norm initial, final = 0.163145 1.13323e-07 Force max component initial, final = 0.132527 9.43465e-08 Final line search alpha, max atom move = 1 9.43465e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44872 | 0.44872 | 0.44872 | 0.0 | 82.34 Neigh | 0.0075238 | 0.0075238 | 0.0075238 | 0.0 | 1.38 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 4.34 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.11 Other | | 0.06435 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 905875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905875 -389.43676 -389.43676 83.724837 92.312558 45.214828 113.64712 -389.43676 0 905900 -389.43685 -389.43685 -0.19312976 -3.5347145 -18.255883 21.211208 -389.43685 0 906000 -389.43687 -389.43687 -2.7887944 -4.5008685 -2.5118759 -1.3536389 -389.43687 0 906100 -389.43688 -389.43688 -2.6668519 -2.7528158 -3.3302576 -1.9174823 -389.43688 0 906200 -389.43688 -389.43688 -1.5905481 -0.54140958 -2.256153 -1.9740818 -389.43688 0 906300 -389.43689 -389.43689 0.40009067 0.002079265 0.63499403 0.56319872 -389.43689 0 906400 -389.43689 -389.43689 0.090470725 0.032442588 0.17252914 0.066440444 -389.43689 0 906500 -389.43689 -389.43689 0.12122547 0.29544244 0.053956346 0.014277616 -389.43689 0 906600 -389.43689 -389.43689 -0.00018123142 0.0028741935 -0.01266641 0.0092485219 -389.43689 0 906700 -389.43689 -389.43689 0.00017470511 0.00022509693 2.7893624e-05 0.00027112479 -389.43689 0 906800 -389.43689 -389.43689 -2.3234097e-08 -6.9258627e-07 1.9159995e-06 -1.2931155e-06 -389.43689 0 906900 -389.43689 -389.43689 5.9934686e-09 -3.0472825e-07 1.0026213e-07 2.2244652e-07 -389.43689 0 906966 -389.43689 -389.43689 -3.5301577e-09 2.2481659e-09 3.0151322e-09 -1.5853771e-08 -389.43689 0 Loop time of 0.847287 on 1 procs for 1091 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 = -389.436760824 -389.436886156 -389.436886156 Force two-norm initial, final = 0.182905 2.13115e-11 Force max component initial, final = 0.134943 1.88247e-11 Final line search alpha, max atom move = 1 1.88247e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71495 | 0.71495 | 0.71495 | 0.0 | 84.38 Neigh | 0.011099 | 0.011099 | 0.011099 | 0.0 | 1.31 Comm | 0.030359 | 0.030359 | 0.030359 | 0.0 | 3.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.12 Other | | 0.08966 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 906966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906966 -389.44309 -389.44309 149.80671 215.60649 30.010465 203.80319 -389.44309 0 907000 -389.44345 -389.44345 38.756051 39.763967 37.572928 38.931258 -389.44345 0 907100 -389.44358 -389.44358 -0.054071991 -2.2442958 -0.12002054 2.2021004 -389.44358 0 907200 -389.44359 -389.44359 -0.15235138 -0.16872524 -0.45808397 0.16975506 -389.44359 0 907300 -389.44359 -389.44359 0.062788754 0.14411886 0.046547433 -0.0023000322 -389.44359 0 907400 -389.44359 -389.44359 0.0069924182 0.0065241283 0.0079433094 0.0065098168 -389.44359 0 907478 -389.44359 -389.44359 -0.0016406413 -0.0015994801 -0.0018851222 -0.0014373215 -389.44359 0 Loop time of 0.435846 on 1 procs for 512 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 = -389.443089156 -389.443585975 -389.443585975 Force two-norm initial, final = 0.355776 3.85745e-06 Force max component initial, final = 0.256046 2.23974e-06 Final line search alpha, max atom move = 1 2.23974e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34955 | 0.34955 | 0.34955 | 0.0 | 80.20 Neigh | 0.030056 | 0.030056 | 0.030056 | 0.0 | 6.90 Comm | 0.011789 | 0.011789 | 0.011789 | 0.0 | 2.70 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.12 Other | | 0.04386 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 907478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907478 -389.45208 -389.45208 150.16684 194.99199 2.4626536 253.04587 -389.45208 0 907500 -389.45257 -389.45257 -5.1541572 -6.117402 -5.5238621 -3.8212076 -389.45257 0 907600 -389.45276 -389.45276 6.1368433 11.915678 2.4865503 4.0083019 -389.45276 0 907700 -389.45277 -389.45277 0.19893482 0.039636259 0.33139132 0.22577689 -389.45277 0 907800 -389.45277 -389.45277 0.21625819 0.13874123 0.283203 0.22683032 -389.45277 0 907900 -389.45277 -389.45277 -0.20443363 -0.15255542 -0.28127315 -0.17947231 -389.45277 0 908000 -389.45277 -389.45277 -0.075182906 -0.11514664 -0.061847186 -0.048554888 -389.45277 0 908100 -389.45277 -389.45277 0.0072421901 -0.061662885 -0.016231144 0.099620599 -389.45277 0 908200 -389.45277 -389.45277 -0.00013855364 0.0037743711 0.0021639074 -0.0063539394 -389.45277 0 908300 -389.45277 -389.45277 0.00011199533 0.00010697356 0.00011632715 0.0001126853 -389.45277 0 908400 -389.45277 -389.45277 1.3528894e-07 1.2451421e-07 3.0336269e-08 2.5101633e-07 -389.45277 0 908500 -389.45277 -389.45277 -5.3954951e-10 -2.8171074e-09 -4.4420157e-09 5.6404745e-09 -389.45277 0 908524 -389.45277 -389.45277 -2.2705624e-09 -5.3343358e-09 5.1380175e-09 -6.6153687e-09 -389.45277 0 Loop time of 0.82086 on 1 procs for 1046 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 = -389.452082749 -389.452769003 -389.452769003 Force two-norm initial, final = 0.381122 1.3159e-11 Force max component initial, final = 0.300599 7.85788e-12 Final line search alpha, max atom move = 1 7.85788e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64797 | 0.64797 | 0.64797 | 0.0 | 78.94 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.94 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 3.70 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.12 Other | | 0.1172 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 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 : 908524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908524 -389.46185 -389.46185 153.90601 121.68491 8.1053911 331.92773 -389.46185 0 908600 -389.46274 -389.46274 -43.274196 -63.907101 -51.205908 -14.709579 -389.46274 0 908700 -389.46279 -389.46279 0.97061338 0.62597185 1.6885527 0.59731558 -389.46279 0 908800 -389.46279 -389.46279 0.21002699 0.41184864 0.17076824 0.047464094 -389.46279 0 908900 -389.46279 -389.46279 -0.44335525 -0.23179341 -0.37245672 -0.72581561 -389.46279 0 909000 -389.46279 -389.46279 0.029155843 0.026616661 0.03919405 0.021656817 -389.46279 0 909100 -389.46279 -389.46279 0.00022750772 -0.0041838509 0.0091737515 -0.0043073774 -389.46279 0 909200 -389.46279 -389.46279 -0.0021145355 -0.0020436716 -0.0024000019 -0.0018999329 -389.46279 0 909257 -389.46279 -389.46279 -1.515423e-05 8.9414693e-06 1.7886403e-05 -7.2290563e-05 -389.46279 0 Loop time of 0.610806 on 1 procs for 733 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 = -389.461848874 -389.462789818 -389.462789818 Force two-norm initial, final = 0.422056 2.37995e-07 Force max component initial, final = 0.394431 8.58858e-08 Final line search alpha, max atom move = 1 8.58858e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49499 | 0.49499 | 0.49499 | 0.0 | 81.04 Neigh | 0.038161 | 0.038161 | 0.038161 | 0.0 | 6.25 Comm | 0.027702 | 0.027702 | 0.027702 | 0.0 | 4.54 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.04915 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 116 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 : 909257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909257 -389.47063 -389.47063 199.72238 92.725039 37.328384 469.11372 -389.47063 0 909300 -389.47189 -389.47189 -2.4016023 8.6616557 13.284167 -29.15063 -389.47189 0 909400 -389.47206 -389.47206 3.1072233 1.1391466 5.1456047 3.0369186 -389.47206 0 909500 -389.47206 -389.47206 0.4866545 0.62560599 -0.31043175 1.1447893 -389.47206 0 909600 -389.47206 -389.47206 -0.040412062 -0.13037841 -0.23409697 0.24323919 -389.47206 0 909700 -389.47206 -389.47206 -0.025705208 -0.017133951 -0.027458462 -0.032523211 -389.47206 0 909800 -389.47206 -389.47206 0.06274978 0.033059343 0.049678497 0.1055115 -389.47206 0 909900 -389.47206 -389.47206 -0.013043282 -0.015208552 0.0051515763 -0.029072871 -389.47206 0 910000 -389.47206 -389.47206 -1.9530571e-05 -1.0513508e-05 0.00010115402 -0.00014923222 -389.47206 0 910100 -389.47206 -389.47206 -3.6601944e-06 2.1255334e-05 -5.3880086e-07 -3.1697117e-05 -389.47206 0 910200 -389.47206 -389.47206 -1.0385926e-09 -2.5709421e-09 -1.4182219e-09 8.7338616e-10 -389.47206 0 910291 -389.47206 -389.47206 -7.3169721e-09 -1.3760589e-08 -1.5444533e-08 7.2542058e-09 -389.47206 0 Loop time of 1.11039 on 1 procs for 1034 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 = -389.470630891 -389.472059674 -389.472059674 Force two-norm initial, final = 0.572785 2.64091e-11 Force max component initial, final = 0.55765 1.83685e-11 Final line search alpha, max atom move = 1 1.83685e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85366 | 0.85366 | 0.85366 | 0.0 | 76.88 Neigh | 0.077995 | 0.077995 | 0.077995 | 0.0 | 7.02 Comm | 0.052549 | 0.052549 | 0.052549 | 0.0 | 4.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.11 Other | | 0.1248 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 910291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910291 -389.47143 -389.47143 3.1677547 -28.720237 31.846811 6.3766893 -389.47143 0 910300 -389.47143 -389.47143 -0.15076757 1.0539243 -2.1289464 0.62271937 -389.47143 0 910400 -389.47143 -389.47143 -0.013619375 -0.017992468 -0.0062424567 -0.016623202 -389.47143 0 910500 -389.47143 -389.47143 7.3193113e-06 9.7511994e-06 -6.8529289e-05 8.0736023e-05 -389.47143 0 910600 -389.47143 -389.47143 1.6314381e-07 3.9777499e-07 -4.2914603e-07 5.2080247e-07 -389.47143 0 910700 -389.47143 -389.47143 1.1485103e-06 1.1860605e-06 1.1643189e-06 1.0951515e-06 -389.47143 0 910800 -389.47143 -389.47143 1.5088703e-08 1.6671463e-08 2.9629059e-08 -1.0344128e-09 -389.47143 0 910810 -389.47143 -389.47143 1.5353785e-08 8.5300599e-09 3.6398954e-08 1.1323403e-09 -389.47143 0 Loop time of 0.367815 on 1 procs for 519 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 = -389.47143109 -389.471432981 -389.471432981 Force two-norm initial, final = 0.0515718 5.08644e-11 Force max component initial, final = 0.0378698 4.32812e-11 Final line search alpha, max atom move = 1 4.32812e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31143 | 0.31143 | 0.31143 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.42 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.15 Other | | 0.04314 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 910810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910810 -389.4552 -389.4552 -175.82365 -133.11877 14.790035 -409.14222 -389.4552 0 910900 -389.45627 -389.45627 -1.4581062 -0.39676979 -2.9263504 -1.0511984 -389.45627 0 911000 -389.45631 -389.45631 -1.4823602 -2.0985472 -1.9898817 -0.35865158 -389.45631 0 911100 -389.45631 -389.45631 -0.01360445 -0.29421341 0.11752398 0.13587608 -389.45631 0 911200 -389.45631 -389.45631 -0.027307681 -0.058720458 -0.026033607 0.0028310228 -389.45631 0 911300 -389.45631 -389.45631 -0.016157046 0.011318549 -0.014467066 -0.045322622 -389.45631 0 911400 -389.45631 -389.45631 -0.00034403251 -0.00028972043 -0.00093159561 0.0001892185 -389.45631 0 911500 -389.45631 -389.45631 -1.7327246e-05 -1.7320629e-05 -1.3721773e-05 -2.0939337e-05 -389.45631 0 911600 -389.45631 -389.45631 8.9275909e-09 3.2214463e-10 -5.7556324e-09 3.2216261e-08 -389.45631 0 911700 -389.45631 -389.45631 1.9129997e-09 2.7840612e-09 1.7880999e-08 -1.4926061e-08 -389.45631 0 911800 -389.45631 -389.45631 -1.1529058e-09 -6.4786471e-09 -2.3884621e-09 5.4083919e-09 -389.45631 0 911848 -389.45631 -389.45631 -8.2908497e-09 -9.3430508e-09 -1.119359e-08 -4.3359084e-09 -389.45631 0 Loop time of 1.01477 on 1 procs for 1038 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 = -389.455204766 -389.456307939 -389.456307939 Force two-norm initial, final = 0.513974 1.8257e-11 Force max component initial, final = 0.486523 1.33033e-11 Final line search alpha, max atom move = 1 1.33033e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81336 | 0.81336 | 0.81336 | 0.0 | 80.15 Neigh | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.70 Comm | 0.026574 | 0.026574 | 0.026574 | 0.0 | 2.62 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.11 Other | | 0.1462 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 68 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 : 911848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911848 -389.42411 -389.42411 -137.55343 -133.60419 13.687847 -292.74396 -389.42411 0 911900 -389.42457 -389.42457 19.336336 22.207414 28.115243 7.6863497 -389.42457 0 912000 -389.42463 -389.42463 -0.45733979 -2.0038754 7.8206003 -7.1887442 -389.42463 0 912100 -389.42463 -389.42463 0.30178307 0.36892916 0.47580172 0.060618315 -389.42463 0 912200 -389.42463 -389.42463 0.042285631 1.4091954 1.2056699 -2.4880084 -389.42463 0 912300 -389.42463 -389.42463 -0.19035444 -0.11596053 -0.046849275 -0.40825353 -389.42463 0 912400 -389.42463 -389.42463 0.044178343 0.060448585 0.047225398 0.024861047 -389.42463 0 912500 -389.42463 -389.42463 0.00010725969 -0.00034131882 -9.7775802e-05 0.00076087368 -389.42463 0 912600 -389.42463 -389.42463 1.3653865e-07 -6.0181087e-07 -2.2074763e-06 3.2189031e-06 -389.42463 0 912667 -389.42463 -389.42463 -7.2723392e-08 1.3217871e-08 -1.269141e-07 -1.0447395e-07 -389.42463 0 Loop time of 0.537395 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42411036 -389.424631732 -389.424631732 Force two-norm initial, final = 0.384851 2.01299e-10 Force max component initial, final = 0.347993 1.50805e-10 Final line search alpha, max atom move = 1 1.50805e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4328 | 0.4328 | 0.4328 | 0.0 | 80.54 Neigh | 0.027073 | 0.027073 | 0.027073 | 0.0 | 5.04 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.58 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.15 Other | | 0.05734 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14253 Ave neighs/atom = 122.871 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 : 912667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912667 -389.36853 -389.36853 -18.712152 -108.63814 22.785637 29.716048 -389.36853 0 912700 -389.36906 -389.36906 2.0426152 0.66893642 4.6916337 0.76727538 -389.36906 0 912800 -389.36907 -389.36907 -0.11891757 -0.086098422 -0.061119694 -0.2095346 -389.36907 0 912900 -389.36907 -389.36907 0.020941899 -0.16304853 0.012745266 0.21312896 -389.36907 0 913000 -389.36907 -389.36907 0.020959116 0.02200237 0.08379196 -0.04291698 -389.36907 0 913100 -389.36907 -389.36907 0.0023085239 0.0041327143 0.0004243355 0.002368522 -389.36907 0 913172 -389.36907 -389.36907 0.00053853298 -0.00019733264 0.0011175194 0.00069541213 -389.36907 0 Loop time of 0.326214 on 1 procs for 505 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 = -389.368526283 -389.369067526 -389.369067526 Force two-norm initial, final = 0.163346 1.63231e-06 Force max component initial, final = 0.129108 1.32794e-06 Final line search alpha, max atom move = 1 1.32794e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26989 | 0.26989 | 0.26989 | 0.0 | 82.74 Neigh | 0.0085511 | 0.0085511 | 0.0085511 | 0.0 | 2.62 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 3.49 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.14 Other | | 0.03582 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14317 ave 14317 max 14317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14317 Ave neighs/atom = 123.422 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 : 913172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913172 -389.28591 -389.28591 105.21876 -24.474879 15.693212 324.43795 -389.28591 0 913200 -389.2882 -389.2882 -38.148394 -58.447653 -56.378029 0.38050089 -389.2882 0 913300 -389.28829 -389.28829 -0.39294533 0.47730162 1.2320698 -2.8882074 -389.28829 0 913400 -389.28829 -389.28829 0.22545956 0.18472444 0.18354776 0.30810648 -389.28829 0 913500 -389.28829 -389.28829 0.17107081 0.20554214 0.21704196 0.090628335 -389.28829 0 913600 -389.28829 -389.28829 -0.054585651 -0.037336972 -0.085050393 -0.041369589 -389.28829 0 913700 -389.28829 -389.28829 0.0031051828 0.02347325 0.021034189 -0.035191891 -389.28829 0 913800 -389.28829 -389.28829 -0.0017839644 0.024589418 -0.012051757 -0.017889554 -389.28829 0 913836 -389.28829 -389.28829 0.015017126 0.023767422 -0.0056541596 0.026938115 -389.28829 0 Loop time of 0.650849 on 1 procs for 664 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 = -389.285906406 -389.288289058 -389.288289058 Force two-norm initial, final = 0.427918 4.51073e-05 Force max component initial, final = 0.385571 3.201e-05 Final line search alpha, max atom move = 1 3.201e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53611 | 0.53611 | 0.53611 | 0.0 | 82.37 Neigh | 0.023663 | 0.023663 | 0.023663 | 0.0 | 3.64 Comm | 0.037142 | 0.037142 | 0.037142 | 0.0 | 5.71 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.11 Other | | 0.05309 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 Neighbor list builds = 64 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 : 913836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913836 -389.18266 -389.18266 207.30636 65.12446 25.385842 531.40877 -389.18266 0 913900 -389.18716 -389.18716 4.1368172 10.123504 -9.8277059 12.114654 -389.18716 0 914000 -389.18722 -389.18722 0.67786417 0.6924006 0.69405055 0.64714136 -389.18722 0 914100 -389.18722 -389.18722 -0.099301402 -0.11591809 -0.10216345 -0.079822664 -389.18722 0 914200 -389.18722 -389.18722 0.0087955827 0.016185183 0.00021117301 0.0099903918 -389.18722 0 914300 -389.18722 -389.18722 0.00092537102 0.00046949218 0.0014127724 0.00089384852 -389.18722 0 914400 -389.18722 -389.18722 3.485981e-08 4.6076675e-08 6.8771152e-08 -1.0268396e-08 -389.18722 0 914449 -389.18722 -389.18722 6.943024e-09 3.3289442e-09 1.6830739e-10 1.733182e-08 -389.18722 0 Loop time of 0.422042 on 1 procs for 613 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 = -389.182664571 -389.187224916 -389.187224916 Force two-norm initial, final = 0.684753 5.39433e-11 Force max component initial, final = 0.631629 2.05985e-11 Final line search alpha, max atom move = 1 2.05985e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33653 | 0.33653 | 0.33653 | 0.0 | 79.74 Neigh | 0.025112 | 0.025112 | 0.025112 | 0.0 | 5.95 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 4.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.14 Other | | 0.04143 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 914449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914449 -389.06862 -389.06862 343.67853 216.32237 86.887805 727.82542 -389.06862 0 914500 -389.07566 -389.07566 10.488251 -5.6631033 14.286109 22.841748 -389.07566 0 914600 -389.07577 -389.07577 -0.72375027 -1.9747684 0.7120701 -0.90855253 -389.07577 0 914700 -389.07578 -389.07578 -0.025432406 -0.73032629 1.1849094 -0.53088031 -389.07578 0 914800 -389.07578 -389.07578 0.028853036 0.028623391 0.031154952 0.026780765 -389.07578 0 914900 -389.07578 -389.07578 0.00027842797 -0.00040748998 0.0018809325 -0.00063815864 -389.07578 0 915000 -389.07578 -389.07578 0.00024031288 0.00021744003 0.00042735582 7.6142797e-05 -389.07578 0 915100 -389.07578 -389.07578 4.7207277e-08 1.0228795e-07 -1.6212522e-07 2.014591e-07 -389.07578 0 915200 -389.07578 -389.07578 2.4529463e-07 5.8813324e-08 -3.9194526e-07 1.0690158e-06 -389.07578 0 915294 -389.07578 -389.07578 4.5765772e-09 3.3567156e-09 4.7612614e-09 5.6117546e-09 -389.07578 0 Loop time of 0.555741 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068617037 -389.075779587 -389.075779587 Force two-norm initial, final = 0.959925 1.04327e-11 Force max component initial, final = 0.865325 6.67205e-12 Final line search alpha, max atom move = 1 6.67205e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44044 | 0.44044 | 0.44044 | 0.0 | 79.25 Neigh | 0.034305 | 0.034305 | 0.034305 | 0.0 | 6.17 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 3.70 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.14 Other | | 0.05951 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 915294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915294 -388.95549 -388.95549 487.10906 402.46114 173.21005 885.656 -388.95549 0 915300 -388.96242 -388.96242 -65.130334 -44.869088 -159.0381 8.5161881 -388.96242 0 915400 -388.96517 -388.96517 -31.789367 -43.063473 -42.02088 -10.283748 -388.96517 0 915500 -388.9653 -388.9653 0.020398488 -0.53896006 -0.16105443 0.76120994 -388.9653 0 915600 -388.96531 -388.96531 -0.024306231 0.20221022 -0.54236408 0.26723517 -388.96531 0 915700 -388.96531 -388.96531 0.28155034 0.28808634 0.35641093 0.20015373 -388.96531 0 915800 -388.96531 -388.96531 -7.8149642e-06 -0.00070201783 0.00023575921 0.00044281373 -388.96531 0 915900 -388.96531 -388.96531 -2.7066959e-07 3.8466917e-06 -4.6747726e-07 -4.1912232e-06 -388.96531 0 916000 -388.96531 -388.96531 -1.0824486e-08 1.2466627e-08 -4.6684975e-08 1.7448879e-09 -388.96531 0 916027 -388.96531 -388.96531 -1.1137105e-07 -7.5583724e-08 -1.006314e-07 -1.5789801e-07 -388.96531 0 Loop time of 0.56559 on 1 procs for 733 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 = -388.955494463 -388.965305512 -388.965305512 Force two-norm initial, final = 1.22686 2.40768e-10 Force max component initial, final = 1.05346 1.87843e-10 Final line search alpha, max atom move = 1 1.87843e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44416 | 0.44416 | 0.44416 | 0.0 | 78.53 Neigh | 0.035855 | 0.035855 | 0.035855 | 0.0 | 6.34 Comm | 0.029459 | 0.029459 | 0.029459 | 0.0 | 5.21 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.13 Other | | 0.0552 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916027 -388.84961 -388.84961 368.92758 205.55861 66.766205 834.45792 -388.84961 0 916100 -388.85835 -388.85835 -32.413935 -70.214043 -45.022431 17.994669 -388.85835 0 916200 -388.85847 -388.85847 -0.99149072 -7.2218312 4.0546256 0.19273345 -388.85847 0 916300 -388.85847 -388.85847 0.18479901 0.2815613 0.15072171 0.12211402 -388.85847 0 916400 -388.85847 -388.85847 -0.0062255031 -0.12513013 -0.011563433 0.11801705 -388.85847 0 916500 -388.85847 -388.85847 -0.12111781 -0.11460348 -0.23311397 -0.015635973 -388.85847 0 916600 -388.85847 -388.85847 -0.17790438 -0.35538431 -0.027611585 -0.15071724 -388.85847 0 916700 -388.85847 -388.85847 -0.11896778 -0.047573744 -0.26926394 -0.040065655 -388.85847 0 916800 -388.85847 -388.85847 0.012169737 0.018582783 -0.054501683 0.072428111 -388.85847 0 916900 -388.85847 -388.85847 0.0004990429 0.00015022813 0.0008508296 0.00049607096 -388.85847 0 917000 -388.85847 -388.85847 3.1895616e-05 3.3404416e-05 -0.00012865751 0.00019093994 -388.85847 0 917100 -388.85847 -388.85847 -1.1848635e-08 -3.9628023e-07 9.6968957e-07 -6.0895524e-07 -388.85847 0 917200 -388.85847 -388.85847 2.1756619e-09 -5.9087588e-09 -3.238952e-09 1.5674696e-08 -388.85847 0 917300 -388.85847 -388.85847 5.5252763e-09 4.8948135e-09 1.3059591e-08 -1.3785758e-09 -388.85847 0 917400 -388.85847 -388.85847 -2.7319362e-09 1.0616067e-08 -1.9378021e-08 5.6614596e-10 -388.85847 0 917442 -388.85847 -388.85847 -2.8366384e-09 -2.6778766e-09 -2.406601e-09 -3.4254377e-09 -388.85847 0 Loop time of 1.15864 on 1 procs for 1415 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 = -388.84960988 -388.858473512 -388.858473512 Force two-norm initial, final = 1.0759 6.3048e-12 Force max component initial, final = 0.993223 4.0767e-12 Final line search alpha, max atom move = 1 4.0767e-12 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89421 | 0.89421 | 0.89421 | 0.0 | 77.18 Neigh | 0.096607 | 0.096607 | 0.096607 | 0.0 | 8.34 Comm | 0.035625 | 0.035625 | 0.035625 | 0.0 | 3.07 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.13 Other | | 0.1304 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 917442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917442 -388.74648 -388.74648 422.08305 294.36385 95.031966 876.85334 -388.74648 0 917500 -388.75651 -388.75651 -21.219088 -81.753027 -15.481968 33.57773 -388.75651 0 917600 -388.75709 -388.75709 4.1129267 11.301487 -4.7853383 5.8226313 -388.75709 0 917700 -388.75713 -388.75713 0.12221148 -0.28782831 0.71472869 -0.060265933 -388.75713 0 917800 -388.75713 -388.75713 -0.0031931247 -0.025478943 0.0095279573 0.0063716119 -388.75713 0 917900 -388.75713 -388.75713 -0.0013161933 0.0012624691 -0.0090508032 0.0038397542 -388.75713 0 918000 -388.75713 -388.75713 0.00014048224 0.00020944325 0.00017280357 3.9199904e-05 -388.75713 0 918100 -388.75713 -388.75713 6.7922581e-06 2.1193872e-05 5.4576075e-06 -6.2747055e-06 -388.75713 0 918200 -388.75713 -388.75713 -4.029086e-07 -6.8450484e-07 -8.9397205e-08 -4.3482376e-07 -388.75713 0 918300 -388.75713 -388.75713 4.3049901e-08 6.7443184e-08 3.6377115e-08 2.5329404e-08 -388.75713 0 918311 -388.75713 -388.75713 -3.9664309e-08 -4.1212985e-08 -2.38122e-08 -5.3967742e-08 -388.75713 0 Loop time of 0.775751 on 1 procs for 869 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 = -388.746475129 -388.75713021 -388.75713021 Force two-norm initial, final = 1.15503 8.59249e-11 Force max component initial, final = 1.04425 6.42641e-11 Final line search alpha, max atom move = 1 6.42641e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 68.25 Neigh | 0.15302 | 0.15302 | 0.15302 | 0.0 | 19.73 Comm | 0.023882 | 0.023882 | 0.023882 | 0.0 | 3.08 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.12 Other | | 0.06828 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 137 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 : 918311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918311 -388.75721 -388.75721 0.19072594 0.2931549 0.42683941 -0.14781648 -388.75721 0 918379 -388.75721 -388.75721 -0.0037685308 -0.003414885 -0.0013788254 -0.0065118819 -388.75721 0 Loop time of 0.0512671 on 1 procs for 68 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 = -388.757210115 -388.757210117 -388.757210117 Force two-norm initial, final = 0.000655749 8.93267e-06 Force max component initial, final = 0.00050869 7.76061e-06 Final line search alpha, max atom move = 1 7.76061e-06 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043194 | 0.043194 | 0.043194 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.15 Other | | 0.00612 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918379 -388.65983 -388.65983 489.39631 419.05619 160.33735 888.79537 -388.65983 0 918400 -388.67183 -388.67183 -13.870135 -8.1972813 -22.091434 -11.32169 -388.67183 0 918500 -388.67396 -388.67396 -1.2739534 -3.9760421 0.31015608 -0.15597424 -388.67396 0 918600 -388.67407 -388.67407 -0.16121015 0.22905062 -0.38106249 -0.33161858 -388.67407 0 918700 -388.67407 -388.67407 -0.61428847 -1.5047729 0.16388992 -0.50198243 -388.67407 0 918800 -388.67407 -388.67407 -0.00059150438 -0.00061320105 -0.0010295119 -0.00013180019 -388.67407 0 918900 -388.67407 -388.67407 -0.00018886403 0.00069950766 -0.012505543 0.011239443 -388.67407 0 919000 -388.67407 -388.67407 -0.0019438361 -0.0021675984 -0.0023133891 -0.0013505209 -388.67407 0 919100 -388.67407 -388.67407 -1.4585578e-05 0.00014917685 -0.00032030426 0.00012737068 -388.67407 0 919200 -388.67407 -388.67407 -1.7454968e-07 -2.0628019e-07 -1.8247482e-07 -1.3489402e-07 -388.67407 0 919256 -388.67407 -388.67407 1.6074834e-09 1.0120411e-08 -8.5329605e-11 -5.2126316e-09 -388.67407 0 Loop time of 0.877258 on 1 procs for 877 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 = -388.659827466 -388.674068715 -388.674068715 Force two-norm initial, final = 1.23035 1.78489e-11 Force max component initial, final = 1.05923 1.20749e-11 Final line search alpha, max atom move = 1 1.20749e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73427 | 0.73427 | 0.73427 | 0.0 | 83.70 Neigh | 0.031277 | 0.031277 | 0.031277 | 0.0 | 3.57 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.46 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.08908 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 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 -388.60496 -388.60496 443.13219 430.51867 217.46985 681.40803 -388.60496 0 919300 -388.61955 -388.61955 -2.0906604 -6.2118042 12.426165 -12.486342 -388.61955 0 919400 -388.62443 -388.62443 -73.668879 -92.814694 -41.022023 -87.16992 -388.62443 0 919500 -388.62553 -388.62553 -7.6406701 -7.689915 -8.4866776 -6.7454175 -388.62553 0 919600 -388.62555 -388.62555 0.16392421 0.32164147 0.20273075 -0.032599583 -388.62555 0 919700 -388.62555 -388.62555 -0.16615805 0.41695405 -1.3029391 0.38751092 -388.62555 0 919800 -388.62555 -388.62555 0.0046398679 -0.13211661 -0.19422106 0.34025727 -388.62555 0 919900 -388.62555 -388.62555 -0.049406723 -0.04447882 1.4727223e-05 -0.10375608 -388.62555 0 920000 -388.62555 -388.62555 0.0054687866 -0.0032360927 -0.0075622931 0.027204746 -388.62555 0 920097 -388.62555 -388.62555 -4.1072446e-06 0.00028139218 9.0383569e-05 -0.00038409749 -388.62555 0 Loop time of 0.741147 on 1 procs for 841 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 = -388.604963389 -388.625552654 -388.625552654 Force two-norm initial, final = 1.03026 2.41246e-06 Force max component initial, final = 0.812994 5.20587e-07 Final line search alpha, max atom move = 1 5.20587e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57274 | 0.57274 | 0.57274 | 0.0 | 77.28 Neigh | 0.05027 | 0.05027 | 0.05027 | 0.0 | 6.78 Comm | 0.033133 | 0.033133 | 0.033133 | 0.0 | 4.47 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.11 Other | | 0.084 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 147 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920097 -388.60089 -388.60089 446.54249 426.11224 230.34566 683.16957 -388.60089 0 920100 -388.60171 -388.60171 651.74107 688.00575 586.40839 680.80906 -388.60171 0 920200 -388.61577 -388.61577 28.891746 24.806589 40.230214 21.638434 -388.61577 0 920300 -388.61654 -388.61654 -1.9983162 2.4167091 2.515717 -10.927375 -388.61654 0 920400 -388.61655 -388.61655 0.2845676 -1.1707226 2.2782488 -0.25382335 -388.61655 0 920500 -388.61656 -388.61656 0.041273771 -0.016816799 0.048567907 0.092070206 -388.61656 0 920600 -388.61656 -388.61656 -0.019681695 -0.0161652 -0.025399483 -0.017480402 -388.61656 0 920637 -388.61656 -388.61656 4.0477663e-05 -0.00084381248 0.00085437156 0.00011087391 -388.61656 0 Loop time of 0.447417 on 1 procs for 540 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 = -388.600886256 -388.616556358 -388.616556358 Force two-norm initial, final = 1.02477 2.90842e-06 Force max component initial, final = 0.81708 1.0238e-06 Final line search alpha, max atom move = 1 1.0238e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31429 | 0.31429 | 0.31429 | 0.0 | 70.25 Neigh | 0.05752 | 0.05752 | 0.05752 | 0.0 | 12.86 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.79 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.05799 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 163 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920637 -388.62365 -388.62365 448.48666 539.54441 75.704213 730.21137 -388.62365 0 920700 -388.63702 -388.63702 -36.566134 -42.200774 -57.985078 -9.51255 -388.63702 0 920800 -388.6385 -388.6385 -23.44648 -37.901526 -17.656333 -14.781582 -388.6385 0 920900 -388.63857 -388.63857 0.63068524 -1.4728802 0.44350013 2.9214358 -388.63857 0 921000 -388.63857 -388.63857 -0.069095865 -0.00035853775 -0.14298439 -0.063944664 -388.63857 0 921100 -388.63857 -388.63857 -0.1306492 0.00020882642 -0.21117939 -0.18097705 -388.63857 0 921200 -388.63857 -388.63857 -0.11676795 -0.19240293 0.10647236 -0.26437329 -388.63857 0 921300 -388.63857 -388.63857 -0.040570536 -0.037965177 -0.12716249 0.043416057 -388.63857 0 921376 -388.63857 -388.63857 -0.029211285 -0.043657422 -0.094437204 0.050460771 -388.63857 0 Loop time of 1.01622 on 1 procs for 739 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 = -388.62365165 -388.638571431 -388.638571431 Force two-norm initial, final = 1.10536 0.000139058 Force max component initial, final = 0.874913 0.000113381 Final line search alpha, max atom move = 1 0.000113381 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 68.93 Neigh | 0.11316 | 0.11316 | 0.11316 | 0.0 | 11.14 Comm | 0.052802 | 0.052802 | 0.052802 | 0.0 | 5.20 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.012487 | 0.012487 | 0.012487 | 0.0 | 1.23 Other | | 0.1371 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921376 -388.66154 -388.66154 212.05897 244.85376 74.136844 317.1863 -388.66154 0 921400 -388.66293 -388.66293 24.707833 39.246459 26.986544 7.890495 -388.66293 0 921500 -388.66335 -388.66335 1.2488832 5.9943385 -5.0420534 2.7943646 -388.66335 0 921600 -388.66337 -388.66337 -0.71491573 -1.1319285 -1.8503244 0.83750564 -388.66337 0 921700 -388.66337 -388.66337 -0.77205647 -0.60829934 -0.011658755 -1.6962113 -388.66337 0 921800 -388.66337 -388.66337 0.0004973805 -0.01879358 0.081397657 -0.061111936 -388.66337 0 921900 -388.66337 -388.66337 0.018246429 0.016395861 0.02147879 0.016864636 -388.66337 0 922000 -388.66337 -388.66337 0.0021419095 -0.016139584 0.013591676 0.0089736363 -388.66337 0 922100 -388.66337 -388.66337 0.00035074062 -0.0033753768 0.003959591 0.00046800763 -388.66337 0 922200 -388.66337 -388.66337 0.00024604808 0.00022771448 0.00024204766 0.00026838209 -388.66337 0 922300 -388.66337 -388.66337 -3.0285873e-09 -1.0878194e-07 2.3977417e-08 7.5718759e-08 -388.66337 0 922385 -388.66337 -388.66337 -4.8500478e-10 2.8650596e-09 1.6175992e-10 -4.4818338e-09 -388.66337 0 Loop time of 0.929416 on 1 procs for 1009 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 = -388.661542158 -388.6633671 -388.6633671 Force two-norm initial, final = 0.496609 8.81699e-12 Force max component initial, final = 0.380669 5.37952e-12 Final line search alpha, max atom move = 1 5.37952e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71388 | 0.71388 | 0.71388 | 0.0 | 76.81 Neigh | 0.082782 | 0.082782 | 0.082782 | 0.0 | 8.91 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 2.63 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.11 Other | | 0.1071 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 86 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 : 922385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922385 -388.67848 -388.67848 140.30109 164.5213 49.612236 206.76972 -388.67848 0 922400 -388.67896 -388.67896 17.522093 55.447925 54.634766 -57.516413 -388.67896 0 922500 -388.67918 -388.67918 -9.9182287 -15.794721 -5.0882677 -8.8716969 -388.67918 0 922600 -388.67919 -388.67919 -0.06148521 -0.14429978 -0.0067546984 -0.033401157 -388.67919 0 922700 -388.67919 -388.67919 -0.081874985 -0.2051178 0.033318019 -0.073825175 -388.67919 0 922800 -388.67919 -388.67919 -0.025368017 -0.1690473 -0.092715871 0.18565911 -388.67919 0 922900 -388.67919 -388.67919 0.012587915 0.0065036105 0.012538848 0.018721286 -388.67919 0 923000 -388.67919 -388.67919 0.037535102 0.065974345 0.061755878 -0.015124916 -388.67919 0 923091 -388.67919 -388.67919 0.0046361445 0.0075571537 0.0054520871 0.00089919255 -388.67919 0 Loop time of 0.518212 on 1 procs for 706 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 = -388.678481928 -388.679188825 -388.679188825 Force two-norm initial, final = 0.327532 1.68756e-05 Force max component initial, final = 0.248279 9.07594e-06 Final line search alpha, max atom move = 1 9.07594e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41778 | 0.41778 | 0.41778 | 0.0 | 80.62 Neigh | 0.026383 | 0.026383 | 0.026383 | 0.0 | 5.09 Comm | 0.01818 | 0.01818 | 0.01818 | 0.0 | 3.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.13 Other | | 0.05503 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 923091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923091 -388.68263 -388.68263 31.10503 36.670582 11.054692 45.589816 -388.68263 0 923100 -388.68265 -388.68265 2.0634831 1.6981614 -6.1293434 10.621631 -388.68265 0 923200 -388.68266 -388.68266 -1.7619032 -1.9459247 -0.89356229 -2.4462225 -388.68266 0 923300 -388.68266 -388.68266 -0.78932393 -0.98477871 0.10672093 -1.489914 -388.68266 0 923400 -388.68266 -388.68266 -0.51843572 -0.24802639 -0.45460612 -0.85267464 -388.68266 0 923500 -388.68266 -388.68266 -0.14948044 -0.19442699 -0.17329633 -0.080718013 -388.68266 0 923600 -388.68266 -388.68266 -0.072449878 -0.020625295 -0.04753585 -0.14918849 -388.68266 0 923700 -388.68266 -388.68266 -0.014301774 -0.014475063 -0.011857968 -0.01657229 -388.68266 0 923718 -388.68266 -388.68266 -0.0021198983 -0.0025689104 0.0002354063 -0.0040261909 -388.68266 0 Loop time of 0.722375 on 1 procs for 627 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 = -388.682627763 -388.682660907 -388.682660907 Force two-norm initial, final = 0.0725349 1.34756e-05 Force max component initial, final = 0.0547591 4.83605e-06 Final line search alpha, max atom move = 1 4.83605e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57723 | 0.57723 | 0.57723 | 0.0 | 79.91 Neigh | 0.0045972 | 0.0045972 | 0.0045972 | 0.0 | 0.64 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 2.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.125 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923718 -388.67293 -388.67293 -84.966775 -100.64327 -30.172957 -124.0841 -388.67293 0 923800 -388.67317 -388.67317 4.5343249 1.9765225 5.3048588 6.3215933 -388.67317 0 923900 -388.67318 -388.67318 -0.010763169 -0.70187731 -0.076619071 0.74620687 -388.67318 0 924000 -388.67318 -388.67318 -0.15318305 -0.057786398 -0.069948116 -0.33181464 -388.67318 0 924100 -388.67318 -388.67318 -0.0036974094 0.07364459 -0.030102343 -0.054634475 -388.67318 0 924200 -388.67318 -388.67318 0.17274978 0.16842816 0.16851888 0.18130231 -388.67318 0 924243 -388.67318 -388.67318 0.022406139 0.060522188 -0.0073457616 0.014041991 -388.67318 0 Loop time of 0.350588 on 1 procs for 525 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 = -388.672927072 -388.673176724 -388.673176724 Force two-norm initial, final = 0.198056 7.56212e-05 Force max component initial, final = 0.149051 7.26917e-05 Final line search alpha, max atom move = 1 7.26917e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28405 | 0.28405 | 0.28405 | 0.0 | 81.02 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 4.29 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.59 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.14 Other | | 0.03832 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 924243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924243 -388.6515 -388.6515 -163.79618 -195.1541 -58.789396 -237.44505 -388.6515 0 924300 -388.65249 -388.65249 -3.210485 2.6663347 -5.3781727 -6.9196171 -388.65249 0 924400 -388.65255 -388.65255 1.4375403 1.4859884 1.4465888 1.3800437 -388.65255 0 924500 -388.65255 -388.65255 -0.71067228 -0.87171378 -0.53045052 -0.72985253 -388.65255 0 924600 -388.65255 -388.65255 -0.17384866 -0.01814827 0.44884448 -0.9522422 -388.65255 0 924700 -388.65255 -388.65255 -0.0077216315 -0.007799387 -0.016937435 0.0015719276 -388.65255 0 924800 -388.65255 -388.65255 -0.00027190748 -0.00047012477 -0.00025341467 -9.2182986e-05 -388.65255 0 924900 -388.65255 -388.65255 -6.358367e-06 -3.3843038e-06 2.1865739e-06 -1.7877371e-05 -388.65255 0 924965 -388.65255 -388.65255 -1.9226058e-07 8.4150093e-07 1.8670921e-06 -3.2853748e-06 -388.65255 0 Loop time of 0.463408 on 1 procs for 722 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 = -388.651499971 -388.652552828 -388.652552828 Force two-norm initial, final = 0.381062 7.04784e-09 Force max component initial, final = 0.285167 3.94526e-09 Final line search alpha, max atom move = 1 3.94526e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38033 | 0.38033 | 0.38033 | 0.0 | 82.07 Neigh | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.46 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.15 Other | | 0.05021 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 924965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924965 -388.62331 -388.62331 -233.51201 -292.8092 -76.003883 -331.72294 -388.62331 0 925000 -388.62563 -388.62563 -37.424883 -46.005979 -30.638293 -35.630376 -388.62563 0 925100 -388.62604 -388.62604 0.10915923 4.9300887 -3.7973543 -0.80525673 -388.62604 0 925200 -388.62605 -388.62605 -0.29069941 -0.4466799 -0.77682323 0.35140491 -388.62605 0 925300 -388.62605 -388.62605 -0.88872008 -0.59069154 -2.0627723 -0.012696412 -388.62605 0 925400 -388.62605 -388.62605 -0.13420941 -0.080165917 -0.18106223 -0.14140008 -388.62605 0 925500 -388.62605 -388.62605 0.0070375478 -0.0053014742 0.0077504007 0.018663717 -388.62605 0 925600 -388.62605 -388.62605 2.4054744e-05 2.1627199e-05 -1.6192776e-05 6.6729808e-05 -388.62605 0 925700 -388.62605 -388.62605 -4.126967e-08 -2.6679787e-07 1.9676338e-07 -5.3774516e-08 -388.62605 0 925800 -388.62605 -388.62605 -9.309455e-08 8.9514835e-08 -1.6794645e-09 -3.6711902e-07 -388.62605 0 925819 -388.62605 -388.62605 7.0743295e-09 7.834634e-09 9.1700093e-09 4.2183452e-09 -388.62605 0 Loop time of 0.619064 on 1 procs for 854 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623314461 -388.62605149 -388.62605149 Force two-norm initial, final = 0.546313 1.91325e-11 Force max component initial, final = 0.398232 1.0999e-11 Final line search alpha, max atom move = 1 1.0999e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49454 | 0.49454 | 0.49454 | 0.0 | 79.88 Neigh | 0.039131 | 0.039131 | 0.039131 | 0.0 | 6.32 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 4.43 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.057 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 925819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925819 -388.60188 -388.60188 -352.39942 -499.86115 -81.252523 -476.0846 -388.60188 0 925900 -388.60806 -388.60806 82.403123 88.724479 84.283053 74.201836 -388.60806 0 926000 -388.60824 -388.60824 4.3287694 1.7579557 6.2475707 4.9807817 -388.60824 0 926100 -388.60832 -388.60832 -2.3304273 3.3593766 -1.3604488 -8.9902096 -388.60832 0 926200 -388.61049 -388.61049 1.8233722 -0.82935409 24.052929 -17.753458 -388.61049 0 926300 -388.61057 -388.61057 -0.37106125 -1.0058454 -0.26728795 0.15994956 -388.61057 0 926400 -388.61057 -388.61057 -0.67703328 -1.0130934 -0.60612261 -0.41188384 -388.61057 0 926500 -388.61057 -388.61057 -0.27745381 -0.27522666 -0.37081975 -0.18631501 -388.61057 0 926600 -388.61057 -388.61057 -0.082031231 -0.030167018 -0.109925 -0.10600168 -388.61057 0 926700 -388.61057 -388.61057 -0.0021699272 -0.0010300457 -0.0030375024 -0.0024422336 -388.61057 0 926800 -388.61057 -388.61057 -0.019189633 -0.020425697 -0.015240501 -0.021902702 -388.61057 0 926834 -388.61057 -388.61057 -0.003188403 -0.0027545202 -0.0060449483 -0.00076574044 -388.61057 0 Loop time of 0.867709 on 1 procs for 1015 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 = -388.601882325 -388.610573827 -388.610573827 Force two-norm initial, final = 0.844368 9.07705e-06 Force max component initial, final = 0.59964 7.22894e-06 Final line search alpha, max atom move = 1 7.22894e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63055 | 0.63055 | 0.63055 | 0.0 | 72.67 Neigh | 0.12606 | 0.12606 | 0.12606 | 0.0 | 14.53 Comm | 0.028762 | 0.028762 | 0.028762 | 0.0 | 3.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.11 Other | | 0.08121 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 259 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926834 -388.62585 -388.62585 -475.93232 -404.25149 -263.87245 -759.67301 -388.62585 0 926900 -388.64444 -388.64444 12.699825 46.091989 5.0724302 -13.064943 -388.64444 0 927000 -388.64693 -388.64693 -3.0379089 18.978712 -22.566618 -5.5258199 -388.64693 0 927100 -388.64712 -388.64712 0.24920482 10.490666 -1.9976392 -7.7454123 -388.64712 0 927200 -388.64715 -388.64715 -3.8200044 -4.9629682 -2.1511576 -4.3458875 -388.64715 0 927300 -388.64715 -388.64715 -0.91361956 -1.496526 -1.5875696 0.34323692 -388.64715 0 927400 -388.64715 -388.64715 -0.18739587 -0.37053647 -0.27215153 0.080500381 -388.64715 0 927500 -388.64715 -388.64715 -0.24387998 -0.30932391 -0.2443684 -0.17794763 -388.64715 0 927600 -388.64715 -388.64715 -0.040126659 -0.0084072873 -0.12877352 0.016800833 -388.64715 0 927700 -388.64715 -388.64715 -0.054531678 -0.06475025 -0.054618458 -0.044226326 -388.64715 0 927800 -388.64715 -388.64715 -0.0098012549 -0.018838931 -0.0072332745 -0.0033315586 -388.64715 0 927811 -388.64715 -388.64715 0.018235835 0.020900476 0.016790966 0.017016063 -388.64715 0 Loop time of 0.859457 on 1 procs for 977 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 = -388.625847441 -388.647154002 -388.647154002 Force two-norm initial, final = 1.09852 4.53315e-05 Force max component initial, final = 0.908801 2.49546e-05 Final line search alpha, max atom move = 1 2.49546e-05 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64529 | 0.64529 | 0.64529 | 0.0 | 75.08 Neigh | 0.09791 | 0.09791 | 0.09791 | 0.0 | 11.39 Comm | 0.044527 | 0.044527 | 0.044527 | 0.0 | 5.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.11 Other | | 0.07057 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927811 -388.69909 -388.69909 -486.74611 -410.47221 -227.27257 -822.49355 -388.69909 0 927900 -388.71318 -388.71318 31.776375 58.325075 87.329669 -50.325619 -388.71318 0 928000 -388.714 -388.714 0.29494791 -9.8363014 4.0191034 6.7020417 -388.714 0 928100 -388.71401 -388.71401 0.14312659 0.61488275 -0.24806293 0.062559945 -388.71401 0 928200 -388.71401 -388.71401 -0.35906411 -0.76592742 -0.48746978 0.17620486 -388.71401 0 928300 -388.71401 -388.71401 -0.038655328 -0.016900651 -0.0027985804 -0.096266753 -388.71401 0 928400 -388.71401 -388.71401 -0.21821043 -0.23107431 -0.3302108 -0.093346189 -388.71401 0 928500 -388.71401 -388.71401 -0.14073729 0.065090444 -0.31986954 -0.16743279 -388.71401 0 928600 -388.71401 -388.71401 0.015151426 0.03890122 0.0003812328 0.006171826 -388.71401 0 928700 -388.71401 -388.71401 0.016242583 0.023188836 0.0098366879 0.015702224 -388.71401 0 928800 -388.71401 -388.71401 0.0020057842 0.0020795019 0.0033360904 0.00060176035 -388.71401 0 928900 -388.71401 -388.71401 0.00080451997 0.0013364448 0.00045472048 0.00062239464 -388.71401 0 928907 -388.71401 -388.71401 -2.2737041e-05 -4.1506999e-05 1.0587818e-05 -3.7291942e-05 -388.71401 0 Loop time of 0.785842 on 1 procs for 1096 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 = -388.699087947 -388.714014132 -388.714014132 Force two-norm initial, final = 1.15909 6.30666e-07 Force max component initial, final = 0.98221 1.34218e-07 Final line search alpha, max atom move = 1 1.34218e-07 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64311 | 0.64311 | 0.64311 | 0.0 | 81.84 Neigh | 0.043879 | 0.043879 | 0.043879 | 0.0 | 5.58 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 3.28 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.13 Other | | 0.07185 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 128 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 : 928907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928907 -388.7945 -388.7945 -372.33908 -324.75044 -164.72587 -627.54092 -388.7945 0 929000 -388.80563 -388.80563 -0.54223682 -3.4254187 1.5926946 0.2060137 -388.80563 0 929100 -388.80577 -388.80577 0.81245252 2.580655 -1.8530653 1.7097679 -388.80577 0 929200 -388.80578 -388.80578 0.014300023 0.70918188 -0.036415473 -0.62986633 -388.80578 0 929300 -388.80578 -388.80578 0.2977417 -0.30119967 0.1976836 0.99674116 -388.80578 0 929400 -388.80578 -388.80578 -0.0048410637 -0.0041895713 -0.013397319 0.003063699 -388.80578 0 929500 -388.80578 -388.80578 0.0026964504 0.0040439706 0.0047323814 -0.00068700078 -388.80578 0 929600 -388.80578 -388.80578 -4.2465794e-05 -0.00024549982 1.4171283e-07 0.00011796072 -388.80578 0 929634 -388.80578 -388.80578 -0.00099794641 -0.0048950618 0.00081512598 0.0010860965 -388.80578 0 Loop time of 0.667229 on 1 procs for 727 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 = -388.794504252 -388.8057802 -388.8057802 Force two-norm initial, final = 0.903242 6.06964e-06 Force max component initial, final = 0.748459 5.83288e-06 Final line search alpha, max atom move = 1 5.83288e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51818 | 0.51818 | 0.51818 | 0.0 | 77.66 Neigh | 0.030523 | 0.030523 | 0.030523 | 0.0 | 4.57 Comm | 0.0171 | 0.0171 | 0.0171 | 0.0 | 2.56 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.1006 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929634 -388.90176 -388.90176 -300.89422 -190.94641 -97.006012 -614.73024 -388.90176 0 929700 -388.91298 -388.91298 7.3643063 9.9785502 32.883663 -20.769294 -388.91298 0 929800 -388.9135 -388.9135 -4.4590331 -2.7762039 -9.1235915 -1.4773041 -388.9135 0 929900 -388.9135 -388.9135 -0.79771231 -1.6908258 0.49195633 -1.1942675 -388.9135 0 930000 -388.91351 -388.91351 0.044234977 0.045973275 0.043240971 0.043490686 -388.91351 0 930100 -388.91351 -388.91351 -0.009234244 -0.0063672568 -0.014919492 -0.0064159828 -388.91351 0 930200 -388.91351 -388.91351 1.2314417e-05 0.0015695067 -0.0013367222 -0.00019584124 -388.91351 0 930300 -388.91351 -388.91351 0.0012008335 0.0016554801 0.0013465893 0.00060043101 -388.91351 0 930400 -388.91351 -388.91351 -6.0579386e-06 -7.7416134e-06 -3.2837964e-06 -7.148406e-06 -388.91351 0 930500 -388.91351 -388.91351 -4.2705216e-08 2.0777537e-09 -5.9803079e-08 -7.0390322e-08 -388.91351 0 930600 -388.91351 -388.91351 1.7632819e-08 2.6741394e-08 8.105362e-09 1.8051702e-08 -388.91351 0 930619 -388.91351 -388.91351 3.353267e-09 3.250188e-09 2.3044748e-09 4.5051381e-09 -388.91351 0 Loop time of 0.908464 on 1 procs for 985 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 = -388.901760051 -388.913505105 -388.913505105 Force two-norm initial, final = 0.818347 7.99209e-12 Force max component initial, final = 0.732511 5.37015e-12 Final line search alpha, max atom move = 1 5.37015e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7284 | 0.7284 | 0.7284 | 0.0 | 80.18 Neigh | 0.050726 | 0.050726 | 0.050726 | 0.0 | 5.58 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 2.91 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.11 Other | | 0.1017 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 140 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930619 -389.02535 -389.02535 -378.12034 -205.87825 -98.12514 -830.35762 -389.02535 0 930700 -389.03792 -389.03792 13.252829 9.0106616 4.7733494 25.974476 -389.03792 0 930800 -389.03824 -389.03824 -8.1685094 -7.0877835 -8.9890541 -8.4286906 -389.03824 0 930900 -389.03825 -389.03825 0.25262355 -2.2425199 1.7417211 1.2586694 -389.03825 0 931000 -389.03825 -389.03825 0.06877411 -0.89830065 0.086742743 1.0178802 -389.03825 0 931100 -389.03825 -389.03825 -0.035589121 -0.062244681 -0.065131957 0.020609274 -389.03825 0 931200 -389.03825 -389.03825 -0.11722164 -0.11756832 -0.13219613 -0.10190048 -389.03825 0 931300 -389.03825 -389.03825 -0.024979982 -0.035223515 -0.023507059 -0.016209373 -389.03825 0 931398 -389.03825 -389.03825 -0.00057956649 -0.00055813286 -0.00073732417 -0.00044324244 -389.03825 0 Loop time of 0.754977 on 1 procs for 779 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 = -389.025353821 -389.03825452 -389.03825452 Force two-norm initial, final = 1.06734 1.27811e-06 Force max component initial, final = 0.988494 8.76839e-07 Final line search alpha, max atom move = 1 8.76839e-07 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58954 | 0.58954 | 0.58954 | 0.0 | 78.09 Neigh | 0.066508 | 0.066508 | 0.066508 | 0.0 | 8.81 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.99 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.11 Other | | 0.07542 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931398 -389.16566 -389.16566 -393.9766 -249.76129 -140.88312 -791.28538 -389.16566 0 931400 -389.16619 -389.16619 -81.114566 -140.44531 -172.49984 69.601449 -389.16619 0 931500 -389.17608 -389.17608 -29.453128 -9.2249402 -49.884608 -29.249837 -389.17608 0 931600 -389.17621 -389.17621 -0.40134956 -0.61917769 -0.26952753 -0.31534346 -389.17621 0 931700 -389.17621 -389.17621 -0.82674493 -1.4926896 -0.455401 -0.53214419 -389.17621 0 931800 -389.17621 -389.17621 0.0099168417 -0.0066739584 0.013847514 0.022576969 -389.17621 0 931900 -389.17621 -389.17621 -0.0035933108 -0.01244153 0.0014950703 0.00016652768 -389.17621 0 932000 -389.17621 -389.17621 -0.020296897 0.025731164 0.041974669 -0.12859653 -389.17621 0 932100 -389.17621 -389.17621 -0.057185717 -0.058983491 -0.083705024 -0.028868636 -389.17621 0 932200 -389.17621 -389.17621 0.0013441139 -0.001332589 0.0030263342 0.0023385966 -389.17621 0 932245 -389.17621 -389.17621 -8.5493539e-06 0.0001445801 -9.5271838e-05 -7.4956326e-05 -389.17621 0 Loop time of 0.61693 on 1 procs for 847 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 = -389.165661487 -389.176211237 -389.176211237 Force two-norm initial, final = 1.0497 4.03597e-07 Force max component initial, final = 0.941091 1.71807e-07 Final line search alpha, max atom move = 1 1.71807e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49588 | 0.49588 | 0.49588 | 0.0 | 80.38 Neigh | 0.024001 | 0.024001 | 0.024001 | 0.0 | 3.89 Comm | 0.020741 | 0.020741 | 0.020741 | 0.0 | 3.36 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.14 Other | | 0.07532 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 932245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932245 -389.30564 -389.30564 -255.83989 -65.365821 -58.018129 -644.13572 -389.30564 0 932300 -389.31284 -389.31284 -1.3111209 -2.3845105 11.639558 -13.18841 -389.31284 0 932400 -389.31302 -389.31302 -0.25975223 2.8808262 -3.3899584 -0.27012453 -389.31302 0 932500 -389.31302 -389.31302 0.83188462 0.26921798 1.1115324 1.1149035 -389.31302 0 932600 -389.31302 -389.31302 -0.55284973 -0.61594418 -0.5550843 -0.4875207 -389.31302 0 932700 -389.31302 -389.31302 0.0011547183 0.006514163 -0.0022076408 -0.00084236726 -389.31302 0 932800 -389.31302 -389.31302 -4.0168951e-06 -2.3389393e-05 -8.4952236e-07 1.218823e-05 -389.31302 0 932900 -389.31302 -389.31302 -1.5547197e-08 -3.1588863e-07 5.2430664e-07 -2.550596e-07 -389.31302 0 933000 -389.31302 -389.31302 1.8573068e-08 1.8964463e-10 -2.002812e-08 7.5557681e-08 -389.31302 0 933067 -389.31302 -389.31302 -7.2220226e-09 -9.6475765e-09 -4.7508342e-09 -7.2676572e-09 -389.31302 0 Loop time of 0.750233 on 1 procs for 822 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 = -389.305637595 -389.313018086 -389.313018086 Force two-norm initial, final = 0.822526 2.27789e-11 Force max component initial, final = 0.765528 1.14575e-11 Final line search alpha, max atom move = 1 1.14575e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61351 | 0.61351 | 0.61351 | 0.0 | 81.78 Neigh | 0.03561 | 0.03561 | 0.03561 | 0.0 | 4.75 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.87 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.12 Other | | 0.07853 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933067 -389.43137 -389.43137 -139.06517 76.191359 -6.1390395 -487.24783 -389.43137 0 933100 -389.43607 -389.43607 -5.362954 -2.87766 -3.9667353 -9.2444668 -389.43607 0 933200 -389.43636 -389.43636 -2.123378 1.2924188 -9.4822737 1.819721 -389.43636 0 933300 -389.43636 -389.43636 0.12255092 -0.32548813 0.21059014 0.48255074 -389.43636 0 933400 -389.43637 -389.43637 0.12396036 0.12304438 0.32888951 -0.080052825 -389.43637 0 933500 -389.43637 -389.43637 0.02927301 0.021265218 0.047582144 0.018971667 -389.43637 0 933600 -389.43637 -389.43637 0.0012894942 0.0075220071 -0.012537039 0.0088835141 -389.43637 0 933700 -389.43637 -389.43637 -3.9813747e-06 5.7900312e-05 -3.7218087e-05 -3.262635e-05 -389.43637 0 933800 -389.43637 -389.43637 2.2210842e-06 6.1008138e-05 -5.0788186e-05 -3.5567e-06 -389.43637 0 933900 -389.43637 -389.43637 2.1685599e-07 -1.096082e-08 3.2352892e-07 3.3799989e-07 -389.43637 0 934000 -389.43637 -389.43637 -2.9948344e-10 5.5233843e-10 5.1578562e-09 -6.608645e-09 -389.43637 0 934047 -389.43637 -389.43637 6.1336579e-09 9.9219029e-09 4.3717767e-09 4.1072941e-09 -389.43637 0 Loop time of 0.806358 on 1 procs for 980 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431372543 -389.436365313 -389.436365313 Force two-norm initial, final = 0.631168 1.56074e-11 Force max component initial, final = 0.578804 1.17788e-11 Final line search alpha, max atom move = 1 1.17788e-11 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64158 | 0.64158 | 0.64158 | 0.0 | 79.57 Neigh | 0.032671 | 0.032671 | 0.032671 | 0.0 | 4.05 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 3.04 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.13 Other | | 0.1064 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 98 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 : 934047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934047 -389.53345 -389.53345 -106.18195 96.472816 13.685471 -428.70414 -389.53345 0 934100 -389.53636 -389.53636 -1.473606 -3.1361582 -3.4258161 2.1411564 -389.53636 0 934200 -389.53642 -389.53642 1.4800764 2.6103195 0.65163791 1.1782717 -389.53642 0 934300 -389.53642 -389.53642 0.095969889 0.13321813 -0.020592149 0.17528368 -389.53642 0 934400 -389.53642 -389.53642 -0.0033698301 -0.03824659 0.027334886 0.00080221304 -389.53642 0 934500 -389.53642 -389.53642 0.051649526 0.059273667 0.04869857 0.046976341 -389.53642 0 934600 -389.53642 -389.53642 -0.00034447947 -0.009987821 0.0049518378 0.0040025448 -389.53642 0 934684 -389.53642 -389.53642 -0.011863766 -0.006437004 -0.011001164 -0.018153128 -389.53642 0 Loop time of 0.486779 on 1 procs for 637 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 = -389.533448459 -389.536418384 -389.536418384 Force two-norm initial, final = 0.553881 3.08795e-05 Force max component initial, final = 0.509112 2.15649e-05 Final line search alpha, max atom move = 1 2.15649e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3841 | 0.3841 | 0.3841 | 0.0 | 78.91 Neigh | 0.023764 | 0.023764 | 0.023764 | 0.0 | 4.88 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 5.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.14 Other | | 0.0532 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 934684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934684 -389.60399 -389.60399 -110.06848 30.01506 31.336981 -391.55748 -389.60399 0 934700 -389.60543 -389.60543 -3.3527939 17.154211 19.335076 -46.547669 -389.60543 0 934800 -389.60574 -389.60574 0.69387762 0.25545844 1.2662388 0.55993561 -389.60574 0 934900 -389.60574 -389.60574 -0.058331883 -0.096339823 0.03420227 -0.1128581 -389.60574 0 935000 -389.60574 -389.60574 -0.11056924 -0.11728481 -0.076432231 -0.13799069 -389.60574 0 935100 -389.60574 -389.60574 0.19314794 0.16349366 0.14869629 0.26725387 -389.60574 0 935200 -389.60574 -389.60574 0.0088420992 0.041447243 -0.023745344 0.0088243982 -389.60574 0 935300 -389.60574 -389.60574 0.0013899354 7.4257189e-05 0.0027470459 0.0013485031 -389.60574 0 935400 -389.60574 -389.60574 -0.00099860012 -0.0020061914 -0.012792641 0.011803032 -389.60574 0 935500 -389.60574 -389.60574 1.5451484e-07 7.1520857e-07 -5.1304424e-07 2.6138021e-07 -389.60574 0 935600 -389.60574 -389.60574 6.7895295e-08 -1.0884824e-08 1.6234565e-07 5.2225064e-08 -389.60574 0 935700 -389.60574 -389.60574 3.7525164e-10 -2.9726884e-09 6.18615e-09 -2.0877067e-09 -389.60574 0 935781 -389.60574 -389.60574 2.2876197e-08 2.7341152e-08 3.2417501e-08 8.8699376e-09 -389.60574 0 Loop time of 1.04897 on 1 procs for 1097 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 = -389.603993844 -389.605743933 -389.605743933 Force two-norm initial, final = 0.483826 5.18585e-11 Force max component initial, final = 0.464925 3.84826e-11 Final line search alpha, max atom move = 1 3.84826e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89047 | 0.89047 | 0.89047 | 0.0 | 84.89 Neigh | 0.029334 | 0.029334 | 0.029334 | 0.0 | 2.80 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 2.42 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.10 Other | | 0.1024 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 935781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935781 -389.64387 -389.64387 -65.860142 -41.752075 40.55937 -196.38772 -389.64387 0 935800 -389.64421 -389.64421 -4.0434452 -8.886393 -6.0599527 2.8160101 -389.64421 0 935900 -389.64426 -389.64426 -0.66013181 0.38519212 -1.761499 -0.60408852 -389.64426 0 936000 -389.64426 -389.64426 0.42980616 0.73194562 -0.12882421 0.68629706 -389.64426 0 936100 -389.64426 -389.64426 0.13734982 0.24412771 -0.0022861493 0.17020791 -389.64426 0 936200 -389.64426 -389.64426 0.071638316 0.059134697 0.089779052 0.066001199 -389.64426 0 936300 -389.64426 -389.64426 0.0014880545 0.00048411532 0.0021075473 0.001872501 -389.64426 0 936400 -389.64426 -389.64426 1.4677378e-05 1.5765024e-05 1.4733401e-05 1.3533709e-05 -389.64426 0 936500 -389.64426 -389.64426 -1.3628418e-08 1.4650918e-08 -3.9491061e-08 -1.6045112e-08 -389.64426 0 936600 -389.64426 -389.64426 1.324742e-08 1.7261857e-08 6.447828e-09 1.6032574e-08 -389.64426 0 936700 -389.64426 -389.64426 4.1765729e-09 1.3778316e-09 1.8428295e-08 -7.2764074e-09 -389.64426 0 936723 -389.64426 -389.64426 -6.019755e-10 -8.8614263e-10 -7.0658182e-11 -8.491257e-10 -389.64426 0 Loop time of 0.962575 on 1 procs for 942 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 = -389.643872499 -389.644262663 -389.644262663 Force two-norm initial, final = 0.249191 1.94676e-12 Force max component initial, final = 0.23315 1.05191e-12 Final line search alpha, max atom move = 1 1.05191e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72446 | 0.72446 | 0.72446 | 0.0 | 75.26 Neigh | 0.030859 | 0.030859 | 0.030859 | 0.0 | 3.21 Comm | 0.057611 | 0.057611 | 0.057611 | 0.0 | 5.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.1485 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 936723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936723 -389.65701 -389.65701 -16.012454 -54.026882 56.959627 -50.970108 -389.65701 0 936800 -389.65703 -389.65703 1.3617949 2.4819589 1.4785454 0.1248804 -389.65703 0 936900 -389.65703 -389.65703 0.8538936 1.9790194 -0.040478246 0.6231397 -389.65703 0 937000 -389.65703 -389.65703 0.62157442 1.3767568 0.10381343 0.38415303 -389.65703 0 937100 -389.65703 -389.65703 -0.029498034 -0.033060681 -0.036121293 -0.019312128 -389.65703 0 937200 -389.65703 -389.65703 -6.7342868e-05 -0.00062184425 0.00022658961 0.00019322604 -389.65703 0 937300 -389.65703 -389.65703 -2.2560601e-06 -3.6575202e-05 2.6749533e-06 2.7132069e-05 -389.65703 0 937400 -389.65703 -389.65703 -1.2041227e-07 -1.8887741e-06 -6.8941488e-08 1.5964788e-06 -389.65703 0 937500 -389.65703 -389.65703 -2.044883e-09 -3.9868244e-09 -5.5359927e-09 3.3881682e-09 -389.65703 0 937600 -389.65703 -389.65703 -2.35751e-08 -2.9098308e-08 -2.3912789e-08 -1.7714204e-08 -389.65703 0 937648 -389.65703 -389.65703 -1.6860724e-09 7.1130073e-10 7.1908247e-10 -6.4886005e-09 -389.65703 0 Loop time of 0.888388 on 1 procs for 925 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 = -389.657007274 -389.657034582 -389.657034582 Force two-norm initial, final = 0.111782 9.76729e-12 Force max component initial, final = 0.067616 7.7028e-12 Final line search alpha, max atom move = 1 7.7028e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70412 | 0.70412 | 0.70412 | 0.0 | 79.26 Neigh | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 0.28 Comm | 0.047561 | 0.047561 | 0.047561 | 0.0 | 5.35 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.1332 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 937648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937648 -389.64886 -389.64886 7.7463288 -74.447926 67.077343 30.60957 -389.64886 0 937700 -389.64888 -389.64888 -0.24983262 -0.24063224 -0.90446164 0.39559601 -389.64888 0 937800 -389.64888 -389.64888 -0.079139984 -0.08657487 0.021141001 -0.17198608 -389.64888 0 937900 -389.64888 -389.64888 -0.04098277 -0.050898492 -0.048268703 -0.023781116 -389.64888 0 938000 -389.64888 -389.64888 -0.0018876685 0.0091926482 -0.014139457 -0.00071619661 -389.64888 0 938100 -389.64888 -389.64888 -0.00071474957 -0.00073556744 -0.00070241805 -0.00070626321 -389.64888 0 938160 -389.64888 -389.64888 -0.00021919863 -0.00025336852 -0.00019919046 -0.00020503691 -389.64888 0 Loop time of 0.761485 on 1 procs for 512 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 = -389.64886487 -389.648880693 -389.648880693 Force two-norm initial, final = 0.124555 4.59461e-07 Force max component initial, final = 0.0883743 3.00802e-07 Final line search alpha, max atom move = 1 3.00802e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62308 | 0.62308 | 0.62308 | 0.0 | 81.82 Neigh | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.24 Comm | 0.023373 | 0.023373 | 0.023373 | 0.0 | 3.07 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.1125 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 938160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938160 -389.6267 -389.6267 15.901887 -102.94252 66.561297 84.086886 -389.6267 0 938200 -389.62676 -389.62676 -2.0335453 -2.4491607 -1.9253931 -1.726082 -389.62676 0 938300 -389.62676 -389.62676 -0.61396853 -2.0238629 0.44582436 -0.26386706 -389.62676 0 938400 -389.62676 -389.62676 0.44852826 0.32335383 0.80273354 0.21949741 -389.62676 0 938500 -389.62676 -389.62676 0.12869418 0.047721565 0.16598136 0.17237961 -389.62676 0 938600 -389.62676 -389.62676 -0.0007329072 0.0017628021 -0.0033769136 -0.00058461003 -389.62676 0 938700 -389.62676 -389.62676 -7.0421394e-05 -6.7127753e-05 -7.9208795e-05 -6.4927635e-05 -389.62676 0 938800 -389.62676 -389.62676 -6.8205812e-07 -6.5367876e-07 -7.5410464e-07 -6.3839096e-07 -389.62676 0 938900 -389.62676 -389.62676 -3.3291823e-08 -3.311334e-08 -4.4050357e-08 -2.2711772e-08 -389.62676 0 938920 -389.62676 -389.62676 -2.4309068e-08 -2.923821e-08 -4.2363339e-08 -1.3256536e-09 -389.62676 0 Loop time of 0.724682 on 1 procs for 760 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 = -389.626699804 -389.626763166 -389.626763166 Force two-norm initial, final = 0.177221 6.14286e-11 Force max component initial, final = 0.1222 5.02857e-11 Final line search alpha, max atom move = 1 5.02857e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60343 | 0.60343 | 0.60343 | 0.0 | 83.27 Neigh | 0.022311 | 0.022311 | 0.022311 | 0.0 | 3.08 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 4.07 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.06856 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938920 -389.59715 -389.59715 -14.513326 -187.63 43.394184 100.69583 -389.59715 0 939000 -389.59724 -389.59724 0.060190834 1.011117 0.33932203 -1.1698665 -389.59724 0 939100 -389.59724 -389.59724 -0.077989422 -0.090870326 0.32129583 -0.46439377 -389.59724 0 939200 -389.59724 -389.59724 0.3648953 0.42765952 0.24938499 0.41764138 -389.59724 0 939300 -389.59724 -389.59724 -0.0099179461 -0.016909857 -0.0017271821 -0.0111168 -389.59724 0 939400 -389.59724 -389.59724 -0.00015021877 -0.00012236524 -0.00020124783 -0.00012704324 -389.59724 0 939500 -389.59724 -389.59724 -7.6350984e-06 -5.6133222e-06 -3.4567592e-06 -1.3835214e-05 -389.59724 0 939600 -389.59724 -389.59724 -1.0103512e-07 -1.025437e-07 -1.1738077e-07 -8.3180887e-08 -389.59724 0 939700 -389.59724 -389.59724 2.3710099e-10 -3.2475556e-09 -2.3024757e-08 2.6983615e-08 -389.59724 0 939751 -389.59724 -389.59724 -7.7130922e-09 -7.1451189e-09 -6.2811381e-09 -9.7130194e-09 -389.59724 0 Loop time of 0.55209 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597147554 -389.5972378 -389.5972378 Force two-norm initial, final = 0.258414 2.13426e-11 Force max component initial, final = 0.222736 1.15284e-11 Final line search alpha, max atom move = 1 1.15284e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4627 | 0.4627 | 0.4627 | 0.0 | 83.81 Neigh | 0.0091441 | 0.0091441 | 0.0091441 | 0.0 | 1.66 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 3.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.15 Other | | 0.06067 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 939751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939751 -389.56508 -389.56508 -38.519724 -240.28806 7.7597377 116.96915 -389.56508 0 939800 -389.56519 -389.56519 -0.19346124 0.25808264 -0.014732814 -0.82373355 -389.56519 0 939900 -389.56519 -389.56519 0.91366583 0.25381512 1.3098943 1.177288 -389.56519 0 940000 -389.56519 -389.56519 0.14557783 0.55327778 -0.090959612 -0.025584682 -389.56519 0 940100 -389.56519 -389.56519 0.15354133 0.22670718 0.35747227 -0.12355545 -389.56519 0 940200 -389.56519 -389.56519 0.13407551 0.22625929 0.047328045 0.12863921 -389.56519 0 940300 -389.56519 -389.56519 0.030226433 -0.00051481361 0.036814428 0.054379684 -389.56519 0 940320 -389.56519 -389.56519 0.014052259 0.020151349 0.017474501 0.0045309279 -389.56519 0 Loop time of 0.379069 on 1 procs for 569 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 = -389.565077107 -389.565193928 -389.565193928 Force two-norm initial, final = 0.317736 3.81112e-05 Force max component initial, final = 0.285243 2.39274e-05 Final line search alpha, max atom move = 1 2.39274e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31709 | 0.31709 | 0.31709 | 0.0 | 83.65 Neigh | 0.0062103 | 0.0062103 | 0.0062103 | 0.0 | 1.64 Comm | 0.015428 | 0.015428 | 0.015428 | 0.0 | 4.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.14 Other | | 0.03968 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 940320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940320 -389.53219 -389.53219 -32.858314 -208.36236 -34.471812 144.25923 -389.53219 0 940400 -389.53233 -389.53233 -1.2540553 -1.2983795 -1.7208493 -0.74293706 -389.53233 0 940500 -389.53233 -389.53233 -0.10419879 -0.11368621 -0.093307162 -0.10560301 -389.53233 0 940600 -389.53233 -389.53233 -0.0046993927 0.00085969272 -0.0087178574 -0.0062400133 -389.53233 0 940700 -389.53233 -389.53233 1.1147929e-06 -2.1650749e-05 8.8741856e-06 1.6120942e-05 -389.53233 0 940800 -389.53233 -389.53233 -9.598314e-07 -1.1264436e-06 -7.980711e-07 -9.5497951e-07 -389.53233 0 940827 -389.53233 -389.53233 1.1448354e-08 4.1217135e-09 7.4830643e-09 2.2740286e-08 -389.53233 0 Loop time of 0.327484 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 = -389.532190273 -389.532331059 -389.532331059 Force two-norm initial, final = 0.304163 3.82999e-11 Force max component initial, final = 0.247335 2.69866e-11 Final line search alpha, max atom move = 1 2.69866e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2734 | 0.2734 | 0.2734 | 0.0 | 83.49 Neigh | 0.007046 | 0.007046 | 0.007046 | 0.0 | 2.15 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 3.38 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.15 Other | | 0.03537 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 940827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940827 -389.5014 -389.5014 22.612646 -48.585286 -59.099015 175.52224 -389.5014 0 940900 -389.50156 -389.50156 1.0704045 2.7670463 1.7360686 -1.2919014 -389.50156 0 941000 -389.50157 -389.50157 -0.068748951 -0.47567031 0.17947041 0.089953047 -389.50157 0 941100 -389.50157 -389.50157 -0.19247632 -0.24440604 -0.25458722 -0.078435705 -389.50157 0 941200 -389.50157 -389.50157 -0.018764135 0.01319357 -0.042385257 -0.027100718 -389.50157 0 941300 -389.50157 -389.50157 -0.0031467626 -0.033455308 -0.057710082 0.081725102 -389.50157 0 941400 -389.50157 -389.50157 0.072431585 0.057507829 0.08746153 0.072325397 -389.50157 0 941500 -389.50157 -389.50157 -0.0013009286 0.0050071834 -0.0010552285 -0.0078547406 -389.50157 0 941517 -389.50157 -389.50157 0.056272768 0.059144498 0.051891557 0.057782247 -389.50157 0 Loop time of 0.58048 on 1 procs for 690 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 = -389.501401661 -389.501571518 -389.501571518 Force two-norm initial, final = 0.228609 0.000118621 Force max component initial, final = 0.208346 7.02107e-05 Final line search alpha, max atom move = 1 7.02107e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43564 | 0.43564 | 0.43564 | 0.0 | 75.05 Neigh | 0.054054 | 0.054054 | 0.054054 | 0.0 | 9.31 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 2.65 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.07464 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941517 -389.47822 -389.47822 114.97611 196.1174 -42.932474 191.74342 -389.47822 0 941600 -389.47849 -389.47849 0.5937475 0.51215201 0.62098908 0.64810141 -389.47849 0 941700 -389.47849 -389.47849 -0.16202561 0.55362981 -1.5433925 0.50368586 -389.47849 0 941800 -389.47849 -389.47849 -0.017571551 0.03643258 -0.0093152123 -0.07983202 -389.47849 0 941900 -389.47849 -389.47849 -0.026418105 -0.054615793 -0.031078234 0.006439711 -389.47849 0 942000 -389.47849 -389.47849 4.8186243e-07 -1.3036174e-05 -2.9099024e-05 4.3580785e-05 -389.47849 0 942100 -389.47849 -389.47849 4.1603851e-08 -4.6444887e-06 -2.7092963e-07 5.0402299e-06 -389.47849 0 942200 -389.47849 -389.47849 1.2724859e-07 7.4976319e-08 1.7389393e-07 1.3287552e-07 -389.47849 0 942300 -389.47849 -389.47849 -4.2634572e-10 -6.5290264e-10 3.434561e-09 -4.0606955e-09 -389.47849 0 942326 -389.47849 -389.47849 3.3323443e-09 6.0058352e-09 5.7075606e-09 -1.7163629e-09 -389.47849 0 Loop time of 0.521495 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 = -389.478220218 -389.478494538 -389.478494538 Force two-norm initial, final = 0.331275 1.07292e-11 Force max component initial, final = 0.232801 7.12866e-12 Final line search alpha, max atom move = 1 7.12866e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42542 | 0.42542 | 0.42542 | 0.0 | 81.58 Neigh | 0.019199 | 0.019199 | 0.019199 | 0.0 | 3.68 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 3.43 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.14 Other | | 0.05811 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 942326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942326 -389.46334 -389.46334 24.278293 -1.3436998 -39.061133 113.23971 -389.46334 0 942400 -389.46342 -389.46342 -0.46196045 -0.47990713 -0.54223816 -0.36373606 -389.46342 0 942500 -389.46342 -389.46342 0.063594445 0.092940894 0.025425884 0.072416556 -389.46342 0 942600 -389.46342 -389.46342 0.043903274 0.052471844 0.021864997 0.057372982 -389.46342 0 942700 -389.46342 -389.46342 0.0012770671 -0.019495425 -0.019366476 0.042693102 -389.46342 0 942800 -389.46342 -389.46342 0.0052580059 0.0047079698 0.0063185293 0.0047475185 -389.46342 0 942900 -389.46342 -389.46342 1.9785211e-05 -0.00022681893 0.00014803153 0.00013814303 -389.46342 0 943000 -389.46342 -389.46342 -1.1483874e-05 -1.2318226e-05 -1.1628956e-05 -1.0504441e-05 -389.46342 0 943100 -389.46342 -389.46342 1.2732593e-07 7.0402551e-08 2.0665577e-07 1.0491946e-07 -389.46342 0 943200 -389.46342 -389.46342 1.3028756e-08 -2.3382955e-08 -4.080067e-08 1.0326989e-07 -389.46342 0 943276 -389.46342 -389.46342 3.9950104e-09 1.425336e-08 3.1866356e-08 -3.4134685e-08 -389.46342 0 Loop time of 0.746158 on 1 procs for 950 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 = -389.463344777 -389.463423063 -389.463423063 Force two-norm initial, final = 0.142959 5.90207e-11 Force max component initial, final = 0.134442 4.05218e-11 Final line search alpha, max atom move = 1 4.05218e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65283 | 0.65283 | 0.65283 | 0.0 | 87.49 Neigh | 0.008666 | 0.008666 | 0.008666 | 0.0 | 1.16 Comm | 0.01978 | 0.01978 | 0.01978 | 0.0 | 2.65 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.13 Other | | 0.06378 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 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 : 943276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943276 -389.44769 -389.44769 48.296803 29.133049 -6.8715084 122.62887 -389.44769 0 943300 -389.44777 -389.44777 -3.1420236 1.1188894 -8.3502373 -2.1947229 -389.44777 0 943400 -389.44778 -389.44778 0.98254783 2.2693313 -1.6326845 2.3109966 -389.44778 0 943500 -389.44778 -389.44778 -0.0027292406 -0.25932355 0.018300229 0.2328356 -389.44778 0 943600 -389.44778 -389.44778 0.39374009 0.34911511 0.83758788 -0.0054827359 -389.44778 0 943700 -389.44778 -389.44778 0.016431598 -0.014052098 0.020489732 0.04285716 -389.44778 0 943800 -389.44778 -389.44778 5.3206542e-05 3.985968e-05 0.00057454967 -0.00045478973 -389.44778 0 943900 -389.44778 -389.44778 2.9558364e-06 1.3472828e-05 1.9073277e-05 -2.3678595e-05 -389.44778 0 Loop time of 0.58804 on 1 procs for 624 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 = -389.447689847 -389.447784381 -389.447784381 Force two-norm initial, final = 0.15093 7.09014e-08 Force max component initial, final = 0.145596 2.81117e-08 Final line search alpha, max atom move = 1 2.81117e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 84.04 Neigh | 0.0088365 | 0.0088365 | 0.0088365 | 0.0 | 1.50 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 2.18 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.0715 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 943900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943900 -389.43499 -389.43499 -39.05087 -193.05961 4.8081154 71.098885 -389.43499 0 944000 -389.43505 -389.43505 -0.16269222 -0.3261784 -0.65338757 0.49148931 -389.43505 0 944100 -389.43505 -389.43505 0.00056943684 0.003976094 0.0031611318 -0.0054289153 -389.43505 0 944160 -389.43505 -389.43505 -6.3526045e-05 0.00038011736 0.00036733809 -0.00093803359 -389.43505 0 Loop time of 0.158107 on 1 procs for 260 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 = -389.434993594 -389.435049599 -389.435049599 Force two-norm initial, final = 0.244547 5.86316e-06 Force max component initial, final = 0.229236 1.23855e-06 Final line search alpha, max atom move = 1 1.23855e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13148 | 0.13148 | 0.13148 | 0.0 | 83.16 Neigh | 0.0046341 | 0.0046341 | 0.0046341 | 0.0 | 2.93 Comm | 0.0053968 | 0.0053968 | 0.0053968 | 0.0 | 3.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.15 Other | | 0.01632 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 944160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944160 -389.43295 -389.43295 7.9905411 -95.169743 37.743097 81.398269 -389.43295 0 944200 -389.43299 -389.43299 7.2519164 12.39186 9.2708235 0.093066206 -389.43299 0 944300 -389.43301 -389.43301 -0.65725212 0.056328193 -1.9349147 -0.093169899 -389.43301 0 944400 -389.43301 -389.43301 -0.13313708 0.032081267 -0.43521899 0.0037264918 -389.43301 0 944500 -389.43301 -389.43301 -0.080417919 -0.11642404 0.089108841 -0.21393856 -389.43301 0 944600 -389.43301 -389.43301 0.052513036 0.042020205 0.070431207 0.045087695 -389.43301 0 944636 -389.43301 -389.43301 0.00059418089 0.00056249254 0.00065662016 0.00056342998 -389.43301 0 Loop time of 0.403276 on 1 procs for 476 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 = -389.432947198 -389.433011395 -389.433011395 Force two-norm initial, final = 0.155614 1.40851e-06 Force max component initial, final = 0.112999 7.79638e-07 Final line search alpha, max atom move = 1 7.79638e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29029 | 0.29029 | 0.29029 | 0.0 | 71.98 Neigh | 0.0098376 | 0.0098376 | 0.0098376 | 0.0 | 2.44 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 9.39 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.06471 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 944636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944636 -389.43695 -389.43695 87.526437 103.7427 43.418493 115.41812 -389.43695 0 944700 -389.43708 -389.43708 -1.1729829 1.1444196 0.18411511 -4.8474835 -389.43708 0 944800 -389.43709 -389.43709 0.13259658 -0.96281218 1.3744688 -0.013866872 -389.43709 0 944900 -389.43709 -389.43709 0.0017392074 0.00092127246 -0.0076112621 0.011907612 -389.43709 0 945000 -389.43709 -389.43709 3.8509093e-06 -0.00044491033 0.00030029747 0.00015616559 -389.43709 0 945100 -389.43709 -389.43709 -5.1913837e-05 -7.390936e-05 -7.9850666e-05 -1.9814842e-06 -389.43709 0 945194 -389.43709 -389.43709 2.8403009e-09 3.5825394e-09 4.261319e-09 6.7704422e-10 -389.43709 0 Loop time of 0.47208 on 1 procs for 558 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 = -389.43695188 -389.437085309 -389.437085309 Force two-norm initial, final = 0.192299 2.41494e-11 Force max component initial, final = 0.137047 6.41701e-12 Final line search alpha, max atom move = 1 6.41701e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32304 | 0.32304 | 0.32304 | 0.0 | 68.43 Neigh | 0.055141 | 0.055141 | 0.055141 | 0.0 | 11.68 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 2.47 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.10 Other | | 0.08167 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 945194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945194 -389.4435 -389.4435 148.63492 218.82607 25.370395 201.70831 -389.4435 0 945200 -389.44369 -389.44369 -28.977652 -27.348046 -30.861012 -28.723898 -389.44369 0 945300 -389.44398 -389.44398 0.57288938 -0.50371853 2.1510949 0.071291827 -389.44398 0 945400 -389.44399 -389.44399 -0.96933448 -0.91066984 -1.4742065 -0.52312715 -389.44399 0 945500 -389.444 -389.444 0.6025073 0.5760981 0.59888717 0.63253662 -389.444 0 945600 -389.444 -389.444 -0.023992364 -0.039448818 0.021000014 -0.053528289 -389.444 0 945700 -389.444 -389.444 0.001356624 0.0012984009 0.0017277522 0.001043719 -389.444 0 945800 -389.444 -389.444 3.8605517e-05 3.0411058e-05 0.00012901081 -4.3605319e-05 -389.444 0 945900 -389.444 -389.444 -2.2129306e-05 -2.2700518e-05 -2.2717645e-05 -2.0969754e-05 -389.444 0 945933 -389.444 -389.444 -5.8853828e-07 -7.4463689e-07 -4.7136762e-07 -5.4961034e-07 -389.444 0 Loop time of 0.671288 on 1 procs for 739 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 = -389.443497453 -389.443995233 -389.443995233 Force two-norm initial, final = 0.356341 2.82069e-09 Force max component initial, final = 0.259876 8.84442e-10 Final line search alpha, max atom move = 1 8.84442e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55233 | 0.55233 | 0.55233 | 0.0 | 82.28 Neigh | 0.021356 | 0.021356 | 0.021356 | 0.0 | 3.18 Comm | 0.024376 | 0.024376 | 0.024376 | 0.0 | 3.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0042048 | 0.0042048 | 0.0042048 | 0.0 | 0.63 Other | | 0.06888 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 945933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945933 -389.45262 -389.45262 154.80998 189.38825 6.3947451 268.64694 -389.45262 0 946000 -389.45325 -389.45325 -28.106977 -29.848292 -27.423426 -27.049213 -389.45325 0 946100 -389.45333 -389.45333 0.73486946 0.064600773 2.7381811 -0.59817351 -389.45333 0 946200 -389.45333 -389.45333 0.37211793 0.37333519 0.37159797 0.37142062 -389.45333 0 946300 -389.45333 -389.45333 0.15302106 0.23877223 0.065789637 0.15450131 -389.45333 0 946400 -389.45333 -389.45333 0.30014864 0.17324695 0.40653456 0.32066442 -389.45333 0 946500 -389.45333 -389.45333 0.038704991 0.075358457 -0.037012954 0.077769471 -389.45333 0 946506 -389.45333 -389.45333 0.01078384 0.016590617 0.021345625 -0.005584722 -389.45333 0 Loop time of 0.426048 on 1 procs for 573 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 = -389.452622919 -389.453331141 -389.453331141 Force two-norm initial, final = 0.392233 4.84978e-05 Force max component initial, final = 0.319137 2.53706e-05 Final line search alpha, max atom move = 1 2.53706e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34133 | 0.34133 | 0.34133 | 0.0 | 80.12 Neigh | 0.031444 | 0.031444 | 0.031444 | 0.0 | 7.38 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 3.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.14 Other | | 0.03957 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 946506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946506 -389.46237 -389.46237 154.66321 117.9125 8.7245919 337.35254 -389.46237 0 946600 -389.46332 -389.46332 -7.4641723 -5.5416584 -8.6138246 -8.237034 -389.46332 0 946700 -389.46335 -389.46335 1.388722 0.90021831 3.9248743 -0.65892675 -389.46335 0 946800 -389.46335 -389.46335 0.09487344 0.093512658 -0.060410279 0.25151794 -389.46335 0 946900 -389.46335 -389.46335 0.0015774218 -0.023085342 0.023037471 0.0047801365 -389.46335 0 946955 -389.46335 -389.46335 -0.0019754484 -0.00025940189 -0.016114287 0.010447344 -389.46335 0 Loop time of 0.313332 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462373833 -389.463351788 -389.463351788 Force two-norm initial, final = 0.426664 2.29179e-05 Force max component initial, final = 0.400883 1.91599e-05 Final line search alpha, max atom move = 1 1.91599e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23885 | 0.23885 | 0.23885 | 0.0 | 76.23 Neigh | 0.030195 | 0.030195 | 0.030195 | 0.0 | 9.64 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 3.77 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.14 Other | | 0.03196 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 88 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 : 946955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946955 -389.47106 -389.47106 191.86749 86.368091 38.015679 451.2187 -389.47106 0 947000 -389.47226 -389.47226 15.404513 -12.279905 0.34772085 58.145722 -389.47226 0 947100 -389.47239 -389.47239 -2.7623649 -0.55953245 0.47657209 -8.2041343 -389.47239 0 947200 -389.47239 -389.47239 -1.3591578 -0.34030057 -2.313746 -1.4234266 -389.47239 0 947300 -389.47239 -389.47239 -0.68122079 -0.68793015 -1.307937 -0.047795252 -389.47239 0 947400 -389.47239 -389.47239 0.097895925 -0.25990559 0.17474061 0.37885275 -389.47239 0 947500 -389.47239 -389.47239 0.14167167 0.059047712 0.092616563 0.27335072 -389.47239 0 947600 -389.47239 -389.47239 0.045129284 0.055914566 -0.032916457 0.11238974 -389.47239 0 947700 -389.47239 -389.47239 -0.0058539069 -0.00072188942 -0.0090969269 -0.0077429043 -389.47239 0 947800 -389.47239 -389.47239 0.00033265396 0.0001868486 -0.00036303072 0.001174144 -389.47239 0 947824 -389.47239 -389.47239 -0.00035574057 5.7810803e-05 -0.00062898263 -0.00049604987 -389.47239 0 Loop time of 0.620121 on 1 procs for 869 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471061845 -389.472393635 -389.472393635 Force two-norm initial, final = 0.550504 9.56974e-07 Force max component initial, final = 0.53639 7.48068e-07 Final line search alpha, max atom move = 1 7.48068e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50127 | 0.50127 | 0.50127 | 0.0 | 80.83 Neigh | 0.034667 | 0.034667 | 0.034667 | 0.0 | 5.59 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.48 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.14 Other | | 0.0616 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 947824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947824 -389.47068 -389.47068 -12.528863 -38.060023 30.834522 -30.361089 -389.47068 0 947900 -389.47069 -389.47069 0.33154235 0.58021532 -0.22508201 0.63949373 -389.47069 0 948000 -389.47069 -389.47069 0.05105213 0.13834874 -0.00856683 0.023374476 -389.47069 0 948100 -389.47069 -389.47069 0.0018776887 0.0012380587 0.0041612954 0.00023371187 -389.47069 0 948170 -389.47069 -389.47069 0.0029354664 0.0006491951 0.0051468553 0.0030103487 -389.47069 0 Loop time of 0.258708 on 1 procs for 346 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 = -389.470683917 -389.470690849 -389.470690849 Force two-norm initial, final = 0.0686137 7.34177e-06 Force max component initial, final = 0.0452588 6.11986e-06 Final line search alpha, max atom move = 1 6.11986e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21529 | 0.21529 | 0.21529 | 0.0 | 83.22 Neigh | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.91 Comm | 0.00771 | 0.00771 | 0.00771 | 0.0 | 2.98 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.12 Other | | 0.03298 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 948170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948170 -389.45351 -389.45351 -182.30979 -137.44668 13.819768 -423.30245 -389.45351 0 948200 -389.45443 -389.45443 6.6208439 3.5000923 8.6848539 7.6775856 -389.45443 0 948300 -389.4547 -389.4547 12.13604 14.312698 10.765871 11.329549 -389.4547 0 948400 -389.4547 -389.4547 0.75491986 0.37179838 1.4599827 0.43297845 -389.4547 0 948500 -389.4547 -389.4547 0.4945775 0.50211167 0.45328433 0.52833651 -389.4547 0 948600 -389.4547 -389.4547 -0.23108384 -0.018580477 -0.54041316 -0.13425788 -389.4547 0 948700 -389.4547 -389.4547 -0.19441554 -0.33220411 -0.26043688 0.009394375 -389.4547 0 948800 -389.4547 -389.4547 -0.075081119 -0.075585775 -0.095673612 -0.05398397 -389.4547 0 948900 -389.4547 -389.4547 -0.069391198 -0.090799778 -0.070343876 -0.047029941 -389.4547 0 949000 -389.4547 -389.4547 -0.012449661 -0.016779215 -0.011906203 -0.0086635657 -389.4547 0 949100 -389.4547 -389.4547 -0.0026923459 -0.0050334462 -0.00028619433 -0.0027573971 -389.4547 0 949142 -389.4547 -389.4547 -0.0018390307 -0.0010620647 -0.0028656089 -0.0015894186 -389.4547 0 Loop time of 0.617607 on 1 procs for 972 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 = -389.453512148 -389.454697625 -389.454697625 Force two-norm initial, final = 0.5316 4.22504e-06 Force max component initial, final = 0.503357 3.4056e-06 Final line search alpha, max atom move = 1 3.4056e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51444 | 0.51444 | 0.51444 | 0.0 | 83.30 Neigh | 0.019271 | 0.019271 | 0.019271 | 0.0 | 3.12 Comm | 0.020654 | 0.020654 | 0.020654 | 0.0 | 3.34 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.15 Other | | 0.06217 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 66 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 : 949142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949142 -389.42114 -389.42114 -127.14108 -135.30124 18.715849 -264.83786 -389.42114 0 949200 -389.42157 -389.42157 -0.72554763 -0.96612277 -1.3198462 0.10932605 -389.42157 0 949300 -389.42161 -389.42161 1.4079404 2.0739363 1.11196 1.0379247 -389.42161 0 949400 -389.42161 -389.42161 0.70627857 0.87706129 0.50113191 0.74064251 -389.42161 0 949500 -389.42161 -389.42161 -3.0695156 -3.2674487 -3.5615949 -2.3795032 -389.42161 0 949600 -389.42161 -389.42161 0.00016069864 -0.00087328556 0.00043908735 0.00091629412 -389.42161 0 949700 -389.42161 -389.42161 1.419112e-06 4.4548052e-06 -5.9867944e-06 5.7893252e-06 -389.42161 0 949784 -389.42161 -389.42161 1.2603616e-07 1.8138127e-06 2.4260939e-06 -3.8617981e-06 -389.42161 0 Loop time of 0.400203 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421135595 -389.421612296 -389.421612296 Force two-norm initial, final = 0.356236 6.13997e-09 Force max component initial, final = 0.314811 4.59109e-09 Final line search alpha, max atom move = 1 4.59109e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32166 | 0.32166 | 0.32166 | 0.0 | 80.37 Neigh | 0.022094 | 0.022094 | 0.022094 | 0.0 | 5.52 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 3.58 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.14 Other | | 0.04145 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949784 -389.36357 -389.36357 -9.8466721 -101.59744 19.989393 52.068033 -389.36357 0 949800 -389.36422 -389.36422 2.1706627 15.224517 4.4188611 -13.13139 -389.36422 0 949900 -389.36423 -389.36423 0.46965673 0.91718512 0.019926133 0.47185892 -389.36423 0 950000 -389.36423 -389.36423 0.39515807 0.1226136 0.29875365 0.76410695 -389.36423 0 950100 -389.36423 -389.36423 0.41287382 0.10200141 0.65336248 0.48325758 -389.36423 0 950200 -389.36423 -389.36423 0.082597237 0.082895326 0.082362113 0.082534273 -389.36423 0 950300 -389.36423 -389.36423 0.058738001 0.01908067 0.09346622 0.063667114 -389.36423 0 950400 -389.36423 -389.36423 0.043940166 0.10626608 -0.02772494 0.053279358 -389.36423 0 950500 -389.36423 -389.36423 0.0050588804 0.04092698 -0.033622396 0.0078720567 -389.36423 0 950600 -389.36423 -389.36423 8.1719231e-06 -5.5364452e-05 0.00010450092 -2.4620699e-05 -389.36423 0 950686 -389.36423 -389.36423 1.453148e-05 2.8594388e-05 -1.4599062e-06 1.6459958e-05 -389.36423 0 Loop time of 0.535773 on 1 procs for 902 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 = -389.363574486 -389.364233642 -389.364233642 Force two-norm initial, final = 0.168565 3.96362e-08 Force max component initial, final = 0.120739 3.39888e-08 Final line search alpha, max atom move = 1 3.39888e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45305 | 0.45305 | 0.45305 | 0.0 | 84.56 Neigh | 0.0068705 | 0.0068705 | 0.0068705 | 0.0 | 1.28 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 3.31 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.15 Other | | 0.05713 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 950686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950686 -389.27929 -389.27929 112.64888 -19.824242 15.412866 342.35803 -389.27929 0 950700 -389.2816 -389.2816 -10.377891 2.5633003 -4.5490399 -29.147934 -389.2816 0 950800 -389.28182 -389.28182 13.189907 15.037239 1.1015224 23.43096 -389.28182 0 950900 -389.28183 -389.28183 -0.048635909 0.077430826 -0.37256519 0.14922664 -389.28183 0 951000 -389.28183 -389.28183 0.019940848 0.018801567 0.023462474 0.017558502 -389.28183 0 951100 -389.28183 -389.28183 5.7190412e-06 8.0772536e-07 1.1613834e-05 4.7355644e-06 -389.28183 0 951200 -389.28183 -389.28183 -1.4669497e-08 -3.8913573e-07 -5.3293634e-07 8.7806359e-07 -389.28183 0 951300 -389.28183 -389.28183 1.9168266e-09 -2.1150442e-10 1.134558e-09 4.8274263e-09 -389.28183 0 951373 -389.28183 -389.28183 1.2096288e-08 1.1274919e-08 1.3551297e-08 1.1462646e-08 -389.28183 0 Loop time of 0.472881 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279294386 -389.281827791 -389.281827791 Force two-norm initial, final = 0.449106 2.81858e-11 Force max component initial, final = 0.406869 1.61062e-11 Final line search alpha, max atom move = 1 1.61062e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38716 | 0.38716 | 0.38716 | 0.0 | 81.87 Neigh | 0.015546 | 0.015546 | 0.015546 | 0.0 | 3.29 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 3.55 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.15 Other | | 0.05255 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 951373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951373 -389.17497 -389.17497 216.76002 74.990211 28.614283 546.67557 -389.17497 0 951400 -389.17949 -389.17949 -38.197312 9.5302509 -72.0414 -52.080787 -389.17949 0 951500 -389.1797 -389.1797 6.2562322 4.4943723 7.3375316 6.9367926 -389.1797 0 951600 -389.17971 -389.17971 -0.29344955 -0.50273656 -0.28831483 -0.089297243 -389.17971 0 951700 -389.17971 -389.17971 -0.10119591 -0.045608326 -0.10889626 -0.14908315 -389.17971 0 951800 -389.17971 -389.17971 -0.049695233 0.044495707 -0.1037888 -0.089792605 -389.17971 0 951900 -389.17971 -389.17971 0.0022368082 0.0022852045 0.0029421574 0.0014830626 -389.17971 0 952000 -389.17971 -389.17971 0.00014794537 0.00013362192 0.00014401093 0.00016620326 -389.17971 0 952100 -389.17971 -389.17971 -1.0526803e-07 -1.3439549e-07 -1.8418099e-07 2.7723967e-09 -389.17971 0 952200 -389.17971 -389.17971 -7.9827884e-09 -2.7364093e-08 7.3414288e-08 -6.999856e-08 -389.17971 0 952287 -389.17971 -389.17971 -3.4577522e-09 -6.671131e-09 4.5788626e-09 -8.2809884e-09 -389.17971 0 Loop time of 0.57854 on 1 procs for 914 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174968035 -389.179706893 -389.179706893 Force two-norm initial, final = 0.704785 1.44145e-11 Force max component initial, final = 0.649784 9.84196e-12 Final line search alpha, max atom move = 1 9.84196e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47586 | 0.47586 | 0.47586 | 0.0 | 82.25 Neigh | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.17 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.51 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.15 Other | | 0.06298 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 952287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952287 -389.06061 -389.06061 353.42728 228.04207 92.275954 739.96383 -389.06061 0 952300 -389.06704 -389.06704 -83.628412 -123.27069 -31.365397 -96.249152 -389.06704 0 952400 -389.06795 -389.06795 -4.5253718 -12.569238 5.9355885 -6.9424657 -389.06795 0 952500 -389.06796 -389.06796 0.64121324 1.2260879 0.4021839 0.29536795 -389.06796 0 952600 -389.06797 -389.06797 -0.23869903 -0.082314749 -0.55080923 -0.082973103 -389.06797 0 952700 -389.06797 -389.06797 0.0053765066 -0.010015956 0.01668392 0.0094615552 -389.06797 0 952800 -389.06797 -389.06797 0.0011532656 -0.002366402 0.0043001448 0.0015260541 -389.06797 0 952833 -389.06797 -389.06797 -0.0013570289 -0.0088608281 0.0029014847 0.0018882567 -389.06797 0 Loop time of 0.358272 on 1 procs for 546 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 = -389.060614369 -389.067965148 -389.067965148 Force two-norm initial, final = 0.97855 1.63278e-05 Force max component initial, final = 0.879779 1.05406e-05 Final line search alpha, max atom move = 1 1.05406e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27684 | 0.27684 | 0.27684 | 0.0 | 77.27 Neigh | 0.031341 | 0.031341 | 0.031341 | 0.0 | 8.75 Comm | 0.013392 | 0.013392 | 0.013392 | 0.0 | 3.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.14 Other | | 0.03608 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 952833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952833 -388.94804 -388.94804 485.25883 397.78826 170.22969 887.75853 -388.94804 0 952900 -388.9576 -388.9576 -5.4553116 25.834097 0.31489435 -42.514926 -388.9576 0 953000 -388.95789 -388.95789 -3.9373754 19.295633 -27.032535 -4.0752244 -388.95789 0 953100 -388.95789 -388.95789 0.31673324 2.2648522 -0.94280289 -0.37184963 -388.95789 0 953200 -388.95789 -388.95789 -0.15246309 -0.27005492 -0.12579914 -0.061535199 -388.95789 0 953300 -388.95789 -388.95789 0.11755173 0.15105412 0.095046117 0.10655496 -388.95789 0 953400 -388.95789 -388.95789 0.021403539 -0.036991192 0.079552985 0.021648824 -388.95789 0 953430 -388.95789 -388.95789 0.056823999 0.042812813 0.077197162 0.050462023 -388.95789 0 Loop time of 0.373004 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 = -388.948035736 -388.957893486 -388.957893486 Force two-norm initial, final = 1.22626 0.000136186 Force max component initial, final = 1.056 9.18812e-05 Final line search alpha, max atom move = 1 9.18812e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29369 | 0.29369 | 0.29369 | 0.0 | 78.74 Neigh | 0.026774 | 0.026774 | 0.026774 | 0.0 | 7.18 Comm | 0.013677 | 0.013677 | 0.013677 | 0.0 | 3.67 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.14 Other | | 0.03824 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 953430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953430 -388.84224 -388.84224 368.37244 204.51073 65.409916 835.19668 -388.84224 0 953500 -388.85099 -388.85099 50.901906 3.0648326 102.28612 47.354764 -388.85099 0 953600 -388.85115 -388.85115 2.1452973 -0.065418921 7.0959983 -0.59468738 -388.85115 0 953700 -388.85116 -388.85116 -0.16326818 -0.16972241 -0.13570177 -0.18438035 -388.85116 0 953800 -388.85116 -388.85116 0.066885023 0.2058079 0.011922165 -0.017075 -388.85116 0 953900 -388.85116 -388.85116 -0.0058393246 -0.0064913112 -0.005137203 -0.0058894597 -388.85116 0 953956 -388.85116 -388.85116 0.00081060955 0.00086757982 0.00075978205 0.00080446677 -388.85116 0 Loop time of 0.348898 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842244942 -388.85115559 -388.85115559 Force two-norm initial, final = 1.07624 1.80375e-06 Force max component initial, final = 0.99414 1.03336e-06 Final line search alpha, max atom move = 1 1.03336e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27261 | 0.27261 | 0.27261 | 0.0 | 78.14 Neigh | 0.026441 | 0.026441 | 0.026441 | 0.0 | 7.58 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 3.67 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.14 Other | | 0.03647 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953956 -388.73977 -388.73977 427.36552 302.9891 99.104045 880.00342 -388.73977 0 954000 -388.75 -388.75 24.680018 -2.1368631 2.8639825 73.312935 -388.75 0 954100 -388.75057 -388.75057 3.3029714 8.3784269 1.8540708 -0.32358359 -388.75057 0 954200 -388.75062 -388.75062 4.8395875 4.6068133 4.0378893 5.8740599 -388.75062 0 954300 -388.75062 -388.75062 0.32328155 0.24842515 0.1314632 0.58995631 -388.75062 0 954400 -388.75062 -388.75062 -0.0043311666 0.34625296 -0.21626388 -0.14298258 -388.75062 0 954500 -388.75062 -388.75062 0.0061641006 0.0019610885 0.0073719644 0.0091592489 -388.75062 0 954600 -388.75062 -388.75062 0.00023918896 -0.00025858045 0.00023936072 0.00073678659 -388.75062 0 954700 -388.75062 -388.75062 7.178598e-07 9.2901001e-07 5.1110377e-07 7.1346563e-07 -388.75062 0 954800 -388.75062 -388.75062 -1.3735202e-09 1.3785715e-08 -2.646936e-07 2.4678732e-07 -388.75062 0 954853 -388.75062 -388.75062 5.2060649e-08 7.5496131e-08 7.2995304e-08 7.6905112e-09 -388.75062 0 Loop time of 0.55987 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739768411 -388.750617399 -388.750617399 Force two-norm initial, final = 1.1622 1.28926e-10 Force max component initial, final = 1.04804 8.99825e-11 Final line search alpha, max atom move = 1 8.99825e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43331 | 0.43331 | 0.43331 | 0.0 | 77.39 Neigh | 0.048544 | 0.048544 | 0.048544 | 0.0 | 8.67 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 3.73 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.15 Other | | 0.05612 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 156 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954853 -388.75488 -388.75488 7.0290316 14.683267 15.660632 -9.256804 -388.75488 0 954900 -388.75489 -388.75489 -0.056717128 0.079203415 -0.15352578 -0.09582902 -388.75489 0 955000 -388.75489 -388.75489 -0.078342349 -0.070196576 -0.079879122 -0.08495135 -388.75489 0 955100 -388.75489 -388.75489 -7.5571778e-05 0.0010948028 -0.0013057058 -1.5812309e-05 -388.75489 0 955200 -388.75489 -388.75489 0.00038542374 0.00065610439 6.3385432e-05 0.0004367814 -388.75489 0 955300 -388.75489 -388.75489 2.5146945e-08 -6.7901409e-08 1.1354118e-07 2.9801062e-08 -388.75489 0 955400 -388.75489 -388.75489 1.3682054e-09 6.0031332e-09 -4.6721665e-09 2.7736494e-09 -388.75489 0 955471 -388.75489 -388.75489 -4.4913896e-10 7.5909795e-10 -3.739722e-10 -1.7325426e-09 -388.75489 0 Loop time of 0.369207 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754882177 -388.754888022 -388.754888022 Force two-norm initial, final = 0.0289045 2.68677e-12 Force max component initial, final = 0.0186649 2.06496e-12 Final line search alpha, max atom move = 1 2.06496e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31142 | 0.31142 | 0.31142 | 0.0 | 84.35 Neigh | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 1.04 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 3.42 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.15 Other | | 0.04065 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955471 -388.65991 -388.65991 484.52165 412.45461 172.17437 868.93597 -388.65991 0 955500 -388.67178 -388.67178 25.199752 85.005239 0.75467102 -10.160655 -388.67178 0 955600 -388.67395 -388.67395 -43.097092 -20.696207 -83.577823 -25.017246 -388.67395 0 955700 -388.67407 -388.67407 -4.0582235 -2.6379515 -4.0090366 -5.5276824 -388.67407 0 955800 -388.67408 -388.67408 -2.3744337 -4.6491041 -2.6640159 0.18981907 -388.67408 0 955900 -388.67408 -388.67408 -0.0092567839 -0.03079273 -0.020018213 0.023040591 -388.67408 0 956000 -388.67408 -388.67408 -0.02784423 -0.039541016 -0.025141587 -0.018850086 -388.67408 0 956095 -388.67408 -388.67408 -0.0083774943 -0.026650744 -0.002939493 0.0044577543 -388.67408 0 Loop time of 0.406547 on 1 procs for 624 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 = -388.659911797 -388.67408144 -388.67408144 Force two-norm initial, final = 1.20742 4.6324e-05 Force max component initial, final = 1.03563 3.18016e-05 Final line search alpha, max atom move = 1 3.18016e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30711 | 0.30711 | 0.30711 | 0.0 | 75.54 Neigh | 0.043804 | 0.043804 | 0.043804 | 0.0 | 10.77 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 3.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.14 Other | | 0.03955 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 146 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 : 956095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956095 -388.60795 -388.60795 428.58725 417.80788 218.81585 649.13802 -388.60795 0 956100 -388.61435 -388.61435 316.39135 317.28905 32.707278 599.17772 -388.61435 0 956200 -388.6267 -388.6267 44.0797 47.920714 75.776598 8.5417889 -388.6267 0 956300 -388.62753 -388.62753 -4.5265286 -7.6104153 11.139417 -17.108588 -388.62753 0 956400 -388.62757 -388.62757 -0.9344818 -1.6938626 0.1032859 -1.2128687 -388.62757 0 956500 -388.62757 -388.62757 -0.0078781721 -0.32994601 -0.1819533 0.48826479 -388.62757 0 956600 -388.62757 -388.62757 0.013482307 0.051727139 0.016032652 -0.02731287 -388.62757 0 956700 -388.62757 -388.62757 -0.011526003 -0.045091538 -0.014048015 0.024561545 -388.62757 0 956800 -388.62757 -388.62757 -0.050236874 -0.050940828 -0.048733244 -0.05103655 -388.62757 0 956900 -388.62757 -388.62757 -0.0032864826 -0.0036778577 -0.0030224307 -0.0031591594 -388.62757 0 957000 -388.62757 -388.62757 -1.7030082e-05 8.0427477e-05 -0.00011831851 -1.3199216e-05 -388.62757 0 957100 -388.62757 -388.62757 -3.2625551e-07 -5.8080449e-07 -1.4815491e-07 -2.4980711e-07 -388.62757 0 957200 -388.62757 -388.62757 -1.1972674e-07 -1.3635924e-07 -9.566747e-08 -1.271535e-07 -388.62757 0 957300 -388.62757 -388.62757 -4.2582868e-09 -5.7686307e-09 -4.1388705e-09 -2.867359e-09 -388.62757 0 957400 -388.62757 -388.62757 1.6563545e-09 1.0996722e-09 1.6837553e-09 2.1856359e-09 -388.62757 0 957436 -388.62757 -388.62757 1.3445315e-09 -1.6787332e-10 -7.7006021e-10 4.971528e-09 -388.62757 0 Loop time of 1.29064 on 1 procs for 1341 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 = -388.607951062 -388.62757118 -388.62757118 Force two-norm initial, final = 0.990605 6.60739e-12 Force max component initial, final = 0.774578 5.92972e-12 Final line search alpha, max atom move = 1 5.92972e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 77.72 Neigh | 0.055566 | 0.055566 | 0.055566 | 0.0 | 4.31 Comm | 0.074123 | 0.074123 | 0.074123 | 0.0 | 5.74 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.11 Other | | 0.1562 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957436 -388.60034 -388.60034 364.53391 393.62154 142.18414 557.79604 -388.60034 0 957500 -388.61379 -388.61379 18.355519 34.641472 -5.4605995 25.885686 -388.61379 0 957600 -388.61499 -388.61499 43.780403 55.296108 36.223023 39.822079 -388.61499 0 957700 -388.61534 -388.61534 -0.2743983 -0.29631511 0.33878654 -0.86566634 -388.61534 0 957800 -388.61534 -388.61534 -0.067024022 -0.17836679 -0.13499453 0.11228926 -388.61534 0 957900 -388.61534 -388.61534 0.0001364888 0.00095403049 -0.0015468431 0.001002279 -388.61534 0 957930 -388.61534 -388.61534 5.3593451e-05 0.00073025018 -0.00067512219 0.00010565237 -388.61534 0 Loop time of 0.789853 on 1 procs for 494 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 = -388.600342038 -388.615341905 -388.615341905 Force two-norm initial, final = 0.857056 7.34659e-06 Force max component initial, final = 0.667039 1.5187e-06 Final line search alpha, max atom move = 1 1.5187e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5338 | 0.5338 | 0.5338 | 0.0 | 67.58 Neigh | 0.13176 | 0.13176 | 0.13176 | 0.0 | 16.68 Comm | 0.050012 | 0.050012 | 0.050012 | 0.0 | 6.33 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Other | | 0.07363 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 147 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 : 957930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957930 -388.62158 -388.62158 471.66486 549.81101 118.30044 746.88313 -388.62158 0 958000 -388.63639 -388.63639 36.528712 42.094181 29.404304 38.08765 -388.63639 0 958100 -388.63715 -388.63715 -4.1862221 -4.8389711 -1.662977 -6.0567182 -388.63715 0 958200 -388.6372 -388.6372 -0.22101699 -0.2083583 -0.26041198 -0.1942807 -388.6372 0 958300 -388.63721 -388.63721 0.001356492 -0.015730567 0.0066104178 0.013189626 -388.63721 0 958400 -388.63721 -388.63721 0.051536883 -0.013371462 0.047422529 0.12055958 -388.63721 0 958500 -388.63721 -388.63721 0.045212287 0.082630916 -0.012436549 0.065442493 -388.63721 0 958557 -388.63721 -388.63721 0.0051104992 0.018517388 0.021338121 -0.024524011 -388.63721 0 Loop time of 0.57989 on 1 procs for 627 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 = -388.621580043 -388.637207116 -388.637207116 Force two-norm initial, final = 1.13432 4.57989e-05 Force max component initial, final = 0.894831 2.93868e-05 Final line search alpha, max atom move = 1 2.93868e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41078 | 0.41078 | 0.41078 | 0.0 | 70.84 Neigh | 0.078432 | 0.078432 | 0.078432 | 0.0 | 13.53 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 3.46 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.14 Other | | 0.06972 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 119 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 : 958557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958557 -388.65909 -388.65909 204.10915 236.12731 70.461133 305.739 -388.65909 0 958600 -388.66057 -388.66057 -10.287192 -26.807974 -4.7803381 0.72673592 -388.66057 0 958700 -388.66082 -388.66082 13.710024 22.707815 13.303611 5.1186463 -388.66082 0 958800 -388.66083 -388.66083 0.70946517 0.54136247 0.94848136 0.6385517 -388.66083 0 958900 -388.66083 -388.66083 0.10210539 -0.027524289 0.027434514 0.30640596 -388.66083 0 959000 -388.66083 -388.66083 -0.55846136 -0.39457424 -0.73108757 -0.54972227 -388.66083 0 959100 -388.66083 -388.66083 0.0087150065 0.0065670876 0.0086441174 0.010933814 -388.66083 0 959200 -388.66083 -388.66083 0.00018930422 0.00022265035 0.0001277629 0.00021749941 -388.66083 0 959300 -388.66083 -388.66083 -7.1924373e-08 -5.8094517e-08 -1.2421869e-08 -1.4525673e-07 -388.66083 0 959353 -388.66083 -388.66083 4.7021322e-10 1.4274491e-08 2.6722543e-08 -3.9586394e-08 -388.66083 0 Loop time of 0.722955 on 1 procs for 796 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 = -388.659093794 -388.660825205 -388.660825205 Force two-norm initial, final = 0.478564 7.52112e-11 Force max component initial, final = 0.366918 4.75135e-11 Final line search alpha, max atom move = 1 4.75135e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55322 | 0.55322 | 0.55322 | 0.0 | 76.52 Neigh | 0.059841 | 0.059841 | 0.059841 | 0.0 | 8.28 Comm | 0.037155 | 0.037155 | 0.037155 | 0.0 | 5.14 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.13 Other | | 0.0716 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 82 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 : 959353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959353 -388.67489 -388.67489 126.9927 149.18853 44.708482 187.08107 -388.67489 0 959400 -388.67543 -388.67543 -7.011586 -8.2793194 -5.4760721 -7.2793666 -388.67543 0 959500 -388.67547 -388.67547 4.358437 2.9006552 5.8756346 4.2990211 -388.67547 0 959600 -388.67547 -388.67547 0.3845759 0.46954329 0.30547917 0.37870524 -388.67547 0 959700 -388.67547 -388.67547 0.012430068 0.012820403 0.0083463392 0.016123462 -388.67547 0 959800 -388.67547 -388.67547 7.3497282e-05 0.00027415671 0.00039262458 -0.00044628944 -388.67547 0 959900 -388.67547 -388.67547 -4.4807646e-05 -5.1533378e-05 -3.2063701e-05 -5.0825858e-05 -388.67547 0 960000 -388.67547 -388.67547 -4.9301924e-07 -1.8500488e-06 -3.0613186e-07 6.7712295e-07 -388.67547 0 960100 -388.67547 -388.67547 1.1542451e-07 9.7081559e-08 1.0408167e-07 1.451103e-07 -388.67547 0 960200 -388.67547 -388.67547 -3.8588636e-08 -4.6245028e-09 -4.5865899e-09 -1.0655482e-07 -388.67547 0 960300 -388.67547 -388.67547 -9.5123298e-10 -7.2943396e-10 4.2752909e-10 -2.5517941e-09 -388.67547 0 960352 -388.67547 -388.67547 -5.6907589e-12 -6.4332152e-10 -5.3480423e-10 1.1610535e-09 -388.67547 0 Loop time of 0.767589 on 1 procs for 999 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 = -388.674889238 -388.675472378 -388.675472378 Force two-norm initial, final = 0.29654 3.53324e-12 Force max component initial, final = 0.224628 1.39418e-12 Final line search alpha, max atom move = 1 1.39418e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62951 | 0.62951 | 0.62951 | 0.0 | 82.01 Neigh | 0.02153 | 0.02153 | 0.02153 | 0.0 | 2.80 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 3.50 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.15 Other | | 0.08834 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 960352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960352 -388.67797 -388.67797 22.901217 26.947776 8.1393945 33.616482 -388.67797 0 960400 -388.67799 -388.67799 0.10096947 0.069136871 0.015525897 0.21824564 -388.67799 0 960500 -388.67799 -388.67799 0.0048538317 -0.037956943 0.0015667749 0.050951664 -388.67799 0 960600 -388.67799 -388.67799 -0.087773804 -0.11515782 -0.08765269 -0.060510897 -388.67799 0 960611 -388.67799 -388.67799 0.020253136 0.023814058 0.015226825 0.021718526 -388.67799 0 Loop time of 0.174869 on 1 procs for 259 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 = -388.677970587 -388.677988853 -388.677988853 Force two-norm initial, final = 0.053415 5.14431e-05 Force max component initial, final = 0.0403746 2.86024e-05 Final line search alpha, max atom move = 1 2.86024e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14542 | 0.14542 | 0.14542 | 0.0 | 83.16 Neigh | 0.0035205 | 0.0035205 | 0.0035205 | 0.0 | 2.01 Comm | 0.006032 | 0.006032 | 0.006032 | 0.0 | 3.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.16 Other | | 0.01957 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960611 -388.66758 -388.66758 -87.212546 -103.66928 -30.886771 -127.08159 -388.66758 0 960700 -388.66785 -388.66785 -2.568289 -2.1497198 -2.090884 -3.4642631 -388.66785 0 960800 -388.66785 -388.66785 0.38372244 0.56296028 0.033128634 0.55507841 -388.66785 0 960900 -388.66785 -388.66785 -0.00048106876 -0.00017016353 8.4077942e-05 -0.0013571207 -388.66785 0 961000 -388.66785 -388.66785 -1.5213655e-06 -9.1166515e-06 -6.7874336e-08 4.6204293e-06 -388.66785 0 961100 -388.66785 -388.66785 1.4474166e-06 1.568195e-06 1.4932233e-06 1.2808315e-06 -388.66785 0 961200 -388.66785 -388.66785 6.2764235e-09 6.5741103e-09 -2.0791923e-08 3.3047083e-08 -388.66785 0 961251 -388.66785 -388.66785 -1.0518824e-08 -8.9635763e-09 -7.6652902e-09 -1.4927604e-08 -388.66785 0 Loop time of 0.517901 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667579485 -388.667850824 -388.667850824 Force two-norm initial, final = 0.203263 2.34282e-11 Force max component initial, final = 0.152637 1.79285e-11 Final line search alpha, max atom move = 1 1.79285e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41375 | 0.41375 | 0.41375 | 0.0 | 79.89 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 4.63 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 3.63 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.15 Other | | 0.06042 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 961251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961251 -388.64613 -388.64613 -165.65424 -197.13909 -58.502859 -241.32077 -388.64613 0 961300 -388.64715 -388.64715 -24.141306 -49.403351 -6.9575784 -16.062989 -388.64715 0 961400 -388.64723 -388.64723 -6.218717 -9.5660131 -8.068916 -1.021222 -388.64723 0 961500 -388.64724 -388.64724 -1.8204307 -2.1449243 -1.5464699 -1.7698978 -388.64724 0 961600 -388.64724 -388.64724 -0.3470003 -0.30137806 -0.46729029 -0.27233254 -388.64724 0 961700 -388.64724 -388.64724 0.0056283593 0.0020825801 0.01364347 0.0011590277 -388.64724 0 961800 -388.64724 -388.64724 -1.1096235e-05 1.4271525e-05 -4.9296542e-05 1.7363118e-06 -388.64724 0 961864 -388.64724 -388.64724 -5.300273e-06 -4.418822e-06 -5.0050093e-06 -6.4769877e-06 -388.64724 0 Loop time of 0.458098 on 1 procs for 613 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646127436 -388.647235664 -388.647235664 Force two-norm initial, final = 0.386117 1.19153e-08 Force max component initial, final = 0.289793 7.77713e-09 Final line search alpha, max atom move = 1 7.77713e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36331 | 0.36331 | 0.36331 | 0.0 | 79.31 Neigh | 0.026327 | 0.026327 | 0.026327 | 0.0 | 5.75 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.15 Other | | 0.05084 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961864 -388.61853 -388.61853 -251.68654 -327.83599 -75.413143 -351.81048 -388.61853 0 961900 -388.62094 -388.62094 -95.444712 -29.583596 -170.46617 -86.284372 -388.62094 0 962000 -388.62164 -388.62164 -11.548109 -4.1226867 -20.275786 -10.245853 -388.62164 0 962100 -388.62165 -388.62165 -0.90563022 0.31864877 -1.4104207 -1.6251187 -388.62165 0 962200 -388.62165 -388.62165 0.29296775 0.64933003 0.83568391 -0.60611069 -388.62165 0 962300 -388.62165 -388.62165 0.019411618 0.0039305955 0.029998039 0.024306219 -388.62165 0 962400 -388.62165 -388.62165 0.00014103291 -0.00047398143 0.00069471748 0.00020236269 -388.62165 0 962500 -388.62165 -388.62165 0.0015855827 0.0011352989 0.0020729998 0.0015484495 -388.62165 0 962600 -388.62165 -388.62165 -0.00199919 -0.0028214057 -0.0012062595 -0.0019699047 -388.62165 0 962688 -388.62165 -388.62165 -4.5747719e-07 -7.7448663e-06 7.9059195e-07 5.5818427e-06 -388.62165 0 Loop time of 0.640996 on 1 procs for 824 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 = -388.618527847 -388.621651243 -388.621651243 Force two-norm initial, final = 0.592012 1.20645e-08 Force max component initial, final = 0.4223 9.2929e-09 Final line search alpha, max atom move = 1 9.2929e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52166 | 0.52166 | 0.52166 | 0.0 | 81.38 Neigh | 0.023411 | 0.023411 | 0.023411 | 0.0 | 3.65 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.51 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.15 Other | | 0.0723 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14094 ave 14094 max 14094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14094 Ave neighs/atom = 121.5 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 : 962688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962688 -388.59929 -388.59929 -356.77384 -493.05084 -92.089646 -485.18104 -388.59929 0 962700 -388.60332 -388.60332 -9.9148168 -45.036309 -37.957471 53.249329 -388.60332 0 962800 -388.61023 -388.61023 -20.884935 -22.370157 -14.299604 -25.985044 -388.61023 0 962900 -388.61507 -388.61507 64.179979 51.865578 94.020915 46.653443 -388.61507 0 963000 -388.61568 -388.61568 28.221936 33.234412 21.537901 29.893497 -388.61568 0 963100 -388.61569 -388.61569 -1.2147572 -1.0099922 -1.5028705 -1.1314088 -388.61569 0 963200 -388.61569 -388.61569 0.04157864 -0.10134135 0.78400564 -0.55792837 -388.61569 0 963300 -388.61569 -388.61569 0.059634212 0.015896328 0.054930104 0.10807621 -388.61569 0 963400 -388.61569 -388.61569 0.040664189 0.038983456 -0.1279822 0.21099131 -388.61569 0 963500 -388.61569 -388.61569 9.9269426e-05 -1.7769258e-05 0.0001024753 0.00021310224 -388.61569 0 963504 -388.61569 -388.61569 0.0014588096 -0.0021397423 0.0072863711 -0.00077020013 -388.61569 0 Loop time of 0.769932 on 1 procs for 816 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599285618 -388.615694769 -388.615694769 Force two-norm initial, final = 0.848095 9.1821e-06 Force max component initial, final = 0.591375 8.71055e-06 Final line search alpha, max atom move = 1 8.71055e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53406 | 0.53406 | 0.53406 | 0.0 | 69.36 Neigh | 0.10898 | 0.10898 | 0.10898 | 0.0 | 14.15 Comm | 0.027621 | 0.027621 | 0.027621 | 0.0 | 3.59 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.12 Other | | 0.09813 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963504 -388.63934 -388.63934 -420.85467 -380.80214 -155.5237 -726.23817 -388.63934 0 963600 -388.65427 -388.65427 -14.811077 -8.3840177 -42.789524 6.7403111 -388.65427 0 963700 -388.65535 -388.65535 0.68542989 4.0429268 2.1172357 -4.1038728 -388.65535 0 963800 -388.65537 -388.65537 -0.2431984 1.731554 -0.84967817 -1.611471 -388.65537 0 963900 -388.65538 -388.65538 -1.6702236 -1.345403 -2.0857665 -1.5795012 -388.65538 0 964000 -388.65538 -388.65538 -0.084805191 0.14315076 -0.19545948 -0.20210685 -388.65538 0 964100 -388.65538 -388.65538 -0.10132668 -0.10142176 -0.11083391 -0.091724378 -388.65538 0 964200 -388.65538 -388.65538 -0.069422901 -0.11279038 -0.059222867 -0.036255458 -388.65538 0 964270 -388.65538 -388.65538 0.0054260741 0.006503234 0.004046865 0.0057281234 -388.65538 0 Loop time of 0.553103 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639335626 -388.655380013 -388.655380013 Force two-norm initial, final = 1.02036 1.26202e-05 Force max component initial, final = 0.868423 7.76498e-06 Final line search alpha, max atom move = 1 7.76498e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43264 | 0.43264 | 0.43264 | 0.0 | 78.22 Neigh | 0.040469 | 0.040469 | 0.040469 | 0.0 | 7.32 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 3.69 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.15 Other | | 0.05865 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964270 -388.70869 -388.70869 -486.80352 -410.82569 -224.43495 -825.14991 -388.70869 0 964300 -388.72138 -388.72138 9.8160048 31.586451 8.6528463 -10.791283 -388.72138 0 964400 -388.72393 -388.72393 -0.66910765 8.5712739 6.4117969 -16.990394 -388.72393 0 964500 -388.724 -388.724 -1.7773931 -1.26216 -4.4391357 0.36911649 -388.724 0 964600 -388.724 -388.724 -2.5819125 -3.6100284 -0.52139523 -3.6143138 -388.724 0 964700 -388.72401 -388.72401 -0.70552071 -1.3738586 0.72142182 -1.4641254 -388.72401 0 964800 -388.72401 -388.72401 -0.11008661 -0.10514325 -0.11708359 -0.10803299 -388.72401 0 964900 -388.72401 -388.72401 -0.031396189 -0.0220469 -0.063304217 -0.0088374501 -388.72401 0 965000 -388.72401 -388.72401 -0.0059514353 -0.0064390982 -0.0035741547 -0.0078410531 -388.72401 0 965100 -388.72401 -388.72401 0.0039620189 0.0047241341 0.0034431728 0.0037187497 -388.72401 0 965200 -388.72401 -388.72401 -4.8836221e-06 -4.5174422e-06 -7.682687e-06 -2.450737e-06 -388.72401 0 965300 -388.72401 -388.72401 -1.1690387e-06 -1.035869e-06 -1.2667321e-06 -1.2045149e-06 -388.72401 0 965400 -388.72401 -388.72401 -5.6279939e-08 -4.5719558e-08 -8.3459994e-08 -3.9660265e-08 -388.72401 0 965484 -388.72401 -388.72401 -1.6934312e-09 -9.3415571e-10 -2.8284084e-09 -1.3177296e-09 -388.72401 0 Loop time of 0.903026 on 1 procs for 1214 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708685249 -388.72400582 -388.72400582 Force two-norm initial, final = 1.16142 5.57929e-12 Force max component initial, final = 0.985316 3.37297e-12 Final line search alpha, max atom move = 1 3.37297e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71592 | 0.71592 | 0.71592 | 0.0 | 79.28 Neigh | 0.054945 | 0.054945 | 0.054945 | 0.0 | 6.08 Comm | 0.032609 | 0.032609 | 0.032609 | 0.0 | 3.61 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.15 Other | | 0.09796 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965484 -388.8056 -388.8056 -359.65417 -310.13089 -168.27651 -600.55511 -388.8056 0 965500 -388.81401 -388.81401 -66.189419 -29.551311 -63.810814 -105.20613 -388.81401 0 965600 -388.8164 -388.8164 7.4035223 2.9185963 17.421447 1.8705238 -388.8164 0 965700 -388.81649 -388.81649 -4.1504644 -2.6698787 -5.9682095 -3.813305 -388.81649 0 965800 -388.8165 -388.8165 -1.5310431 -1.0307929 -1.941166 -1.6211704 -388.8165 0 965900 -388.8165 -388.8165 -0.18735012 -1.2892792 0.90482761 -0.17759875 -388.8165 0 966000 -388.8165 -388.8165 -0.061896607 0.092231088 -0.52111233 0.24319142 -388.8165 0 966100 -388.8165 -388.8165 0.037222393 -0.0014253353 0.17982846 -0.066735943 -388.8165 0 966200 -388.8165 -388.8165 -0.018268866 0.065297734 0.047736414 -0.16784075 -388.8165 0 966300 -388.8165 -388.8165 0.029896709 0.014005613 0.017462464 0.058222052 -388.8165 0 966400 -388.8165 -388.8165 0.024697744 0.012694064 -0.055836492 0.11723566 -388.8165 0 966500 -388.8165 -388.8165 0.02669645 0.023476252 0.031694922 0.024918174 -388.8165 0 966600 -388.8165 -388.8165 -0.0022743694 -0.0012978072 -0.0027627352 -0.0027625659 -388.8165 0 966700 -388.8165 -388.8165 4.8926108e-06 -9.7648698e-05 0.00015213243 -3.9805895e-05 -388.8165 0 966800 -388.8165 -388.8165 -4.575209e-07 -1.8630489e-05 5.9808596e-06 1.1277066e-05 -388.8165 0 966900 -388.8165 -388.8165 -3.0779488e-07 -6.4552136e-07 -3.5451775e-07 7.6654477e-08 -388.8165 0 967000 -388.8165 -388.8165 -2.0640441e-08 -5.6550294e-08 1.1937991e-08 -1.7309021e-08 -388.8165 0 967100 -388.8165 -388.8165 3.2841005e-09 3.4218994e-09 4.507472e-09 1.9229301e-09 -388.8165 0 967106 -388.8165 -388.8165 8.0926765e-09 1.3716661e-09 2.6890296e-09 2.0217334e-08 -388.8165 0 Loop time of 1.12128 on 1 procs for 1622 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 = -388.805604037 -388.816499609 -388.816499609 Force two-norm initial, final = 0.869424 2.51673e-11 Force max component initial, final = 0.716211 2.41116e-11 Final line search alpha, max atom move = 1 2.41116e-11 Iterations, force evaluations = 1622 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9303 | 0.9303 | 0.9303 | 0.0 | 82.97 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 2.44 Comm | 0.041281 | 0.041281 | 0.041281 | 0.0 | 3.68 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.03 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.15 Other | | 0.1203 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967106 -388.9129 -388.9129 -325.147 -197.57523 -109.51613 -668.34962 -388.9129 0 967200 -388.92513 -388.92513 91.851728 61.079785 94.957384 119.51801 -388.92513 0 967300 -388.92553 -388.92553 -0.0034935368 0.26361454 -0.39157074 0.11747559 -388.92553 0 967400 -388.92554 -388.92554 -0.48644639 -0.21188071 -0.067985271 -1.1794732 -388.92554 0 967500 -388.92554 -388.92554 -0.27664255 0.034085754 -1.9041239 1.0401105 -388.92554 0 967600 -388.92554 -388.92554 -0.40055052 -0.16426495 -0.37540247 -0.66198413 -388.92554 0 967700 -388.92554 -388.92554 -0.082617852 0.019506427 -0.16215351 -0.10520647 -388.92554 0 967800 -388.92554 -388.92554 -2.7816554e-05 5.9715106e-06 5.2051702e-05 -0.00014147288 -388.92554 0 967900 -388.92554 -388.92554 -6.0577751e-09 -1.8585612e-08 1.014715e-08 -9.7348629e-09 -388.92554 0 968000 -388.92554 -388.92554 1.6116409e-10 2.8030601e-09 -3.5250063e-09 1.2054384e-09 -388.92554 0 968015 -388.92554 -388.92554 -3.4592105e-10 -4.9031727e-10 -7.6962351e-11 -4.7048352e-10 -388.92554 0 Loop time of 0.724157 on 1 procs for 909 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 = -388.912903331 -388.925539967 -388.925539967 Force two-norm initial, final = 0.88182 1.27431e-12 Force max component initial, final = 0.796342 5.8351e-13 Final line search alpha, max atom move = 1 5.8351e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5649 | 0.5649 | 0.5649 | 0.0 | 78.01 Neigh | 0.044383 | 0.044383 | 0.044383 | 0.0 | 6.13 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 3.43 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.14 Other | | 0.08889 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14325 ave 14325 max 14325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14325 Ave neighs/atom = 123.491 Neighbor list builds = 117 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 : 968015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968015 -389.04025 -389.04025 -405.71483 -252.25037 -117.81064 -847.08348 -389.04025 0 968100 -389.05279 -389.05279 -39.794786 -68.293666 62.246991 -113.33768 -389.05279 0 968200 -389.0529 -389.0529 -1.6532308 -0.088821709 0.31283955 -5.1837102 -389.0529 0 968300 -389.05296 -389.05296 -0.82479984 1.4451057 -2.1118377 -1.8076675 -389.05296 0 968400 -389.05297 -389.05297 -0.95851377 -1.3118128 -1.1799514 -0.3837771 -389.05297 0 968500 -389.05297 -389.05297 -0.084726104 -0.082031695 -0.063573113 -0.1085735 -389.05297 0 968600 -389.05297 -389.05297 -0.062588051 -0.00095496768 -0.24521376 0.058404575 -389.05297 0 968700 -389.05297 -389.05297 -0.14220874 -0.153137 -0.11898419 -0.15450504 -389.05297 0 968800 -389.05297 -389.05297 -0.022812702 -0.027473035 -0.025801232 -0.01516384 -389.05297 0 968900 -389.05297 -389.05297 0.00027638983 -0.0031350963 -0.0043656433 0.0083299091 -389.05297 0 969000 -389.05297 -389.05297 4.7706069e-06 4.7854574e-06 4.081692e-06 5.4446713e-06 -389.05297 0 969097 -389.05297 -389.05297 -6.6067256e-06 -7.7281134e-06 -5.7285318e-06 -6.3635315e-06 -389.05297 0 Loop time of 0.842054 on 1 procs for 1082 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 = -389.040251638 -389.052968586 -389.052968586 Force two-norm initial, final = 1.10469 1.38711e-08 Force max component initial, final = 1.00827 9.18904e-09 Final line search alpha, max atom move = 1 9.18904e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6596 | 0.6596 | 0.6596 | 0.0 | 78.33 Neigh | 0.066144 | 0.066144 | 0.066144 | 0.0 | 7.86 Comm | 0.029887 | 0.029887 | 0.029887 | 0.0 | 3.55 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.14 Other | | 0.08501 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969097 -389.18011 -389.18011 -385.5612 -239.19488 -138.03104 -779.45768 -389.18011 0 969100 -389.18101 -389.18101 475.3715 341.05302 224.26135 860.80013 -389.18101 0 969200 -389.19021 -389.19021 3.2542043 4.0463707 7.924425 -2.2081827 -389.19021 0 969300 -389.19029 -389.19029 2.8189825 2.4014893 -0.2874537 6.3429121 -389.19029 0 969400 -389.19032 -389.19032 1.7529197 -0.19648839 2.9505612 2.5046862 -389.19032 0 969500 -389.19032 -389.19032 -0.33039506 -0.39772693 -0.2381147 -0.35534356 -389.19032 0 969600 -389.19032 -389.19032 0.3511655 0.32883119 0.18360819 0.54105713 -389.19032 0 969700 -389.19032 -389.19032 -0.0057931205 -0.005957251 -0.017243732 0.0058216218 -389.19032 0 969710 -389.19032 -389.19032 -0.0041540641 -0.0022518598 0.0056687273 -0.01587906 -389.19032 0 Loop time of 0.485938 on 1 procs for 613 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 = -389.180108067 -389.190320806 -389.190320806 Force two-norm initial, final = 1.03242 2.06925e-05 Force max component initial, final = 0.926941 1.88852e-05 Final line search alpha, max atom move = 1 1.88852e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36733 | 0.36733 | 0.36733 | 0.0 | 75.59 Neigh | 0.048389 | 0.048389 | 0.048389 | 0.0 | 9.96 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 3.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.05138 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 133 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969710 -389.3181 -389.3181 -248.94382 -59.496224 -53.281619 -634.0536 -389.3181 0 969800 -389.32517 -389.32517 0.94092312 6.2368503 -5.5738171 2.1597362 -389.32517 0 969900 -389.32528 -389.32528 -0.18198044 0.041342409 -0.4868003 -0.10048341 -389.32528 0 970000 -389.32528 -389.32528 -0.55541736 -0.66621427 -1.0731701 0.073132326 -389.32528 0 970100 -389.32528 -389.32528 0.51880805 0.80930712 0.63868676 0.10843026 -389.32528 0 970200 -389.32528 -389.32528 0.27351042 0.72212787 0.076444518 0.021958865 -389.32528 0 970300 -389.32528 -389.32528 0.128597 0.0058704008 0.22930729 0.15061331 -389.32528 0 970400 -389.32528 -389.32528 0.097545201 -0.039242021 0.14749522 0.18438241 -389.32528 0 970481 -389.32528 -389.32528 -0.0088748741 0.0097615543 -0.0046902521 -0.031695924 -389.32528 0 Loop time of 0.566098 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318098806 -389.325284942 -389.325284942 Force two-norm initial, final = 0.809185 5.425e-05 Force max component initial, final = 0.753495 3.76753e-05 Final line search alpha, max atom move = 1 3.76753e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43956 | 0.43956 | 0.43956 | 0.0 | 77.65 Neigh | 0.047496 | 0.047496 | 0.047496 | 0.0 | 8.39 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 3.59 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.14 Other | | 0.05777 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 114 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 : 970481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970481 -389.44114 -389.44114 -133.32699 72.906395 -0.32891911 -472.55845 -389.44114 0 970500 -389.44535 -389.44535 -9.1873805 98.625495 -119.12559 -7.0620414 -389.44535 0 970600 -389.44585 -389.44585 -9.1835379 -10.006354 -10.362161 -7.1820991 -389.44585 0 970700 -389.44587 -389.44587 0.96802556 2.6044921 0.13616272 0.16342188 -389.44587 0 970800 -389.44587 -389.44587 0.27416314 -0.12841172 0.31579319 0.63510796 -389.44587 0 970900 -389.44587 -389.44587 -0.14084909 0.22526854 -0.20825276 -0.43956305 -389.44587 0 971000 -389.44587 -389.44587 -0.034265888 -0.020497264 -0.038561416 -0.043738983 -389.44587 0 971100 -389.44587 -389.44587 -0.0064445943 -0.049421423 0.028427142 0.0016604985 -389.44587 0 971200 -389.44587 -389.44587 0.00064232992 0.00065348862 0.00024076037 0.0010327408 -389.44587 0 971300 -389.44587 -389.44587 -2.6730805e-08 -1.6105138e-05 -2.4579399e-05 4.0604344e-05 -389.44587 0 971393 -389.44587 -389.44587 -6.8091566e-07 -1.5886076e-05 1.6728185e-05 -2.8848567e-06 -389.44587 0 Loop time of 0.651301 on 1 procs for 912 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441138021 -389.445873918 -389.445873918 Force two-norm initial, final = 0.612909 2.78175e-08 Force max component initial, final = 0.561324 1.98651e-08 Final line search alpha, max atom move = 1 1.98651e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52791 | 0.52791 | 0.52791 | 0.0 | 81.05 Neigh | 0.030595 | 0.030595 | 0.030595 | 0.0 | 4.70 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 3.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.14 Other | | 0.07036 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 971393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971393 -389.53935 -389.53935 -94.571287 98.573145 25.186506 -407.47351 -389.53935 0 971400 -389.54139 -389.54139 -51.230905 -57.045669 -53.949936 -42.697111 -389.54139 0 971500 -389.54203 -389.54203 4.4161373 0.14136705 11.33752 1.7695248 -389.54203 0 971600 -389.54203 -389.54203 0.1492993 0.10916039 0.30154993 0.037187595 -389.54203 0 971700 -389.54203 -389.54203 0.094385453 0.045585926 0.04853542 0.18903501 -389.54203 0 971800 -389.54203 -389.54203 0.0018939026 -0.02054164 0.076114229 -0.049890881 -389.54203 0 971900 -389.54203 -389.54203 -0.0028142786 -0.0031788603 -0.0025470047 -0.0027169709 -389.54203 0 972000 -389.54203 -389.54203 7.7245222e-08 -1.4076145e-05 -1.1053094e-06 1.541319e-05 -389.54203 0 972085 -389.54203 -389.54203 4.6632994e-07 4.2601724e-07 6.2178633e-06 -5.2448908e-06 -389.54203 0 Loop time of 0.527071 on 1 procs for 692 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 = -389.539351609 -389.542031495 -389.542031495 Force two-norm initial, final = 0.528628 9.72289e-09 Force max component initial, final = 0.483881 7.38287e-09 Final line search alpha, max atom move = 1 7.38287e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43862 | 0.43862 | 0.43862 | 0.0 | 83.22 Neigh | 0.018295 | 0.018295 | 0.018295 | 0.0 | 3.47 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 3.21 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.05241 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 972085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972085 -389.60527 -389.60527 -115.11428 14.905273 33.132325 -393.38044 -389.60527 0 972100 -389.60661 -389.60661 17.804437 17.181941 16.63391 19.597459 -389.60661 0 972200 -389.60693 -389.60693 4.5942055 8.6938439 12.456866 -7.3680935 -389.60693 0 972300 -389.60694 -389.60694 -0.45038259 -0.73287477 -0.34811602 -0.27015699 -389.60694 0 972400 -389.60694 -389.60694 0.011767548 0.029333299 -0.050368412 0.056337756 -389.60694 0 972500 -389.60694 -389.60694 0.0021171145 0.0045778044 0.0036255409 -0.0018520019 -389.60694 0 972600 -389.60694 -389.60694 4.5379118e-05 0.00012415915 1.5085017e-05 -3.1068088e-06 -389.60694 0 972700 -389.60694 -389.60694 2.040813e-05 1.8618348e-05 2.215201e-05 2.045403e-05 -389.60694 0 972800 -389.60694 -389.60694 1.3903206e-07 3.5937153e-07 3.7177419e-07 -3.1404954e-07 -389.60694 0 972900 -389.60694 -389.60694 -7.2214036e-08 -8.2445686e-08 -4.2470452e-08 -9.1725969e-08 -389.60694 0 973000 -389.60694 -389.60694 -1.8251423e-09 -1.0220029e-08 9.4493771e-09 -4.704775e-09 -389.60694 0 973062 -389.60694 -389.60694 1.4628306e-09 -3.7468529e-10 -1.6639236e-09 6.4271008e-09 -389.60694 0 Loop time of 0.73516 on 1 procs for 977 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 = -389.605265227 -389.606935746 -389.606935746 Force two-norm initial, final = 0.483502 9.92223e-12 Force max component initial, final = 0.467086 7.63343e-12 Final line search alpha, max atom move = 1 7.63343e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5923 | 0.5923 | 0.5923 | 0.0 | 80.57 Neigh | 0.039967 | 0.039967 | 0.039967 | 0.0 | 5.44 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 3.37 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.15 Other | | 0.07688 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 86 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 : 973062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973062 -389.64092 -389.64092 -51.16557 -31.605191 46.080309 -167.97183 -389.64092 0 973100 -389.64118 -389.64118 5.3712891 5.7358583 5.2121771 5.1658319 -389.64118 0 973200 -389.6412 -389.6412 0.019784735 0.19528581 -0.054698406 -0.081233204 -389.6412 0 973300 -389.6412 -389.6412 0.0061987078 0.02701164 0.018881425 -0.027296941 -389.6412 0 973400 -389.6412 -389.6412 0.00023013959 0.00028786589 0.00022452338 0.00017802949 -389.6412 0 973500 -389.6412 -389.6412 2.9798703e-06 1.5742514e-05 -8.5071702e-06 1.7042667e-06 -389.6412 0 973512 -389.6412 -389.6412 2.0182042e-06 2.0606853e-06 2.0077782e-06 1.986149e-06 -389.6412 0 Loop time of 0.471979 on 1 procs for 450 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 = -389.640921407 -389.641200787 -389.641200787 Force two-norm initial, final = 0.214973 5.10937e-09 Force max component initial, final = 0.199412 2.44618e-09 Final line search alpha, max atom move = 1 2.44618e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39482 | 0.39482 | 0.39482 | 0.0 | 83.65 Neigh | 0.012856 | 0.012856 | 0.012856 | 0.0 | 2.72 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 2.44 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.10 Other | | 0.05221 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 973512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973512 -389.65008 -389.65008 -8.6039605 -52.089471 60.386922 -34.109333 -389.65008 0 973600 -389.6501 -389.6501 -1.3786227 -1.6084708 -2.8516322 0.32423482 -389.6501 0 973700 -389.6501 -389.6501 -0.72465026 -0.73832804 -1.3478521 -0.087770674 -389.6501 0 973800 -389.6501 -389.6501 -0.17352933 0.0053043852 -0.30502291 -0.22086947 -389.6501 0 973900 -389.6501 -389.6501 0.0027215737 -0.052581145 0.020899903 0.039845963 -389.6501 0 974000 -389.6501 -389.6501 -1.3364523e-05 -0.0023094565 0.00095418761 0.0013151753 -389.6501 0 974100 -389.6501 -389.6501 -0.00052973532 -0.00061432014 -0.0004884331 -0.00048645272 -389.6501 0 974200 -389.6501 -389.6501 7.3380808e-08 7.5223697e-07 -4.6622497e-08 -4.8547205e-07 -389.6501 0 974232 -389.6501 -389.6501 -1.0962244e-07 3.8303687e-09 -1.081415e-08 -3.2188353e-07 -389.6501 0 Loop time of 0.514448 on 1 procs for 720 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 = -389.650082002 -389.65009633 -389.65009633 Force two-norm initial, final = 0.103209 1.22111e-09 Force max component initial, final = 0.0716846 3.82114e-10 Final line search alpha, max atom move = 1 3.82114e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44013 | 0.44013 | 0.44013 | 0.0 | 85.55 Neigh | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.28 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 3.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.14 Other | | 0.05569 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 974232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974232 -389.6388 -389.6388 14.633657 -71.980244 70.634563 45.246651 -389.6388 0 974300 -389.63882 -389.63882 0.38047081 -0.58519975 0.87006115 0.85655102 -389.63882 0 974400 -389.63882 -389.63882 0.020912733 0.11274803 -0.13609247 0.086082632 -389.63882 0 974500 -389.63882 -389.63882 0.0052256673 0.0053262442 0.011303204 -0.00095244597 -389.63882 0 974600 -389.63882 -389.63882 -0.0038880362 -0.0016445298 -0.0081694855 -0.0018500934 -389.63882 0 974700 -389.63882 -389.63882 2.9024109e-06 -8.8867019e-05 -3.2046335e-05 0.00012962059 -389.63882 0 974751 -389.63882 -389.63882 -1.213696e-07 9.6111345e-06 -9.6868607e-06 -2.8838267e-07 -389.63882 0 Loop time of 0.470082 on 1 procs for 519 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 = -389.638795851 -389.638822481 -389.638822481 Force two-norm initial, final = 0.131692 1.70211e-08 Force max component initial, final = 0.0854458 1.14982e-08 Final line search alpha, max atom move = 1 1.14982e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36704 | 0.36704 | 0.36704 | 0.0 | 78.08 Neigh | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.39 Comm | 0.011785 | 0.011785 | 0.011785 | 0.0 | 2.51 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.11 Other | | 0.08879 | | | 18.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 974751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974751 -389.61419 -389.61419 20.920116 -109.32747 65.587145 106.50067 -389.61419 0 974800 -389.61428 -389.61428 -0.75598543 2.1038425 2.1938808 -6.5656796 -389.61428 0 974900 -389.61429 -389.61429 0.19280381 0.14541574 0.1417531 0.29124258 -389.61429 0 975000 -389.61429 -389.61429 -0.37219798 -0.34244851 -0.30468836 -0.46945708 -389.61429 0 975100 -389.61429 -389.61429 0.0063322404 -0.020185702 0.030968473 0.0082139497 -389.61429 0 975200 -389.61429 -389.61429 -2.2087329e-05 -2.911778e-05 -2.6274515e-05 -1.086969e-05 -389.61429 0 975300 -389.61429 -389.61429 -8.3959027e-07 -2.6654432e-07 -1.7381587e-06 -5.1406775e-07 -389.61429 0 975400 -389.61429 -389.61429 -5.5705441e-08 -6.8981663e-08 -4.2371684e-08 -5.5762974e-08 -389.61429 0 975500 -389.61429 -389.61429 1.2858871e-08 1.2381583e-08 9.0071875e-09 1.7187843e-08 -389.61429 0 975600 -389.61429 -389.61429 -2.668807e-09 -7.6376421e-09 9.2927672e-10 -1.2980555e-09 -389.61429 0 975636 -389.61429 -389.61429 2.784325e-09 2.7479374e-09 2.0260271e-09 3.5790106e-09 -389.61429 0 Loop time of 0.734919 on 1 procs for 885 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 = -389.614186428 -389.61428698 -389.61428698 Force two-norm initial, final = 0.198643 6.5605e-12 Force max component initial, final = 0.129782 4.24822e-12 Final line search alpha, max atom move = 1 4.24822e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63363 | 0.63363 | 0.63363 | 0.0 | 86.22 Neigh | 0.012666 | 0.012666 | 0.012666 | 0.0 | 1.72 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 2.81 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.13 Other | | 0.06689 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 975636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975636 -389.58246 -389.58246 0.64957903 -191.2791 46.939318 146.28852 -389.58246 0 975700 -389.58263 -389.58263 1.8988764 -2.2999493 1.0561925 6.9403859 -389.58263 0 975800 -389.58264 -389.58264 0.0027757736 -0.0060451543 0.0095833579 0.0047891172 -389.58264 0 975900 -389.58264 -389.58264 -0.0058350328 -0.0875702 0.093668988 -0.023603887 -389.58264 0 976000 -389.58264 -389.58264 0.0087545706 -0.0010573963 0.021537973 0.0057831352 -389.58264 0 976100 -389.58264 -389.58264 -7.0584007e-05 7.6472807e-05 3.5492172e-05 -0.000323717 -389.58264 0 976200 -389.58264 -389.58264 -6.1821547e-05 -6.9411012e-05 -6.5184742e-05 -5.0868887e-05 -389.58264 0 976300 -389.58264 -389.58264 4.6513444e-09 -9.704578e-08 1.1093331e-09 1.0989048e-07 -389.58264 0 976400 -389.58264 -389.58264 1.6343248e-09 2.6424635e-09 8.5930503e-10 1.401206e-09 -389.58264 0 976425 -389.58264 -389.58264 -1.5663917e-09 -3.4070728e-09 9.0622914e-10 -2.1983313e-09 -389.58264 0 Loop time of 0.843525 on 1 procs for 789 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 = -389.582460014 -389.582639197 -389.582639197 Force two-norm initial, final = 0.292766 5.39624e-12 Force max component initial, final = 0.227073 4.04568e-12 Final line search alpha, max atom move = 1 4.04568e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67664 | 0.67664 | 0.67664 | 0.0 | 80.22 Neigh | 0.032558 | 0.032558 | 0.032558 | 0.0 | 3.86 Comm | 0.036047 | 0.036047 | 0.036047 | 0.0 | 4.27 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.11 Other | | 0.09721 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 976425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976425 -389.54841 -389.54841 -25.057597 -240.56854 9.223824 156.17192 -389.54841 0 976500 -389.54859 -389.54859 -0.93492101 -0.74200101 -1.6331363 -0.42962572 -389.54859 0 976600 -389.5486 -389.5486 -0.58525629 -1.0350498 -0.094738957 -0.62598005 -389.5486 0 976700 -389.5486 -389.5486 -0.051123523 -0.06723943 -0.038043266 -0.048087874 -389.5486 0 976800 -389.5486 -389.5486 0.003509042 0.003965356 0.0036820802 0.0028796897 -389.5486 0 976823 -389.5486 -389.5486 0.0001880996 -0.00054078057 0.0021225772 -0.0010174978 -389.5486 0 Loop time of 0.534511 on 1 procs for 398 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 = -389.548409525 -389.548597279 -389.548597279 Force two-norm initial, final = 0.3417 3.61548e-06 Force max component initial, final = 0.285588 2.51966e-06 Final line search alpha, max atom move = 1 2.51966e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41714 | 0.41714 | 0.41714 | 0.0 | 78.04 Neigh | 0.067894 | 0.067894 | 0.067894 | 0.0 | 12.70 Comm | 0.0091939 | 0.0091939 | 0.0091939 | 0.0 | 1.72 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.07 Other | | 0.03982 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 976823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976823 -389.51393 -389.51393 -27.640479 -191.01667 -37.426784 145.52202 -389.51393 0 976900 -389.51408 -389.51408 -0.21029149 0.12997805 0.4119063 -1.1727588 -389.51408 0 977000 -389.51408 -389.51408 -0.47198087 -0.50779473 -0.47436853 -0.43377935 -389.51408 0 977100 -389.51408 -389.51408 -0.007191563 -0.035163585 0.019373374 -0.0057844779 -389.51408 0 977200 -389.51408 -389.51408 0.016536613 0.025907785 0.045769965 -0.022067911 -389.51408 0 977300 -389.51408 -389.51408 -1.845212e-05 0.0034399402 0.0008803625 -0.004375659 -389.51408 0 977400 -389.51408 -389.51408 -1.8019113e-06 -1.820008e-06 -1.8732646e-06 -1.7124611e-06 -389.51408 0 977500 -389.51408 -389.51408 -4.6982506e-09 -1.3317587e-08 -7.901442e-09 7.1242769e-09 -389.51408 0 Loop time of 0.854595 on 1 procs for 677 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 = -389.513928216 -389.514080681 -389.514080681 Force two-norm initial, final = 0.289556 2.20261e-11 Force max component initial, final = 0.226758 1.58123e-11 Final line search alpha, max atom move = 1 1.58123e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74413 | 0.74413 | 0.74413 | 0.0 | 87.07 Neigh | 0.010028 | 0.010028 | 0.010028 | 0.0 | 1.17 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 1.69 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.08526 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977500 -389.48309 -389.48309 12.838722 -13.854757 -63.021474 115.3924 -389.48309 0 977600 -389.48321 -389.48321 1.3369509 1.3888784 1.3446324 1.2773419 -389.48321 0 977700 -389.48321 -389.48321 -0.15718665 -0.23749399 -0.091694905 -0.14237104 -389.48321 0 977800 -389.48321 -389.48321 -0.074787003 -0.073713849 -0.10002757 -0.050619592 -389.48321 0 977900 -389.48321 -389.48321 0.00056059361 -0.0017780436 0.0023315821 0.0011282423 -389.48321 0 978000 -389.48321 -389.48321 9.2417006e-06 2.1552529e-06 2.672818e-05 -1.1583313e-06 -389.48321 0 978100 -389.48321 -389.48321 -1.2115938e-06 2.3533274e-06 -9.2946175e-07 -5.058647e-06 -389.48321 0 978200 -389.48321 -389.48321 -2.0868515e-08 6.6033394e-09 -8.3198295e-08 1.3989411e-08 -389.48321 0 978224 -389.48321 -389.48321 -6.1964461e-08 -7.2302908e-08 -5.5921031e-08 -5.7669443e-08 -389.48321 0 Loop time of 1.02744 on 1 procs for 724 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 = -389.483093315 -389.483209819 -389.483209819 Force two-norm initial, final = 0.158993 1.30775e-10 Force max component initial, final = 0.136979 8.58319e-11 Final line search alpha, max atom move = 1 8.58319e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87932 | 0.87932 | 0.87932 | 0.0 | 85.58 Neigh | 0.027566 | 0.027566 | 0.027566 | 0.0 | 2.68 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 3.07 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.08806 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 978224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978224 -389.46134 -389.46134 94.435944 197.31705 -50.417272 136.40806 -389.46134 0 978300 -389.46152 -389.46152 -18.188764 -14.812231 -21.092655 -18.661405 -389.46152 0 978400 -389.46153 -389.46153 -0.123633 -0.11987574 -0.1192596 -0.13176366 -389.46153 0 978500 -389.46153 -389.46153 -0.0083593782 -0.0043947958 -0.0055644094 -0.015118929 -389.46153 0 978600 -389.46153 -389.46153 4.3191146e-05 0.00033106279 -9.8859481e-05 -0.00010262987 -389.46153 0 978700 -389.46153 -389.46153 -6.9881906e-08 -3.2893825e-06 4.9056324e-06 -1.8258957e-06 -389.46153 0 978708 -389.46153 -389.46153 -3.8558334e-07 -1.7305107e-06 -1.9150667e-06 2.4888274e-06 -389.46153 0 Loop time of 0.672507 on 1 procs for 484 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 = -389.461342645 -389.461526566 -389.461526566 Force two-norm initial, final = 0.292598 3.68056e-08 Force max component initial, final = 0.234239 7.68467e-09 Final line search alpha, max atom move = 1 7.68467e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50648 | 0.50648 | 0.50648 | 0.0 | 75.31 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 3.87 Comm | 0.026228 | 0.026228 | 0.026228 | 0.0 | 3.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.012704 | 0.012704 | 0.012704 | 0.0 | 1.89 Other | | 0.101 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 978708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978708 -389.44682 -389.44682 18.407272 -4.6849509 -40.351885 100.25865 -389.44682 0 978800 -389.44688 -389.44688 -0.13673056 -0.47008665 0.28572747 -0.22583251 -389.44688 0 978900 -389.44688 -389.44688 -0.15181891 -0.22252036 0.014577709 -0.24751409 -389.44688 0 979000 -389.44688 -389.44688 0.0003853163 -0.00036803323 0.0049728352 -0.0034488531 -389.44688 0 979063 -389.44688 -389.44688 1.6771968e-07 -3.7111084e-06 2.8555489e-06 1.3587185e-06 -389.44688 0 Loop time of 0.426879 on 1 procs for 355 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.446819192 -389.446878544 -389.446878544 Force two-norm initial, final = 0.129101 1.23475e-07 Force max component initial, final = 0.119035 2.27738e-08 Final line search alpha, max atom move = 0.5 1.13869e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34172 | 0.34172 | 0.34172 | 0.0 | 80.05 Neigh | 0.018093 | 0.018093 | 0.018093 | 0.0 | 4.24 Comm | 0.009367 | 0.009367 | 0.009367 | 0.0 | 2.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Other | | 0.05723 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 979063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979063 -389.43211 -389.43211 50.487964 27.012802 -1.2313058 125.6824 -389.43211 0 979100 -389.43219 -389.43219 4.5944504 0.1302449 8.6981373 4.9549691 -389.43219 0 979200 -389.4322 -389.4322 0.74686983 0.86312835 0.69631734 0.6811638 -389.4322 0 979300 -389.4322 -389.4322 0.0069948578 0.025440137 0.010452336 -0.0149079 -389.4322 0 979400 -389.4322 -389.4322 0.046615311 0.11428583 0.01517233 0.010387778 -389.4322 0 979404 -389.4322 -389.4322 -0.060416644 -0.059962695 -0.042662996 -0.078624241 -389.4322 0 Loop time of 0.273106 on 1 procs for 341 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 = -389.432111863 -389.432202248 -389.432202248 Force two-norm initial, final = 0.153672 0.000128333 Force max component initial, final = 0.149225 9.33475e-05 Final line search alpha, max atom move = 1 9.33475e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21655 | 0.21655 | 0.21655 | 0.0 | 79.29 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 5.62 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 3.83 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.14 Other | | 0.03026 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 34 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 : 979404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979404 -389.42138 -389.42138 -33.381517 -198.10545 12.040876 85.92002 -389.42138 0 979500 -389.42145 -389.42145 -0.030917731 0.75582086 0.24550759 -1.0940816 -389.42145 0 979600 -389.42145 -389.42145 -0.27471084 -0.32269271 -0.28156104 -0.21987878 -389.42145 0 979700 -389.42145 -389.42145 -0.2340436 -0.10466559 -0.13694252 -0.46052271 -389.42145 0 979800 -389.42145 -389.42145 -0.017665604 -0.020639142 -0.015990203 -0.016367466 -389.42145 0 979900 -389.42145 -389.42145 -0.00063124866 -0.00092479746 -0.00047236103 -0.00049658747 -389.42145 0 980000 -389.42145 -389.42145 -8.8260823e-06 0.00017051994 4.2610041e-05 -0.00023960823 -389.42145 0 980100 -389.42145 -389.42145 2.7442188e-06 3.5726046e-06 -2.9081753e-07 4.9508694e-06 -389.42145 0 980168 -389.42145 -389.42145 -1.8861783e-08 1.3129637e-07 -5.4862864e-08 -1.3301885e-07 -389.42145 0 Loop time of 0.689725 on 1 procs for 764 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 = -389.421375614 -389.421446726 -389.421446726 Force two-norm initial, final = 0.257126 2.40059e-10 Force max component initial, final = 0.235234 1.57919e-10 Final line search alpha, max atom move = 1 1.57919e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 83.20 Neigh | 0.0088809 | 0.0088809 | 0.0088809 | 0.0 | 1.29 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 2.95 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.017086 | 0.017086 | 0.017086 | 0.0 | 2.48 Other | | 0.06941 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 980168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980168 -389.42088 -389.42088 12.901445 -99.100135 35.048023 102.75645 -389.42088 0 980200 -389.42094 -389.42094 -2.6621781 -4.6906912 -0.74601285 -2.5498303 -389.42094 0 980300 -389.42094 -389.42094 -0.035268589 -0.15455683 -0.0045984537 0.05334952 -389.42094 0 980400 -389.42095 -389.42095 -0.074043003 -0.10945402 -0.067270591 -0.045404395 -389.42095 0 980500 -389.42095 -389.42095 -0.00063157757 0.00030424574 -0.0013413952 -0.00085758323 -389.42095 0 980555 -389.42095 -389.42095 0.0049254029 0.0050813559 0.0066737003 0.0030211526 -389.42095 0 Loop time of 0.316609 on 1 procs for 387 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 = -389.42087938 -389.420945075 -389.420945075 Force two-norm initial, final = 0.175155 1.07878e-05 Force max component initial, final = 0.122011 7.92414e-06 Final line search alpha, max atom move = 1 7.92414e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26913 | 0.26913 | 0.26913 | 0.0 | 85.00 Neigh | 0.0035729 | 0.0035729 | 0.0035729 | 0.0 | 1.13 Comm | 0.0098979 | 0.0098979 | 0.0098979 | 0.0 | 3.13 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.14 Other | | 0.03349 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 980555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980555 -389.42682 -389.42682 101.73506 103.45083 44.652447 157.10189 -389.42682 0 980600 -389.42695 -389.42695 -2.059507 -2.8752906 -1.3881416 -1.9150888 -389.42695 0 980700 -389.42696 -389.42696 -0.025266982 -0.32219315 -0.48834566 0.73473786 -389.42696 0 980800 -389.42696 -389.42696 -0.18937228 0.011036686 -0.18305228 -0.39610125 -389.42696 0 980900 -389.42696 -389.42696 -0.046586094 -0.079209432 -0.1778426 0.11729375 -389.42696 0 981000 -389.42696 -389.42696 -0.01424585 -0.0040166114 0.0025750382 -0.041295976 -389.42696 0 981100 -389.42696 -389.42696 -0.00094453811 -2.9990608e-05 0.00042039004 -0.0032240138 -389.42696 0 981200 -389.42696 -389.42696 -2.1351668e-06 1.5784956e-06 1.0704167e-05 -1.8688163e-05 -389.42696 0 981300 -389.42696 -389.42696 1.0257823e-08 -3.1872037e-08 1.0948659e-07 -4.6841088e-08 -389.42696 0 981358 -389.42696 -389.42696 -3.967149e-09 1.1912332e-08 -1.2113944e-08 -1.1699835e-08 -389.42696 0 Loop time of 0.629216 on 1 procs for 803 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 = -389.426821301 -389.426957522 -389.426957522 Force two-norm initial, final = 0.23035 2.82194e-11 Force max component initial, final = 0.186545 1.43871e-11 Final line search alpha, max atom move = 1 1.43871e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52037 | 0.52037 | 0.52037 | 0.0 | 82.70 Neigh | 0.0123 | 0.0123 | 0.0123 | 0.0 | 1.95 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 3.47 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.16 Other | | 0.07348 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981358 -389.43542 -389.43542 163.44875 218.93027 39.381507 232.03448 -389.43542 0 981400 -389.43576 -389.43576 -1.1241196 0.71454191 -2.9556071 -1.1312936 -389.43576 0 981500 -389.4358 -389.4358 -2.4901735 -0.91336697 -3.5310964 -3.0260572 -389.4358 0 981600 -389.43581 -389.43581 0.18927786 0.032729578 0.69191203 -0.15680802 -389.43581 0 981700 -389.43581 -389.43581 0.0069067325 0.078921625 -0.10515903 0.046957598 -389.43581 0 981800 -389.43581 -389.43581 -0.022318061 -0.026591215 0.035827649 -0.076190618 -389.43581 0 981900 -389.43581 -389.43581 -0.014048377 -0.015955909 -0.015064257 -0.011124965 -389.43581 0 982000 -389.43581 -389.43581 -0.0086751462 -0.0093059524 -0.010415646 -0.0063038404 -389.43581 0 982100 -389.43581 -389.43581 -8.1713828e-06 -0.0002200694 0.00027628677 -8.0731517e-05 -389.43581 0 982132 -389.43581 -389.43581 -6.5981276e-08 -4.9416742e-07 -3.0796019e-07 6.0418378e-07 -389.43581 0 Loop time of 0.771382 on 1 procs for 774 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 = -389.435418269 -389.435806137 -389.435806137 Force two-norm initial, final = 0.38309 1.0537e-08 Force max component initial, final = 0.275559 2.30581e-09 Final line search alpha, max atom move = 1 2.30581e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63843 | 0.63843 | 0.63843 | 0.0 | 82.76 Neigh | 0.01478 | 0.01478 | 0.01478 | 0.0 | 1.92 Comm | 0.050812 | 0.050812 | 0.050812 | 0.0 | 6.59 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.11 Other | | 0.06636 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 982132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982132 -389.44613 -389.44613 164.44481 189.17802 18.449766 285.70666 -389.44613 0 982200 -389.44672 -389.44672 0.97231577 -2.9849866 3.4818722 2.4200618 -389.44672 0 982300 -389.44675 -389.44675 0.94034193 0.7651872 1.2679571 0.78788152 -389.44675 0 982400 -389.44675 -389.44675 0.98654669 0.98658595 0.67680161 1.2962525 -389.44675 0 982500 -389.44675 -389.44675 2.5496518 4.086451 1.3623179 2.2001864 -389.44675 0 982600 -389.44676 -389.44676 -0.10346545 -0.093770921 -0.11587144 -0.100754 -389.44676 0 982700 -389.44676 -389.44676 -4.7807538e-05 0.0013587732 -0.002693378 0.0011911822 -389.44676 0 982800 -389.44676 -389.44676 6.3946752e-05 0.00013846606 4.9971809e-05 3.4023856e-06 -389.44676 0 982803 -389.44676 -389.44676 4.8253133e-05 8.6629893e-05 -1.0018658e-05 6.8148165e-05 -389.44676 0 Loop time of 0.912658 on 1 procs for 671 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446132015 -389.446755094 -389.446755094 Force two-norm initial, final = 0.409339 3.59152e-07 Force max component initial, final = 0.339383 1.02922e-07 Final line search alpha, max atom move = 1 1.02922e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70968 | 0.70968 | 0.70968 | 0.0 | 77.76 Neigh | 0.087238 | 0.087238 | 0.087238 | 0.0 | 9.56 Comm | 0.032413 | 0.032413 | 0.032413 | 0.0 | 3.55 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.08256 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 982803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982803 -389.45716 -389.45716 155.82212 118.6538 13.086202 335.72637 -389.45716 0 982900 -389.45801 -389.45801 36.733859 56.986454 26.259194 26.955928 -389.45801 0 983000 -389.45804 -389.45804 0.20977027 2.3151528 -1.8958062 0.20996424 -389.45804 0 983100 -389.45805 -389.45805 1.407318 0.48597769 1.676155 2.0598214 -389.45805 0 983200 -389.45805 -389.45805 0.12336682 0.39127177 -0.17168288 0.15051158 -389.45805 0 983300 -389.45805 -389.45805 -0.070099378 -0.087243825 -0.076805223 -0.046249086 -389.45805 0 983400 -389.45805 -389.45805 -0.017599909 -0.018425215 -0.025807699 -0.0085668116 -389.45805 0 983500 -389.45805 -389.45805 -0.0005117891 -0.00053599148 -0.00053138551 -0.00046799031 -389.45805 0 983600 -389.45805 -389.45805 -2.011438e-05 -1.8520819e-05 -1.4232773e-05 -2.7589549e-05 -389.45805 0 983700 -389.45805 -389.45805 1.2202883e-08 3.8906254e-08 -6.8304329e-08 6.6006725e-08 -389.45805 0 983789 -389.45805 -389.45805 -6.0111345e-09 -5.930942e-09 -6.0850143e-09 -6.0174471e-09 -389.45805 0 Loop time of 1.34403 on 1 procs for 986 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 = -389.457156434 -389.458047537 -389.458047537 Force two-norm initial, final = 0.425216 1.7077e-11 Force max component initial, final = 0.398913 7.23408e-12 Final line search alpha, max atom move = 1 7.23408e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 82.29 Neigh | 0.056392 | 0.056392 | 0.056392 | 0.0 | 4.20 Comm | 0.067157 | 0.067157 | 0.067157 | 0.0 | 5.00 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.07 Other | | 0.1133 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 983789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983789 -389.46634 -389.46634 156.76463 72.840279 32.346932 365.10669 -389.46634 0 983800 -389.4668 -389.4668 -17.840044 -32.176669 -35.076804 13.733342 -389.4668 0 983900 -389.4673 -389.4673 9.3325624 2.3761985 6.2617452 19.359744 -389.4673 0 984000 -389.46732 -389.46732 0.27735552 1.1816045 0.52917509 -0.87871306 -389.46732 0 984100 -389.46732 -389.46732 -0.19477761 -0.074964121 -0.69981839 0.19044968 -389.46732 0 984200 -389.46732 -389.46732 -0.27903868 -0.72144932 0.039692296 -0.15535902 -389.46732 0 984300 -389.46732 -389.46732 -0.16953457 -0.23468397 -0.11950376 -0.15441597 -389.46732 0 984400 -389.46732 -389.46732 -0.066454846 -0.043371201 -0.063485709 -0.092507629 -389.46732 0 984500 -389.46732 -389.46732 -0.0068875103 0.037956527 0.034173119 -0.092792177 -389.46732 0 984600 -389.46732 -389.46732 -6.8953409e-05 0.00011878691 -0.00012647284 -0.00019917429 -389.46732 0 984615 -389.46732 -389.46732 1.8530887e-05 -3.8039637e-05 7.4470184e-05 1.9162113e-05 -389.46732 0 Loop time of 1.0702 on 1 procs for 826 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 = -389.466337952 -389.467319409 -389.467319409 Force two-norm initial, final = 0.44618 2.81162e-07 Force max component initial, final = 0.433968 8.85557e-08 Final line search alpha, max atom move = 1 8.85557e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8353 | 0.8353 | 0.8353 | 0.0 | 78.05 Neigh | 0.047215 | 0.047215 | 0.047215 | 0.0 | 4.41 Comm | 0.088341 | 0.088341 | 0.088341 | 0.0 | 8.25 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.08 Other | | 0.09829 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 98 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 : 984615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984615 -389.46682 -389.46682 -36.411951 -45.994768 25.346659 -88.587745 -389.46682 0 984700 -389.46687 -389.46687 1.1080392 0.65547115 1.9073439 0.76130257 -389.46687 0 984800 -389.46687 -389.46687 -0.029669525 0.035268762 0.073497464 -0.1977748 -389.46687 0 984900 -389.46687 -389.46687 0.001043483 0.019708829 0.045749784 -0.062328164 -389.46687 0 985000 -389.46687 -389.46687 0.0032492117 0.0033812345 0.0033740208 0.0029923798 -389.46687 0 985100 -389.46687 -389.46687 8.511723e-07 -6.0448049e-06 2.9548233e-06 5.6434985e-06 -389.46687 0 985200 -389.46687 -389.46687 3.9004922e-07 4.1239926e-07 2.292016e-07 5.285468e-07 -389.46687 0 985272 -389.46687 -389.46687 4.0745993e-09 1.0443467e-08 1.011275e-08 -8.3324193e-09 -389.46687 0 Loop time of 0.497007 on 1 procs for 657 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 = -389.466817723 -389.466874539 -389.466874539 Force two-norm initial, final = 0.122907 2.13274e-11 Force max component initial, final = 0.10533 1.24165e-11 Final line search alpha, max atom move = 1 1.24165e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3903 | 0.3903 | 0.3903 | 0.0 | 78.53 Neigh | 0.010321 | 0.010321 | 0.010321 | 0.0 | 2.08 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 5.66 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.14 Other | | 0.06741 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 985272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985272 -389.45145 -389.45145 -164.72397 -127.36649 5.9403866 -372.74582 -389.45145 0 985300 -389.45224 -389.45224 -63.19936 -50.868716 -60.970876 -77.758488 -389.45224 0 985400 -389.45259 -389.45259 13.72422 11.05623 16.542876 13.573553 -389.45259 0 985500 -389.4526 -389.4526 0.19691009 0.3035026 0.13432932 0.15289835 -389.4526 0 985600 -389.4526 -389.4526 -0.64677118 -0.58137544 -1.1779112 -0.18102689 -389.4526 0 985700 -389.4526 -389.4526 -8.5154509e-05 -5.153659e-05 -0.0001193282 -8.4598737e-05 -389.4526 0 985800 -389.4526 -389.4526 -3.5593273e-05 0.00015642077 -0.00011320824 -0.00014999234 -389.4526 0 985900 -389.4526 -389.4526 -2.9634145e-05 -2.9681048e-06 -3.5501665e-05 -5.0432666e-05 -389.4526 0 986000 -389.4526 -389.4526 1.5804579e-08 -2.7820355e-08 -2.7473794e-07 3.4997203e-07 -389.4526 0 986096 -389.4526 -389.4526 7.3369928e-08 7.2648975e-08 7.000096e-08 7.7459848e-08 -389.4526 0 Loop time of 1.20622 on 1 procs for 824 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 = -389.451451928 -389.452600506 -389.452600506 Force two-norm initial, final = 0.470256 1.54492e-10 Force max component initial, final = 0.443159 9.2114e-11 Final line search alpha, max atom move = 1 9.2114e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 83.64 Neigh | 0.069926 | 0.069926 | 0.069926 | 0.0 | 5.80 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 1.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.07 Other | | 0.1049 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 88 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 : 986096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986096 -389.41963 -389.41963 -120.31981 -129.72357 7.6876178 -238.92347 -389.41963 0 986100 -389.41971 -389.41971 -133.25224 -133.1083 -75.463626 -191.18478 -389.41971 0 986200 -389.41999 -389.41999 -12.337004 -16.286622 -8.9850972 -11.739294 -389.41999 0 986300 -389.42 -389.42 -0.19212906 -0.038877247 -0.11414759 -0.42336236 -389.42 0 986400 -389.42 -389.42 -0.51617543 -1.2642639 0.032678707 -0.31694106 -389.42 0 986500 -389.42 -389.42 0.15086412 0.18508584 0.16974157 0.097764954 -389.42 0 986600 -389.42 -389.42 0.0024838808 0.020875719 -0.027309473 0.013885396 -389.42 0 986700 -389.42 -389.42 0.002921612 -0.0052185694 -0.011233863 0.025217269 -389.42 0 986800 -389.42 -389.42 -3.5538951e-06 3.9254507e-05 0.00014017939 -0.00019009558 -389.42 0 986895 -389.42 -389.42 -1.7147895e-05 -6.9318298e-05 -0.00010619229 0.0001240669 -389.42 0 Loop time of 1.11608 on 1 procs for 799 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 = -389.419634108 -389.420001632 -389.420001632 Force two-norm initial, final = 0.325237 2.1249e-07 Force max component initial, final = 0.28395 1.47462e-07 Final line search alpha, max atom move = 1 1.47462e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86819 | 0.86819 | 0.86819 | 0.0 | 77.79 Neigh | 0.048111 | 0.048111 | 0.048111 | 0.0 | 4.31 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 1.81 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.1786 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 986895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986895 -389.36097 -389.36097 -2.9303689 -91.321152 0.62666249 81.903382 -389.36097 0 986900 -389.36163 -389.36163 0.10146311 0.91816471 0.19208312 -0.8058585 -389.36163 0 987000 -389.36172 -389.36172 -0.18270925 -1.924817 1.1929124 0.1837769 -389.36172 0 987100 -389.36172 -389.36172 -0.094813502 -0.050617802 0.046310893 -0.2801336 -389.36172 0 987200 -389.36172 -389.36172 0.10918385 0.039399687 0.062893478 0.22525837 -389.36172 0 987300 -389.36172 -389.36172 0.0062212902 0.0085582934 -0.0050138828 0.01511946 -389.36172 0 987400 -389.36172 -389.36172 0.0086753482 0.0016070401 0.022510702 0.0019083025 -389.36172 0 987500 -389.36172 -389.36172 -8.2264161e-05 0.0028033539 0.001597689 -0.0046478353 -389.36172 0 987600 -389.36172 -389.36172 -2.6101583e-05 5.5262248e-05 -5.0024145e-05 -8.3542853e-05 -389.36172 0 987700 -389.36172 -389.36172 -2.7809473e-07 -3.3846009e-07 -1.9304012e-06 1.4345771e-06 -389.36172 0 987750 -389.36172 -389.36172 -2.4746818e-08 -2.6719518e-08 -2.4807238e-08 -2.2713698e-08 -389.36172 0 Loop time of 0.965098 on 1 procs for 855 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 = -389.360966965 -389.361724597 -389.361724597 Force two-norm initial, final = 0.180221 7.84798e-11 Force max component initial, final = 0.108509 3.17551e-11 Final line search alpha, max atom move = 1 3.17551e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80528 | 0.80528 | 0.80528 | 0.0 | 83.44 Neigh | 0.039057 | 0.039057 | 0.039057 | 0.0 | 4.05 Comm | 0.043143 | 0.043143 | 0.043143 | 0.0 | 4.47 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.07655 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 987750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987750 -389.27468 -389.27468 132.25896 -10.134602 8.9187506 397.99274 -389.27468 0 987800 -389.27777 -389.27777 4.3713023 5.426766 3.5196847 4.167456 -389.27777 0 987900 -389.27788 -389.27788 10.846532 13.107762 10.065482 9.3663534 -389.27788 0 988000 -389.27788 -389.27788 -0.20291661 -0.54510061 0.15585553 -0.21950477 -389.27788 0 988100 -389.27788 -389.27788 0.10322139 -0.29634042 0.18853041 0.41747419 -389.27788 0 988200 -389.27788 -389.27788 0.058861305 0.07627437 0.055150329 0.045159217 -389.27788 0 988300 -389.27788 -389.27788 0.18287153 0.18564326 0.21974457 0.14322677 -389.27788 0 988400 -389.27788 -389.27788 0.073532054 0.079493194 0.075476302 0.065626665 -389.27788 0 988500 -389.27788 -389.27788 0.028629173 0.12376159 -0.068748297 0.030874224 -389.27788 0 988600 -389.27788 -389.27788 0.018004745 0.026089607 0.017753836 0.010170793 -389.27788 0 988623 -389.27788 -389.27788 -0.0075406397 -0.0021367554 -0.0069256277 -0.013559536 -389.27788 0 Loop time of 0.687546 on 1 procs for 873 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 = -389.274683504 -389.277882295 -389.277882295 Force two-norm initial, final = 0.513537 1.86161e-05 Force max component initial, final = 0.472914 1.61091e-05 Final line search alpha, max atom move = 1 1.61091e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57316 | 0.57316 | 0.57316 | 0.0 | 83.36 Neigh | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.91 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 3.24 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.14 Other | | 0.07092 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988623 -389.17051 -389.17051 252.36502 94.591213 45.796029 616.70783 -389.17051 0 988700 -389.17593 -389.17593 16.081128 16.713971 21.443484 10.085929 -389.17593 0 988800 -389.17598 -389.17598 0.24044995 0.58423113 0.089692936 0.04742579 -389.17598 0 988900 -389.17598 -389.17598 0.6764465 0.47736143 0.76334128 0.78863679 -389.17598 0 989000 -389.17598 -389.17598 -0.14917392 -0.5674231 -0.56855946 0.68846081 -389.17598 0 989100 -389.17598 -389.17598 0.0093867588 0.0099111445 0.0094674896 0.0087816424 -389.17598 0 989120 -389.17598 -389.17598 0.0023583854 0.0013454418 0.022973822 -0.017244108 -389.17598 0 Loop time of 0.486395 on 1 procs for 497 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 = -389.170506475 -389.17597984 -389.17597984 Force two-norm initial, final = 0.789839 3.46122e-05 Force max component initial, final = 0.732982 2.7313e-05 Final line search alpha, max atom move = 1 2.7313e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4033 | 0.4033 | 0.4033 | 0.0 | 82.92 Neigh | 0.032519 | 0.032519 | 0.032519 | 0.0 | 6.69 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 2.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.03647 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 989120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989120 -389.05753 -389.05753 362.84457 240.82416 98.931923 748.77763 -389.05753 0 989200 -389.06494 -389.06494 2.4899571 17.929944 -19.015773 8.5556998 -389.06494 0 989300 -389.06504 -389.06504 -0.10304984 -0.16471173 0.1675354 -0.31197319 -389.06504 0 989400 -389.06504 -389.06504 0.39885894 -0.3831963 0.86322484 0.71654827 -389.06504 0 989500 -389.06504 -389.06504 0.53736571 0.47561537 0.57954015 0.55694161 -389.06504 0 989600 -389.06504 -389.06504 -0.00081076913 -0.011827176 0.015383583 -0.005988714 -389.06504 0 989700 -389.06504 -389.06504 -0.0020029035 -0.0069214507 0.0012833254 -0.00037058518 -389.06504 0 989730 -389.06504 -389.06504 -0.00068992915 -0.0057042926 0.00059436091 0.0030401442 -389.06504 0 Loop time of 0.465319 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 = -389.057533348 -389.065042983 -389.065042983 Force two-norm initial, final = 0.994015 9.33199e-06 Force max component initial, final = 0.890261 6.78572e-06 Final line search alpha, max atom move = 1 6.78572e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36414 | 0.36414 | 0.36414 | 0.0 | 78.26 Neigh | 0.031118 | 0.031118 | 0.031118 | 0.0 | 6.69 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 3.79 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.16 Other | | 0.05158 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 989730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989730 -388.94543 -388.94543 430.6827 313.64241 124.89801 853.50767 -388.94543 0 989800 -388.95443 -388.95443 10.784308 -5.1594601 26.685433 10.826952 -388.95443 0 989900 -388.95458 -388.95458 -1.1200311 -0.36070625 -2.3382435 -0.66114372 -388.95458 0 990000 -388.95459 -388.95459 -0.25648575 -0.30786151 0.42353041 -0.88512616 -388.95459 0 990100 -388.95459 -388.95459 -0.11088117 -0.11918014 -0.088153355 -0.12531 -388.95459 0 990130 -388.95459 -388.95459 0.025043641 0.024569797 0.022771829 0.027789298 -388.95459 0 Loop time of 0.487147 on 1 procs for 400 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945433635 -388.954588881 -388.954588881 Force two-norm initial, final = 1.14355 6.33062e-05 Force max component initial, final = 1.01528 3.30584e-05 Final line search alpha, max atom move = 1 3.30584e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36466 | 0.36466 | 0.36466 | 0.0 | 74.86 Neigh | 0.030541 | 0.030541 | 0.030541 | 0.0 | 6.27 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 4.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.08 Other | | 0.07024 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 990130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990130 -388.83824 -388.83824 411.20471 270.20689 96.502082 866.90516 -388.83824 0 990200 -388.84766 -388.84766 -12.663135 -8.4095292 -12.226669 -17.353206 -388.84766 0 990300 -388.84778 -388.84778 5.4787393 8.7523177 4.6218195 3.0620806 -388.84778 0 990400 -388.84779 -388.84779 -0.30559422 0.81901204 -0.063569799 -1.6722249 -388.84779 0 990500 -388.84779 -388.84779 0.0023680654 0.0070205347 0.0021906556 -0.002106994 -388.84779 0 990600 -388.84779 -388.84779 0.00054696333 0.00058890507 2.4767395e-05 0.0010272175 -388.84779 0 990700 -388.84779 -388.84779 1.5276612e-06 -4.2225659e-07 2.1348936e-06 2.8703464e-06 -388.84779 0 990800 -388.84779 -388.84779 3.1391628e-08 4.245317e-08 6.9670915e-08 -1.7949202e-08 -388.84779 0 990886 -388.84779 -388.84779 9.3724813e-10 9.4009134e-10 1.3681895e-09 5.0346357e-10 -388.84779 0 Loop time of 0.588287 on 1 procs for 756 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 = -388.838240648 -388.847787356 -388.847787356 Force two-norm initial, final = 1.13697 2.59398e-12 Force max component initial, final = 1.03183 1.62945e-12 Final line search alpha, max atom move = 1 1.62945e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46154 | 0.46154 | 0.46154 | 0.0 | 78.46 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 7.57 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 3.49 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.06076 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 990886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990886 -388.73734 -388.73734 439.73429 312.5824 119.40352 887.21695 -388.73734 0 990900 -388.74617 -388.74617 -28.528235 -205.49399 89.165872 30.743408 -388.74617 0 991000 -388.74852 -388.74852 2.7976199 13.854751 -32.852222 27.39033 -388.74852 0 991100 -388.74859 -388.74859 0.29202295 -3.3806688 5.0173681 -0.76063046 -388.74859 0 991200 -388.74859 -388.74859 0.75474849 -0.42638478 1.5187424 1.1718879 -388.74859 0 991300 -388.74859 -388.74859 0.00093304664 -0.11341094 -0.038580852 0.15479093 -388.74859 0 991400 -388.74859 -388.74859 -0.00010318337 -0.00014502722 -8.4615977e-05 -7.9906926e-05 -388.74859 0 991418 -388.74859 -388.74859 -0.00016855816 -0.00019246634 -0.00021410964 -9.9098504e-05 -388.74859 0 Loop time of 0.523877 on 1 procs for 532 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 = -388.737338607 -388.748590382 -388.748590382 Force two-norm initial, final = 1.17671 3.88156e-07 Force max component initial, final = 1.05665 2.55205e-07 Final line search alpha, max atom move = 1 2.55205e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43832 | 0.43832 | 0.43832 | 0.0 | 83.67 Neigh | 0.028656 | 0.028656 | 0.028656 | 0.0 | 5.47 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.04172 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991418 -388.7574 -388.7574 8.5003981 27.203506 21.791935 -23.494247 -388.7574 0 991500 -388.75743 -388.75743 -0.1787112 -0.13764394 0.36935008 -0.76783974 -388.75743 0 991600 -388.75743 -388.75743 0.05212481 0.12097575 0.067396635 -0.031997958 -388.75743 0 991700 -388.75743 -388.75743 0.031499978 0.02677717 0.03208023 0.035642534 -388.75743 0 991783 -388.75743 -388.75743 5.8370442e-05 -0.00065078536 0.0019608857 -0.001134989 -388.75743 0 Loop time of 0.449505 on 1 procs for 365 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757399383 -388.757430986 -388.757430986 Force two-norm initial, final = 0.0530247 1.50972e-05 Force max component initial, final = 0.0324242 4.28474e-06 Final line search alpha, max atom move = 1 4.28474e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40758 | 0.40758 | 0.40758 | 0.0 | 90.67 Neigh | 0.0065053 | 0.0065053 | 0.0065053 | 0.0 | 1.45 Comm | 0.0084507 | 0.0084507 | 0.0084507 | 0.0 | 1.88 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.08 Other | | 0.02656 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 991783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991783 -388.66525 -388.66525 473.17859 394.85604 187.13019 837.54953 -388.66525 0 991800 -388.67562 -388.67562 -42.972616 125.23304 -74.727328 -179.42356 -388.67562 0 991900 -388.67897 -388.67897 -21.638849 -11.499358 -45.706801 -7.7103898 -388.67897 0 992000 -388.6791 -388.6791 -2.6580643 -2.1594421 -2.7019826 -3.1127682 -388.6791 0 992100 -388.6791 -388.6791 -0.30674984 -0.60117498 0.093083332 -0.41215787 -388.6791 0 992200 -388.6791 -388.6791 0.075753571 0.076595506 -0.28821278 0.43887798 -388.6791 0 992300 -388.6791 -388.6791 -0.11804598 -0.24932964 0.059039812 -0.1638481 -388.6791 0 992400 -388.6791 -388.6791 -0.0060027567 -0.0065645647 -0.0051450908 -0.0062986145 -388.6791 0 992500 -388.6791 -388.6791 -1.4726748e-06 -7.3923649e-06 1.0712802e-05 -7.7384612e-06 -388.6791 0 992583 -388.6791 -388.6791 -1.0645971e-07 2.2512032e-06 1.4038588e-06 -3.9744411e-06 -388.6791 0 Loop time of 0.703378 on 1 procs for 800 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 = -388.665251067 -388.679103125 -388.679103125 Force two-norm initial, final = 1.16746 5.75714e-09 Force max component initial, final = 0.998274 4.73679e-09 Final line search alpha, max atom move = 1 4.73679e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49929 | 0.49929 | 0.49929 | 0.0 | 70.98 Neigh | 0.10822 | 0.10822 | 0.10822 | 0.0 | 15.39 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 2.90 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.10 Other | | 0.07458 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 157 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992583 -388.6163 -388.6163 402.7526 396.3005 203.88386 608.07343 -388.6163 0 992600 -388.62505 -388.62505 -34.276291 -25.039937 -18.707107 -59.08183 -388.62505 0 992700 -388.6321 -388.6321 -125.42456 -98.471734 -113.29219 -164.50975 -388.6321 0 992800 -388.63242 -388.63242 -62.235882 -69.186043 -53.484879 -64.036722 -388.63242 0 992900 -388.63245 -388.63245 1.2504556 -0.55969054 0.027297867 4.2837593 -388.63245 0 993000 -388.63245 -388.63245 -0.00024241755 -0.0015791174 -0.0030004176 0.0038522824 -388.63245 0 993100 -388.63245 -388.63245 0.00075222589 0.00017288829 0.0016906295 0.00039315989 -388.63245 0 993200 -388.63245 -388.63245 0.0002064964 0.00019631194 0.00025886977 0.00016430749 -388.63245 0 993300 -388.63245 -388.63245 4.2164244e-05 4.6920363e-05 3.7172308e-05 4.2400061e-05 -388.63245 0 993400 -388.63245 -388.63245 -2.3660962e-09 -1.3557012e-09 -7.811937e-09 2.0693496e-09 -388.63245 0 993417 -388.63245 -388.63245 9.2574023e-09 2.7589936e-08 -6.0356398e-09 6.2179109e-09 -388.63245 0 Loop time of 0.988683 on 1 procs for 834 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 = -388.616300013 -388.632449158 -388.632449158 Force two-norm initial, final = 0.93171 4.11961e-11 Force max component initial, final = 0.725659 3.2986e-11 Final line search alpha, max atom move = 1 3.2986e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79526 | 0.79526 | 0.79526 | 0.0 | 80.44 Neigh | 0.071649 | 0.071649 | 0.071649 | 0.0 | 7.25 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 2.17 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.08 Other | | 0.09939 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 181 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993417 -388.59964 -388.59964 327.03112 360.11202 115.83049 505.15083 -388.59964 0 993500 -388.61285 -388.61285 22.109388 -1.3679875 17.692379 50.003773 -388.61285 0 993600 -388.61425 -388.61425 -0.58493756 4.120702 -4.3140036 -1.5615111 -388.61425 0 993700 -388.61427 -388.61427 -0.57034131 -0.52606988 -0.62030467 -0.56464938 -388.61427 0 993800 -388.61427 -388.61427 -0.082942862 0.47916172 0.51532506 -1.2433154 -388.61427 0 993900 -388.61427 -388.61427 -0.15955908 -0.17545369 -0.26649881 -0.036724734 -388.61427 0 994000 -388.61427 -388.61427 -5.5540564e-05 -0.0006383222 0.0082667226 -0.0077950221 -388.61427 0 994100 -388.61427 -388.61427 9.4868617e-05 0.00021632435 9.4878371e-06 5.8793664e-05 -388.61427 0 994200 -388.61427 -388.61427 -3.9037358e-06 -2.0871195e-06 -9.1917504e-06 -4.3233755e-07 -388.61427 0 994270 -388.61427 -388.61427 -8.4544913e-09 -1.1679777e-08 -3.3308317e-09 -1.0352866e-08 -388.61427 0 Loop time of 0.821717 on 1 procs for 853 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 = -388.599640104 -388.61427093 -388.61427093 Force two-norm initial, final = 0.778019 1.98791e-11 Force max component initial, final = 0.603861 1.3987e-11 Final line search alpha, max atom move = 1 1.3987e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5711 | 0.5711 | 0.5711 | 0.0 | 69.50 Neigh | 0.11522 | 0.11522 | 0.11522 | 0.0 | 14.02 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 4.99 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.11 Other | | 0.09334 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 149 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994270 -388.61382 -388.61382 486.50392 538.34771 169.51058 751.65346 -388.61382 0 994300 -388.6267 -388.6267 -231.9519 -118.44536 -291.39876 -286.01157 -388.6267 0 994400 -388.63222 -388.63222 35.161572 56.382978 83.421487 -34.31975 -388.63222 0 994500 -388.63256 -388.63256 -1.3014328 1.7333413 2.6597061 -8.297346 -388.63256 0 994600 -388.63256 -388.63256 1.1460012 0.12718771 2.4057313 0.90508453 -388.63256 0 994700 -388.63256 -388.63256 -0.22758305 0.2399637 -0.6663148 -0.25639806 -388.63256 0 994800 -388.63256 -388.63256 -0.33831925 -0.12554749 -0.39977473 -0.48963552 -388.63256 0 994900 -388.63256 -388.63256 -0.022015501 -0.0060909314 0.0043352056 -0.064290777 -388.63256 0 995000 -388.63256 -388.63256 -0.17515521 -0.1661668 -0.18573898 -0.17355984 -388.63256 0 995086 -388.63256 -388.63256 0.0031654555 0.00226001 0.0032624875 0.0039738691 -388.63256 0 Loop time of 0.891941 on 1 procs for 816 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 = -388.613821863 -388.632562429 -388.632562429 Force two-norm initial, final = 1.14083 6.78989e-06 Force max component initial, final = 0.900221 4.76033e-06 Final line search alpha, max atom move = 1 4.76033e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65181 | 0.65181 | 0.65181 | 0.0 | 73.08 Neigh | 0.10349 | 0.10349 | 0.10349 | 0.0 | 11.60 Comm | 0.051536 | 0.051536 | 0.051536 | 0.0 | 5.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.08415 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 145 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995086 -388.65282 -388.65282 189.7182 219.63778 63.91879 285.59805 -388.65282 0 995100 -388.65384 -388.65384 -15.892661 7.6043632 -4.4324824 -50.849864 -388.65384 0 995200 -388.65435 -388.65435 12.482735 15.953275 16.292251 5.2026802 -388.65435 0 995300 -388.65438 -388.65438 0.45280612 1.3018743 -0.22787166 0.28441569 -388.65438 0 995400 -388.65439 -388.65439 1.3031115 1.162842 1.7156807 1.0308117 -388.65439 0 995500 -388.65439 -388.65439 -0.026992937 -0.010335786 -0.15135433 0.080711301 -388.65439 0 995600 -388.65439 -388.65439 0.0053844298 0.0011757122 0.01840286 -0.0034252825 -388.65439 0 995700 -388.65439 -388.65439 0.00013222194 0.00086995757 -0.0002297181 -0.00024357365 -388.65439 0 995800 -388.65439 -388.65439 8.9360721e-05 0.00010000447 8.7367882e-05 8.0709817e-05 -388.65439 0 995900 -388.65439 -388.65439 1.5709814e-08 9.0692543e-10 1.1327857e-07 -6.705605e-08 -388.65439 0 995957 -388.65439 -388.65439 8.1852424e-10 1.38215e-08 4.644468e-09 -1.6010395e-08 -388.65439 0 Loop time of 0.958357 on 1 procs for 871 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 = -388.652820963 -388.654386209 -388.654386209 Force two-norm initial, final = 0.445998 4.29302e-11 Force max component initial, final = 0.34271 1.92142e-11 Final line search alpha, max atom move = 1 1.92142e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75869 | 0.75869 | 0.75869 | 0.0 | 79.17 Neigh | 0.097238 | 0.097238 | 0.097238 | 0.0 | 10.15 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 3.95 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.06352 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 110 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 : 995957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995957 -388.66713 -388.66713 111.88304 132.01081 38.495294 165.143 -388.66713 0 996000 -388.66757 -388.66757 -1.0478292 -6.8437219 0.29723256 3.4030016 -388.66757 0 996100 -388.6676 -388.6676 -0.83719467 -1.2416018 -1.095949 -0.17403323 -388.6676 0 996200 -388.6676 -388.6676 -0.75381534 -0.85951155 -0.90098358 -0.50095087 -388.6676 0 996300 -388.6676 -388.6676 -0.38065301 -0.33204762 -0.5492926 -0.26061882 -388.6676 0 996400 -388.6676 -388.6676 0.069866266 -0.067308055 0.2693712 0.0075356523 -388.6676 0 996500 -388.6676 -388.6676 0.0027869194 0.0025989007 0.0030726873 0.0026891701 -388.6676 0 996600 -388.6676 -388.6676 -0.0069440827 -0.0030860336 -0.01126811 -0.0064781044 -388.6676 0 996700 -388.6676 -388.6676 -2.2841739e-05 0.00030105565 0.00026437528 -0.00063395615 -388.6676 0 996728 -388.6676 -388.6676 -4.5936551e-06 -1.8344285e-05 1.0512628e-05 -5.9493084e-06 -388.6676 0 Loop time of 0.511638 on 1 procs for 771 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 = -388.667131842 -388.667604015 -388.667604015 Force two-norm initial, final = 0.261782 2.85165e-08 Force max component initial, final = 0.198261 2.20265e-08 Final line search alpha, max atom move = 1 2.20265e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4221 | 0.4221 | 0.4221 | 0.0 | 82.50 Neigh | 0.018853 | 0.018853 | 0.018853 | 0.0 | 3.68 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.35 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.14 Other | | 0.05269 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 996728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996728 -388.66918 -388.66918 14.407392 17.019739 5.0356374 21.166798 -388.66918 0 996800 -388.66919 -388.66919 0.679258 0.59398433 0.6847342 0.75905546 -388.66919 0 996900 -388.66919 -388.66919 -0.034152955 -0.092240693 0.030622433 -0.040840605 -388.66919 0 997000 -388.66919 -388.66919 -0.00016968687 -0.0011614646 0.00061959597 3.2808027e-05 -388.66919 0 997034 -388.66919 -388.66919 -0.00025458838 -0.00050419466 -0.00091392802 0.00065435755 -388.66919 0 Loop time of 0.189078 on 1 procs for 306 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 = -388.669180965 -388.669188541 -388.669188541 Force two-norm initial, final = 0.0336504 1.50111e-06 Force max component initial, final = 0.0254181 1.09753e-06 Final line search alpha, max atom move = 1 1.09753e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1607 | 0.1607 | 0.1607 | 0.0 | 84.99 Neigh | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.93 Comm | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 3.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.14 Other | | 0.02021 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 997034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997034 -388.65845 -388.65845 -85.514184 -102.709 -29.270634 -124.56292 -388.65845 0 997100 -388.65872 -388.65872 -2.3366078 4.5082457 -5.5448691 -5.9731999 -388.65872 0 997200 -388.65873 -388.65873 0.13370854 0.036405163 0.13749459 0.22722586 -388.65873 0 997300 -388.65873 -388.65873 0.040674833 0.03913941 0.040636705 0.042248384 -388.65873 0 997400 -388.65873 -388.65873 -0.024313399 -0.026465617 -0.019043706 -0.027430876 -388.65873 0 997500 -388.65873 -388.65873 -1.6858838e-05 -1.8463409e-05 -1.7220607e-05 -1.4892498e-05 -388.65873 0 997523 -388.65873 -388.65873 2.8556784e-06 2.0905956e-06 1.4048914e-05 -7.5724749e-06 -388.65873 0 Loop time of 0.398852 on 1 procs for 489 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 = -388.658449951 -388.658728788 -388.658728788 Force two-norm initial, final = 0.19981 2.20561e-08 Force max component initial, final = 0.149586 1.68673e-08 Final line search alpha, max atom move = 1 1.68673e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34008 | 0.34008 | 0.34008 | 0.0 | 85.27 Neigh | 0.014101 | 0.014101 | 0.014101 | 0.0 | 3.54 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 2.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.12 Other | | 0.03308 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 997523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997523 -388.6376 -388.6376 -163.77738 -195.27429 -55.341473 -240.71638 -388.6376 0 997600 -388.6387 -388.6387 7.9556511 17.046123 27.466959 -20.646128 -388.6387 0 997700 -388.63874 -388.63874 0.07711569 -0.64885969 0.54979943 0.33040732 -388.63874 0 997800 -388.63874 -388.63874 -0.58939991 0.37775081 -1.9631524 -0.1827981 -388.63874 0 997900 -388.63874 -388.63874 0.3780821 0.49594731 0.30642071 0.33187829 -388.63874 0 998000 -388.63874 -388.63874 -0.013423619 0.021896651 -0.032656953 -0.029510554 -388.63874 0 998100 -388.63874 -388.63874 0.00055077112 0.00055209149 0.00035126177 0.0007489601 -388.63874 0 998200 -388.63874 -388.63874 -6.4012159e-07 1.0668797e-06 6.6876574e-07 -3.6560103e-06 -388.63874 0 998300 -388.63874 -388.63874 4.7876094e-07 3.4613369e-07 4.6883952e-07 6.2130961e-07 -388.63874 0 998400 -388.63874 -388.63874 -5.500253e-09 -1.4397237e-08 4.7744629e-09 -6.8779846e-09 -388.63874 0 998500 -388.63874 -388.63874 -1.4265671e-08 -2.1522092e-08 -7.7919148e-09 -1.3483008e-08 -388.63874 0 998581 -388.63874 -388.63874 -6.4208697e-09 -4.7733658e-09 -3.603419e-09 -1.0885824e-08 -388.63874 0 Loop time of 0.953267 on 1 procs for 1058 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 = -388.637603411 -388.638744457 -388.638744457 Force two-norm initial, final = 0.383499 1.49939e-11 Force max component initial, final = 0.289015 1.30687e-11 Final line search alpha, max atom move = 1 1.30687e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79607 | 0.79607 | 0.79607 | 0.0 | 83.51 Neigh | 0.032495 | 0.032495 | 0.032495 | 0.0 | 3.41 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.48 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.11 Other | | 0.09988 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 998581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998581 -388.61142 -388.61142 -271.98793 -367.6597 -73.106894 -375.19721 -388.61142 0 998600 -388.6139 -388.6139 -26.46771 -21.269016 -37.498229 -20.635886 -388.6139 0 998700 -388.61522 -388.61522 17.63926 12.72445 26.410895 13.782437 -388.61522 0 998800 -388.61529 -388.61529 0.73483931 3.5087981 -0.31282691 -0.99145325 -388.61529 0 998900 -388.61529 -388.61529 2.539901 3.4619912 0.73494314 3.4227686 -388.61529 0 999000 -388.61529 -388.61529 0.71886391 1.0887699 0.90058142 0.16724044 -388.61529 0 999100 -388.61529 -388.61529 -0.25416768 -0.26207219 -0.29667916 -0.20375169 -388.61529 0 999200 -388.61529 -388.61529 -0.0067159603 -0.0099110805 -0.0061408559 -0.0040959444 -388.61529 0 999277 -388.61529 -388.61529 0.00025654908 0.00026620417 0.00034985561 0.00015358746 -388.61529 0 Loop time of 0.989103 on 1 procs for 696 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 = -388.611424292 -388.615294313 -388.615294313 Force two-norm initial, final = 0.644742 5.65971e-07 Force max component initial, final = 0.450289 4.19436e-07 Final line search alpha, max atom move = 1 4.19436e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77011 | 0.77011 | 0.77011 | 0.0 | 77.86 Neigh | 0.05522 | 0.05522 | 0.05522 | 0.0 | 5.58 Comm | 0.041573 | 0.041573 | 0.041573 | 0.0 | 4.20 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.07 Other | | 0.1214 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999277 -388.59823 -388.59823 -426.3813 -502.40415 -183.606 -593.13375 -388.59823 0 999300 -388.60672 -388.60672 -90.233824 161.38323 -358.1608 -73.9239 -388.60672 0 999400 -388.62337 -388.62337 117.25788 119.54959 78.04148 154.18257 -388.62337 0 999500 -388.62402 -388.62402 20.479573 31.113103 43.175407 -12.849791 -388.62402 0 999600 -388.62431 -388.62431 -0.75437356 -1.0392521 -1.661103 0.43723439 -388.62431 0 999700 -388.62432 -388.62432 -0.1426256 -0.96320007 1.0113399 -0.47601664 -388.62432 0 999800 -388.62432 -388.62432 -0.0015125668 0.026974678 -0.071789543 0.040277164 -388.62432 0 999900 -388.62432 -388.62432 -0.00034060735 -0.0015970628 -0.00037966591 0.00095490665 -388.62432 0 999905 -388.62432 -388.62432 7.8426674e-05 7.097181e-06 0.0003143471 -8.6164263e-05 -388.62432 0 Loop time of 0.941154 on 1 procs for 628 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 = -388.59823204 -388.624317656 -388.624317656 Force two-norm initial, final = 0.970739 8.21729e-07 Force max component initial, final = 0.711182 3.75661e-07 Final line search alpha, max atom move = 1 3.75661e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71454 | 0.71454 | 0.71454 | 0.0 | 75.92 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 11.30 Comm | 0.047599 | 0.047599 | 0.047599 | 0.0 | 5.06 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.07 Other | | 0.07187 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 196 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999905 -388.65482 -388.65482 -407.58132 -369.71111 -132.63718 -720.39567 -388.65482 0 1000000 -388.66775 -388.66775 -25.7702 -51.740746 -16.228371 -9.3414829 -388.66775 0 1000100 -388.66793 -388.66793 -1.5027284 0.60906912 -1.0659724 -4.0512818 -388.66793 0 1000200 -388.66793 -388.66793 0.28233816 -0.37426005 0.72728899 0.49398553 -388.66793 0 1000300 -388.66794 -388.66794 -0.37905441 -0.92314698 0.10096157 -0.31497781 -388.66794 0 1000400 -388.66794 -388.66794 -0.087412201 -0.18753837 -0.023709137 -0.0509891 -388.66794 0 1000500 -388.66794 -388.66794 -0.0084389575 -0.0016032965 -0.014073927 -0.0096396487 -388.66794 0 1000598 -388.66794 -388.66794 -0.0085519982 -0.020292461 -0.00039533916 -0.0049681949 -388.66794 0 Loop time of 0.883418 on 1 procs for 693 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 = -388.654820189 -388.667936334 -388.667936334 Force two-norm initial, final = 1.00394 2.50319e-05 Force max component initial, final = 0.861147 2.42299e-05 Final line search alpha, max atom move = 1 2.42299e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68052 | 0.68052 | 0.68052 | 0.0 | 77.03 Neigh | 0.10965 | 0.10965 | 0.10965 | 0.0 | 12.41 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 1.86 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.08 Other | | 0.07606 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1000598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000598 -388.72232 -388.72232 -488.76296 -410.73786 -227.25435 -828.29665 -388.72232 0 1000600 -388.7228 -388.7228 -56.548093 -91.319621 -138.33644 60.011779 -388.7228 0 1000700 -388.73772 -388.73772 -22.040918 -11.199661 -33.010627 -21.912468 -388.73772 0 1000800 -388.73817 -388.73817 -1.2146425 -3.8358968 0.54022696 -0.34825776 -388.73817 0 1000900 -388.73818 -388.73818 0.8286871 0.54127528 0.94082835 1.0039577 -388.73818 0 1001000 -388.73818 -388.73818 0.026235502 0.02851402 0.019682235 0.030510249 -388.73818 0 1001100 -388.73818 -388.73818 -0.001271497 -0.0065785031 -0.00045158324 0.0032155954 -388.73818 0 1001200 -388.73818 -388.73818 0.00013484515 0.00015440676 0.00022243854 2.7690153e-05 -388.73818 0 1001205 -388.73818 -388.73818 -8.0252911e-09 -3.1739931e-05 4.4753927e-06 2.7240462e-05 -388.73818 0 Loop time of 0.722674 on 1 procs for 607 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 = -388.72231817 -388.73817757 -388.73817757 Force two-norm initial, final = 1.1656 1.06543e-07 Force max component initial, final = 0.989012 3.78466e-08 Final line search alpha, max atom move = 1 3.78466e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56119 | 0.56119 | 0.56119 | 0.0 | 77.65 Neigh | 0.050083 | 0.050083 | 0.050083 | 0.0 | 6.93 Comm | 0.037769 | 0.037769 | 0.037769 | 0.0 | 5.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.07291 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001205 -388.82049 -388.82049 -347.54796 -294.93961 -180.54942 -567.15484 -388.82049 0 1001300 -388.83081 -388.83081 -6.4018902 20.882803 -15.735557 -24.352917 -388.83081 0 1001400 -388.83108 -388.83108 -1.2116636 -1.4390462 -1.0348029 -1.1611416 -388.83108 0 1001500 -388.83109 -388.83109 -0.34398601 -1.2650829 0.17178782 0.06133705 -388.83109 0 1001600 -388.83109 -388.83109 -0.040315242 0.035891098 -0.19529306 0.038456231 -388.83109 0 1001700 -388.83109 -388.83109 0.0025537464 9.8561183e-05 0.0022120805 0.0053505975 -388.83109 0 1001800 -388.83109 -388.83109 9.7110416e-05 -0.00013480648 0.00082783197 -0.00040169425 -388.83109 0 1001900 -388.83109 -388.83109 -9.0581059e-05 -9.3919821e-05 -9.354482e-05 -8.4278537e-05 -388.83109 0 1001976 -388.83109 -388.83109 1.5026077e-05 1.505585e-05 1.5610667e-05 1.4411712e-05 -388.83109 0 Loop time of 1.0257 on 1 procs for 771 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.820492469 -388.831094051 -388.831094051 Force two-norm initial, final = 0.831996 3.10651e-08 Force max component initial, final = 0.676308 1.85991e-08 Final line search alpha, max atom move = 1 1.85991e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8162 | 0.8162 | 0.8162 | 0.0 | 79.57 Neigh | 0.079723 | 0.079723 | 0.079723 | 0.0 | 7.77 Comm | 0.034361 | 0.034361 | 0.034361 | 0.0 | 3.35 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.09438 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001976 -388.92768 -388.92768 -364.33084 -224.34975 -129.8658 -738.77697 -388.92768 0 1002000 -388.93914 -388.93914 -30.639441 -91.894648 -83.484742 83.461068 -388.93914 0 1002100 -388.94189 -388.94189 -20.841379 -16.970763 -2.9754023 -42.57797 -388.94189 0 1002200 -388.94206 -388.94206 -8.4138316 -6.1558412 0.89379351 -19.979447 -388.94206 0 1002300 -388.94213 -388.94213 -0.34909503 -0.30481898 -0.40679046 -0.33567566 -388.94213 0 1002400 -388.94213 -388.94213 -0.059445466 0.078339074 -0.14156771 -0.11510776 -388.94213 0 1002500 -388.94213 -388.94213 -0.1571462 0.070818459 -0.12938805 -0.412869 -388.94213 0 1002600 -388.94213 -388.94213 -0.041090272 -0.10210937 -0.090035655 0.068874211 -388.94213 0 1002700 -388.94213 -388.94213 -0.043605248 -0.038234866 -0.042179299 -0.05040158 -388.94213 0 1002800 -388.94213 -388.94213 0.0038533639 0.0033708917 -0.0057399041 0.013929104 -388.94213 0 1002900 -388.94213 -388.94213 0.0059867425 0.0066759105 0.0035175163 0.0077668008 -388.94213 0 1003000 -388.94213 -388.94213 0.0076674246 0.0087774458 0.0071955757 0.0070292523 -388.94213 0 1003100 -388.94213 -388.94213 -8.5251132e-08 -1.8648312e-06 1.8916696e-06 -2.8259176e-07 -388.94213 0 1003200 -388.94213 -388.94213 -8.8551382e-10 -9.0327086e-09 1.1287716e-08 -4.9115491e-09 -388.94213 0 1003223 -388.94213 -388.94213 -7.0725706e-09 -8.2275098e-09 2.1376263e-11 -1.3011578e-08 -388.94213 0 Loop time of 1.11673 on 1 procs for 1247 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 = -388.927681452 -388.942129637 -388.942129637 Force two-norm initial, final = 0.972622 2.4644e-11 Force max component initial, final = 0.880164 1.5506e-11 Final line search alpha, max atom move = 1 1.5506e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79008 | 0.79008 | 0.79008 | 0.0 | 70.75 Neigh | 0.14185 | 0.14185 | 0.14185 | 0.0 | 12.70 Comm | 0.051169 | 0.051169 | 0.051169 | 0.0 | 4.58 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.12 Other | | 0.132 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 214 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003223 -389.06055 -389.06055 -395.94556 -231.64445 -113.4178 -842.77443 -389.06055 0 1003300 -389.0723 -389.0723 -57.60303 -57.668325 -73.865297 -41.275467 -389.0723 0 1003400 -389.07256 -389.07256 -3.9154292 -1.4211616 -0.68654479 -9.6385812 -389.07256 0 1003500 -389.07256 -389.07256 -0.96656537 -0.93748187 -0.89542828 -1.066786 -389.07256 0 1003600 -389.07256 -389.07256 0.23565641 2.7722638 -0.59372632 -1.4715682 -389.07256 0 1003700 -389.07256 -389.07256 -0.93534885 -1.4997974 0.16425569 -1.4705049 -389.07256 0 1003800 -389.07256 -389.07256 -0.17078389 -0.29786606 0.073777995 -0.28826359 -389.07256 0 1003900 -389.07256 -389.07256 -0.076253311 -0.14174594 -0.011788163 -0.075225832 -389.07256 0 1004000 -389.07256 -389.07256 -0.10464256 -0.072254707 -0.19415952 -0.047513448 -389.07256 0 1004100 -389.07256 -389.07256 -0.010945246 -0.0069289473 -0.020813077 -0.0050937142 -389.07256 0 1004114 -389.07256 -389.07256 -0.010748155 -0.0096709129 -0.014434726 -0.0081388272 -389.07256 0 Loop time of 1.27433 on 1 procs for 891 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 = -389.060549713 -389.072564067 -389.072564067 Force two-norm initial, final = 1.09352 2.2979e-05 Force max component initial, final = 1.00291 1.71625e-05 Final line search alpha, max atom move = 1 1.71625e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 80.54 Neigh | 0.052392 | 0.052392 | 0.052392 | 0.0 | 4.11 Comm | 0.058332 | 0.058332 | 0.058332 | 0.0 | 4.58 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.07 Other | | 0.1361 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 128 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004114 -389.19881 -389.19881 -349.39285 -188.2607 -109.21949 -750.69836 -389.19881 0 1004200 -389.20813 -389.20813 16.279386 16.182503 26.82191 5.833745 -389.20813 0 1004300 -389.20825 -389.20825 -0.024627938 0.060750481 1.1910169 -1.3256511 -389.20825 0 1004400 -389.20826 -389.20826 0.24070639 0.24566114 0.12980856 0.34664947 -389.20826 0 1004500 -389.20826 -389.20826 -0.15391182 -0.079577949 -0.29973537 -0.082422159 -389.20826 0 1004600 -389.20826 -389.20826 0.00061216369 -0.0014414987 0.011994382 -0.0087163923 -389.20826 0 1004700 -389.20826 -389.20826 4.0211598e-05 0.00012176619 9.6741219e-05 -9.7872613e-05 -389.20826 0 1004800 -389.20826 -389.20826 8.115942e-05 6.9177808e-05 0.00011250562 6.1794829e-05 -389.20826 0 1004900 -389.20826 -389.20826 3.4792467e-07 1.8802985e-07 5.2025973e-08 8.037182e-07 -389.20826 0 1005000 -389.20826 -389.20826 -8.2337979e-08 -5.3305102e-08 -7.9389602e-08 -1.1431923e-07 -389.20826 0 1005047 -389.20826 -389.20826 1.7357132e-09 1.1596808e-09 -3.9217698e-09 7.9692285e-09 -389.20826 0 Loop time of 1.0323 on 1 procs for 933 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 = -389.198814612 -389.208256764 -389.208256764 Force two-norm initial, final = 0.978829 1.15147e-11 Force max component initial, final = 0.892604 9.47683e-12 Final line search alpha, max atom move = 1 9.47683e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82066 | 0.82066 | 0.82066 | 0.0 | 79.50 Neigh | 0.041006 | 0.041006 | 0.041006 | 0.0 | 3.97 Comm | 0.024819 | 0.024819 | 0.024819 | 0.0 | 2.40 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.10 Other | | 0.1446 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 76 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 : 1005047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005047 -389.33292 -389.33292 -244.8132 -65.251692 -46.736095 -622.45181 -389.33292 0 1005100 -389.33963 -389.33963 21.282767 -56.32963 160.26215 -40.084219 -389.33963 0 1005200 -389.33988 -389.33988 -6.6330153 -3.3407438 -9.022628 -7.5356743 -389.33988 0 1005300 -389.33989 -389.33989 0.57288955 2.092088 -0.3329504 -0.040468996 -389.33989 0 1005400 -389.33989 -389.33989 4.6198007 6.8898117 2.254088 4.7155023 -389.33989 0 1005500 -389.33989 -389.33989 0.014764369 -0.0035284956 0.041489365 0.0063322386 -389.33989 0 1005600 -389.33989 -389.33989 0.00085976215 0.0013143364 0.00075263706 0.00051231296 -389.33989 0 1005700 -389.33989 -389.33989 7.9479977e-07 3.309228e-06 -3.4601398e-07 -5.7881472e-07 -389.33989 0 1005800 -389.33989 -389.33989 1.9649696e-07 3.4426016e-07 4.0022305e-08 2.0520841e-07 -389.33989 0 1005900 -389.33989 -389.33989 3.2047874e-09 -5.2421996e-08 3.3894746e-08 2.8141612e-08 -389.33989 0 1005961 -389.33989 -389.33989 2.3974345e-09 5.5847414e-09 4.5460406e-09 -2.9384786e-09 -389.33989 0 Loop time of 1.14419 on 1 procs for 914 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 = -389.332917578 -389.339893333 -389.339893333 Force two-norm initial, final = 0.795217 1.0638e-11 Force max component initial, final = 0.739643 6.6317e-12 Final line search alpha, max atom move = 1 6.6317e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92328 | 0.92328 | 0.92328 | 0.0 | 80.69 Neigh | 0.057729 | 0.057729 | 0.057729 | 0.0 | 5.05 Comm | 0.050325 | 0.050325 | 0.050325 | 0.0 | 4.40 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.09 Other | | 0.1117 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 132 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005961 -389.45169 -389.45169 -124.83395 67.039583 5.2239514 -446.7654 -389.45169 0 1006000 -389.45579 -389.45579 -8.2180313 1.805049 -2.8822615 -23.576881 -389.45579 0 1006100 -389.45603 -389.45603 0.63875752 -0.38920472 1.4638827 0.84159456 -389.45603 0 1006200 -389.45603 -389.45603 -0.81433057 -0.95846389 -0.95584834 -0.52867948 -389.45603 0 1006300 -389.45603 -389.45603 0.00073634824 0.00073234446 0.00088991163 0.00058678864 -389.45603 0 1006400 -389.45603 -389.45603 -1.0120501e-07 2.5770608e-06 2.1906708e-06 -5.0713466e-06 -389.45603 0 1006500 -389.45603 -389.45603 1.0664467e-08 2.5662269e-07 -3.3287836e-07 1.0824908e-07 -389.45603 0 1006526 -389.45603 -389.45603 1.2203923e-08 8.2357901e-09 1.4497575e-08 1.3878403e-08 -389.45603 0 Loop time of 0.538475 on 1 procs for 565 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 = -389.451692078 -389.456028917 -389.456028917 Force two-norm initial, final = 0.580974 2.96035e-11 Force max component initial, final = 0.530644 1.72149e-11 Final line search alpha, max atom move = 1 1.72149e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41779 | 0.41779 | 0.41779 | 0.0 | 77.59 Neigh | 0.052789 | 0.052789 | 0.052789 | 0.0 | 9.80 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 2.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.05381 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 80 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 : 1006526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006526 -389.54418 -389.54418 -79.546829 101.09551 36.474263 -376.21027 -389.54418 0 1006600 -389.54647 -389.54647 0.97039247 12.821738 -10.470214 0.5596527 -389.54647 0 1006700 -389.54649 -389.54649 -0.78725022 -0.94826223 -1.9659542 0.55246574 -389.54649 0 1006800 -389.54649 -389.54649 -0.92092631 -0.92421399 -1.7467408 -0.091824111 -389.54649 0 1006900 -389.54649 -389.54649 -4.9797023 -4.5676536 -3.9579561 -6.4134971 -389.54649 0 1007000 -389.54649 -389.54649 -0.0069115848 -0.0037973252 -0.0056491806 -0.011288249 -389.54649 0 1007100 -389.54649 -389.54649 -0.03253486 -0.013835822 -0.060474055 -0.023294702 -389.54649 0 1007176 -389.54649 -389.54649 -0.0011923414 0.00038332712 -0.0020549516 -0.0019053998 -389.54649 0 Loop time of 0.546298 on 1 procs for 650 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 = -389.544179218 -389.546493946 -389.546493946 Force two-norm initial, final = 0.492318 4.62579e-06 Force max component initial, final = 0.446728 2.43984e-06 Final line search alpha, max atom move = 1 2.43984e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44429 | 0.44429 | 0.44429 | 0.0 | 81.33 Neigh | 0.022529 | 0.022529 | 0.022529 | 0.0 | 4.12 Comm | 0.015466 | 0.015466 | 0.015466 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.12 Other | | 0.06325 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1007176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007176 -389.60364 -389.60364 -96.098354 19.068088 45.1099 -352.47305 -389.60364 0 1007200 -389.60482 -389.60482 12.785675 31.08022 -3.319093 10.595897 -389.60482 0 1007300 -389.60497 -389.60497 -3.7658596 -3.3664529 -5.1031171 -2.8280089 -389.60497 0 1007400 -389.60499 -389.60499 -0.38544565 -0.84980469 -0.18631491 -0.12021734 -389.60499 0 1007500 -389.60499 -389.60499 -0.31872792 -0.68943092 -0.73532364 0.46857081 -389.60499 0 1007600 -389.60499 -389.60499 0.041050879 -0.11754251 0.19778144 0.042913698 -389.60499 0 1007700 -389.60499 -389.60499 0.00099187285 0.0020051755 -0.00203324 0.003003683 -389.60499 0 1007800 -389.60499 -389.60499 0.00017611141 0.00021555265 0.0001558463 0.00015693528 -389.60499 0 1007900 -389.60499 -389.60499 5.7045174e-07 2.2494303e-05 -4.0709262e-05 1.9926314e-05 -389.60499 0 1008000 -389.60499 -389.60499 -1.3860482e-07 -9.8916498e-08 -1.3975064e-07 -1.7714733e-07 -389.60499 0 1008035 -389.60499 -389.60499 3.8872754e-09 -1.033441e-08 2.0066665e-09 1.9989569e-08 -389.60499 0 Loop time of 0.570297 on 1 procs for 859 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 = -389.603643564 -389.604993244 -389.604993244 Force two-norm initial, final = 0.435061 2.99182e-11 Force max component initial, final = 0.418496 2.37402e-11 Final line search alpha, max atom move = 1 2.37402e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47677 | 0.47677 | 0.47677 | 0.0 | 83.60 Neigh | 0.018664 | 0.018664 | 0.018664 | 0.0 | 3.27 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 3.20 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.13 Other | | 0.05569 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1008035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008035 -389.63287 -389.63287 -26.905657 -16.870122 62.517276 -126.36412 -389.63287 0 1008100 -389.63301 -389.63301 1.172602 2.9226028 -0.24076595 0.83596923 -389.63301 0 1008200 -389.63302 -389.63302 1.8128032 1.7183279 3.5518845 0.16819722 -389.63302 0 1008300 -389.63302 -389.63302 1.152923 0.56972337 2.7487749 0.14027076 -389.63302 0 1008400 -389.63302 -389.63302 -2.6105967 -3.3578359 -5.536195 1.0622409 -389.63302 0 1008500 -389.63302 -389.63302 -0.24861302 -0.080843443 -0.20193221 -0.46306339 -389.63302 0 1008600 -389.63302 -389.63302 -0.29329713 -0.43704219 -0.18591289 -0.25693633 -389.63302 0 1008700 -389.63302 -389.63302 -0.10297463 -0.12303554 -0.067891906 -0.11799643 -389.63302 0 1008800 -389.63302 -389.63302 0.0006661492 0.00091716023 9.2096171e-06 0.0010720778 -389.63302 0 1008900 -389.63302 -389.63302 7.993489e-05 -0.0003989645 0.00024254279 0.00039622638 -389.63302 0 1009000 -389.63302 -389.63302 2.784751e-07 9.5184861e-07 -1.9816402e-06 1.8652169e-06 -389.63302 0 1009089 -389.63302 -389.63302 -4.3993794e-08 3.0272174e-07 -1.6073793e-07 -2.739652e-07 -389.63302 0 Loop time of 1.09258 on 1 procs for 1054 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 = -389.632870043 -389.63302014 -389.63302014 Force two-norm initial, final = 0.171474 5.52391e-10 Force max component initial, final = 0.150013 3.59358e-10 Final line search alpha, max atom move = 1 3.59358e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90488 | 0.90488 | 0.90488 | 0.0 | 82.82 Neigh | 0.012166 | 0.012166 | 0.012166 | 0.0 | 1.11 Comm | 0.052353 | 0.052353 | 0.052353 | 0.0 | 4.79 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.10 Other | | 0.1219 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 1009089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009089 -389.63614 -389.63614 2.9161921 -46.843112 65.839833 -10.248145 -389.63614 0 1009100 -389.63615 -389.63615 0.83377159 0.39359847 0.72712863 1.3805877 -389.63615 0 1009200 -389.63615 -389.63615 -0.0065457462 -0.0079117316 -0.0060149163 -0.0057105907 -389.63615 0 1009300 -389.63615 -389.63615 -3.3450782e-06 -5.176455e-05 -3.9251599e-07 4.2121831e-05 -389.63615 0 1009400 -389.63615 -389.63615 -1.3128048e-06 -1.1538998e-06 -1.4947226e-06 -1.289792e-06 -389.63615 0 1009476 -389.63615 -389.63615 -1.6021582e-08 -2.0046198e-08 -1.2721172e-08 -1.5297377e-08 -389.63615 0 Loop time of 0.2395 on 1 procs for 387 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636139337 -389.636145609 -389.636145609 Force two-norm initial, final = 0.0967073 3.47086e-11 Force max component initial, final = 0.0781583 2.37986e-11 Final line search alpha, max atom move = 1 2.37986e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20578 | 0.20578 | 0.20578 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077367 | 0.0077367 | 0.0077367 | 0.0 | 3.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.15 Other | | 0.02556 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor 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 : 1009476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009476 -389.61982 -389.61982 33.198807 -66.749621 76.737387 89.608656 -389.61982 0 1009500 -389.6199 -389.6199 -2.1985933 0.98565916 -5.4464964 -2.1349428 -389.6199 0 1009600 -389.61991 -389.61991 0.8733141 1.2168 1.0288339 0.37430848 -389.61991 0 1009700 -389.61991 -389.61991 0.057629106 0.11783859 -0.015385425 0.070434153 -389.61991 0 1009800 -389.61991 -389.61991 0.27069253 0.42558707 0.24251115 0.14397936 -389.61991 0 1009900 -389.61991 -389.61991 0.0019286198 0.00073352582 0.019438776 -0.014386443 -389.61991 0 1009943 -389.61991 -389.61991 -3.5289003e-05 0.00010248013 -0.00016604041 -4.2306735e-05 -389.61991 0 Loop time of 0.541791 on 1 procs for 467 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 = -389.619821101 -389.619909809 -389.619909809 Force two-norm initial, final = 0.163104 3.36815e-07 Force max component initial, final = 0.106374 1.971e-07 Final line search alpha, max atom move = 1 1.971e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47906 | 0.47906 | 0.47906 | 0.0 | 88.42 Neigh | 0.0039437 | 0.0039437 | 0.0039437 | 0.0 | 0.73 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 4.73 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.08 Other | | 0.03257 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1009943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009943 -389.59065 -389.59065 42.027826 -113.15894 70.647081 168.59534 -389.59065 0 1010000 -389.5909 -389.5909 6.5918882 3.7444527 9.9916492 6.0395627 -389.5909 0 1010100 -389.59091 -389.59091 -0.064611607 -0.19015608 -0.17956484 0.1758861 -389.59091 0 1010200 -389.59091 -389.59091 -0.27219235 -0.16648877 -0.087080545 -0.56300772 -389.59091 0 1010300 -389.59091 -389.59091 -0.089745814 -0.10990179 -0.19074839 0.031412732 -389.59091 0 1010400 -389.59091 -389.59091 0.0033741528 0.0084091745 0.0085767939 -0.0068635101 -389.59091 0 1010480 -389.59091 -389.59091 0.001249479 0.0028568824 0.00089681528 -5.2606139e-06 -389.59091 0 Loop time of 0.463545 on 1 procs for 537 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 = -389.590647567 -389.590907791 -389.590907791 Force two-norm initial, final = 0.259266 3.62197e-06 Force max component initial, final = 0.200148 3.39233e-06 Final line search alpha, max atom move = 1 3.39233e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39145 | 0.39145 | 0.39145 | 0.0 | 84.45 Neigh | 0.0083015 | 0.0083015 | 0.0083015 | 0.0 | 1.79 Comm | 0.011391 | 0.011391 | 0.011391 | 0.0 | 2.46 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.05182 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1010480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010480 -389.55499 -389.55499 14.036969 -191.85899 39.774947 194.19495 -389.55499 0 1010500 -389.55525 -389.55525 -44.81457 -78.111159 -35.717733 -20.614818 -389.55525 0 1010600 -389.5553 -389.5553 -0.37569229 -0.57717119 -0.01101981 -0.53888585 -389.5553 0 1010700 -389.5553 -389.5553 0.025282394 0.33203734 0.14728132 -0.40347147 -389.5553 0 1010800 -389.5553 -389.5553 -0.016158058 0.094443896 -0.088238506 -0.054679565 -389.5553 0 1010899 -389.5553 -389.5553 0.0019293625 -0.0034796837 0.028551007 -0.019283235 -389.5553 0 Loop time of 0.267097 on 1 procs for 419 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 = -389.554992887 -389.555304518 -389.555304518 Force two-norm initial, final = 0.330734 4.26615e-05 Force max component initial, final = 0.230551 3.3896e-05 Final line search alpha, max atom move = 1 3.3896e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22133 | 0.22133 | 0.22133 | 0.0 | 82.87 Neigh | 0.0079279 | 0.0079279 | 0.0079279 | 0.0 | 2.97 Comm | 0.0090513 | 0.0090513 | 0.0090513 | 0.0 | 3.39 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.15 Other | | 0.02831 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 23 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 : 1010899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010899 -389.51757 -389.51757 -49.300933 -241.61141 -18.713321 112.42193 -389.51757 0 1010900 -389.51762 -389.51762 81.761365 33.200951 94.987475 117.09567 -389.51762 0 1011000 -389.51775 -389.51775 -0.0042863013 0.060234976 -0.068890387 -0.0042034932 -389.51775 0 1011100 -389.51775 -389.51775 -0.042591484 0.15102763 -0.13993671 -0.13886538 -389.51775 0 1011200 -389.51775 -389.51775 -0.2092654 -0.22589742 -0.22354776 -0.178351 -389.51775 0 1011300 -389.51775 -389.51775 -0.026501131 -0.013546204 -0.2115892 0.14563201 -389.51775 0 1011348 -389.51775 -389.51775 -0.0030427095 -0.015487175 0.0095213353 -0.0031622884 -389.51775 0 Loop time of 0.368103 on 1 procs for 449 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 = -389.517571624 -389.517746615 -389.517746615 Force two-norm initial, final = 0.318613 2.55585e-05 Force max component initial, final = 0.28685 1.83914e-05 Final line search alpha, max atom move = 1 1.83914e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30628 | 0.30628 | 0.30628 | 0.0 | 83.20 Neigh | 0.01005 | 0.01005 | 0.01005 | 0.0 | 2.73 Comm | 0.0097656 | 0.0097656 | 0.0097656 | 0.0 | 2.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.11 Other | | 0.04153 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1011348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011348 -389.4813 -389.4813 -46.493231 -161.25211 -51.201497 72.973913 -389.4813 0 1011400 -389.4814 -389.4814 -1.0645086 -0.78336192 -1.9613604 -0.44880357 -389.4814 0 1011500 -389.4814 -389.4814 -1.1347067 -1.3434233 -0.33812606 -1.7225706 -389.4814 0 1011600 -389.4814 -389.4814 -0.48038467 -0.980609 -0.49981903 0.039274026 -389.4814 0 1011700 -389.4814 -389.4814 -0.20364674 0.97902722 -0.414734 -1.1752334 -389.4814 0 1011800 -389.4814 -389.4814 0.00087387874 -0.0014211536 0.0063580084 -0.0023152186 -389.4814 0 1011853 -389.4814 -389.4814 -1.2084474e-05 0.00027003843 0.00023626799 -0.00054255983 -389.4814 0 Loop time of 0.49539 on 1 procs for 505 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48130493 -389.481398433 -389.481398433 Force two-norm initial, final = 0.220646 9.18399e-07 Force max component initial, final = 0.191438 6.44e-07 Final line search alpha, max atom move = 1 6.44e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42873 | 0.42873 | 0.42873 | 0.0 | 86.54 Neigh | 0.006222 | 0.006222 | 0.006222 | 0.0 | 1.26 Comm | 0.010605 | 0.010605 | 0.010605 | 0.0 | 2.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.04921 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1011853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011853 -389.4505 -389.4505 46.204906 34.01446 -35.053041 139.6533 -389.4505 0 1011900 -389.45067 -389.45067 -12.265954 -14.022842 -22.050931 -0.72409009 -389.45067 0 1012000 -389.45068 -389.45068 2.0712671 0.7073531 3.0089162 2.4975321 -389.45068 0 1012100 -389.45069 -389.45069 1.6078802 1.2747835 1.7900206 1.7588364 -389.45069 0 1012200 -389.45069 -389.45069 0.87212143 0.54278247 1.130043 0.94353879 -389.45069 0 1012300 -389.45069 -389.45069 0.0023625603 0.028164559 0.0066620762 -0.027738955 -389.45069 0 1012400 -389.45069 -389.45069 0.0023920069 0.0023256895 0.0024008545 0.0024494768 -389.45069 0 1012500 -389.45069 -389.45069 0.00053627334 0.00050276875 0.00049124192 0.00061480937 -389.45069 0 1012600 -389.45069 -389.45069 1.370107e-07 -3.5425163e-07 -2.4189156e-07 1.0071753e-06 -389.45069 0 1012700 -389.45069 -389.45069 -8.3157193e-09 -2.1871682e-08 4.3932599e-09 -7.4687359e-09 -389.45069 0 1012714 -389.45069 -389.45069 -1.5667031e-09 -5.7934024e-10 -1.8307724e-09 -2.2899967e-09 -389.45069 0 Loop time of 1.01506 on 1 procs for 861 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 = -389.450495064 -389.450686099 -389.450686099 Force two-norm initial, final = 0.180032 6.26461e-12 Force max component initial, final = 0.165789 2.71836e-12 Final line search alpha, max atom move = 1 2.71836e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90217 | 0.90217 | 0.90217 | 0.0 | 88.88 Neigh | 0.0077024 | 0.0077024 | 0.0077024 | 0.0 | 0.76 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 3.03 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.09 Other | | 0.07326 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 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 : 1012714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012714 -389.42993 -389.42993 91.558732 152.97481 -28.228621 149.93 -389.42993 0 1012800 -389.43012 -389.43012 -2.4685764 -2.0685679 -2.9750341 -2.3621272 -389.43012 0 1012900 -389.43012 -389.43012 -0.6449302 -0.82409847 -0.37044527 -0.74024685 -389.43012 0 1013000 -389.43012 -389.43012 -0.027868787 -0.011073834 -0.035422829 -0.0371097 -389.43012 0 1013100 -389.43012 -389.43012 -0.015499944 0.0018995884 0.007846249 -0.05624567 -389.43012 0 1013200 -389.43012 -389.43012 -2.3456279e-05 0.00028471828 -0.00019530067 -0.00015978644 -389.43012 0 1013300 -389.43012 -389.43012 5.8968726e-06 0.00013294461 -0.00030089988 0.00018564589 -389.43012 0 1013400 -389.43012 -389.43012 -2.0326381e-08 -4.7366775e-07 4.0859599e-07 4.0926202e-09 -389.43012 0 1013455 -389.43012 -389.43012 1.0154815e-08 1.2971295e-07 -6.830907e-08 -3.0939435e-08 -389.43012 0 Loop time of 0.930933 on 1 procs for 741 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 = -389.429928442 -389.430119321 -389.430119321 Force two-norm initial, final = 0.258838 1.94616e-10 Force max component initial, final = 0.181618 1.53993e-10 Final line search alpha, max atom move = 1 1.53993e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74851 | 0.74851 | 0.74851 | 0.0 | 80.40 Neigh | 0.040515 | 0.040515 | 0.040515 | 0.0 | 4.35 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 1.72 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Other | | 0.1251 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1013455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013455 -389.41589 -389.41589 35.708816 21.287725 -27.751918 113.59064 -389.41589 0 1013500 -389.41595 -389.41595 0.7188331 0.69170346 0.6762178 0.78857806 -389.41595 0 1013600 -389.41596 -389.41596 -1.0901397 -0.45236509 -1.5388666 -1.2791874 -389.41596 0 1013700 -389.41596 -389.41596 -0.46270935 -0.672985 -0.56909974 -0.1460433 -389.41596 0 1013800 -389.41596 -389.41596 -0.41184635 -0.12257686 -0.34884467 -0.76411754 -389.41596 0 1013900 -389.41596 -389.41596 0.0011522263 0.010509686 -0.0062159599 -0.0008370469 -389.41596 0 1014000 -389.41596 -389.41596 7.9731707e-06 -4.5758072e-05 5.3219122e-05 1.6458462e-05 -389.41596 0 1014041 -389.41596 -389.41596 -2.7584688e-05 -3.9264485e-05 0.00016545327 -0.00020894285 -389.41596 0 Loop time of 0.792687 on 1 procs for 586 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 = -389.415887323 -389.415961426 -389.415961426 Force two-norm initial, final = 0.142105 3.24737e-07 Force max component initial, final = 0.134876 2.48078e-07 Final line search alpha, max atom move = 1 2.48078e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63982 | 0.63982 | 0.63982 | 0.0 | 80.72 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 3.01 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 1.69 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.115 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1014041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014041 -389.40256 -389.40256 35.349377 -4.0582639 -3.7017147 113.80811 -389.40256 0 1014100 -389.40263 -389.40263 4.8013593 2.1050756 8.449859 3.8491433 -389.40263 0 1014200 -389.40263 -389.40263 0.14631597 0.16684635 0.093293588 0.17880798 -389.40263 0 1014300 -389.40263 -389.40263 0.32013886 0.45673674 0.15649786 0.34718199 -389.40263 0 1014400 -389.40263 -389.40263 0.052161154 0.035680834 0.11513945 0.0056631823 -389.40263 0 1014487 -389.40263 -389.40263 -0.00025196046 -0.00012638427 -0.00032024319 -0.00030925391 -389.40263 0 Loop time of 0.523527 on 1 procs for 446 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 = -389.402562699 -389.4026306 -389.4026306 Force two-norm initial, final = 0.136077 1.09427e-06 Force max component initial, final = 0.135142 3.80314e-07 Final line search alpha, max atom move = 1 3.80314e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41341 | 0.41341 | 0.41341 | 0.0 | 78.97 Neigh | 0.011177 | 0.011177 | 0.011177 | 0.0 | 2.13 Comm | 0.047059 | 0.047059 | 0.047059 | 0.0 | 8.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.08 Other | | 0.05136 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1014487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014487 -389.39419 -389.39419 -19.957836 -145.26942 5.2318276 80.164087 -389.39419 0 1014500 -389.39423 -389.39423 -3.4111174 -1.8671382 -6.5894413 -1.7767726 -389.39423 0 1014600 -389.39425 -389.39425 -0.14216663 -0.019658163 -0.23380978 -0.17303195 -389.39425 0 1014700 -389.39425 -389.39425 -0.10586772 -0.030870959 -0.18881467 -0.097917527 -389.39425 0 1014800 -389.39425 -389.39425 -0.011640407 -0.003714375 -0.026584806 -0.0046220397 -389.39425 0 1014900 -389.39425 -389.39425 -0.0024552762 -0.0035355942 -0.0023291566 -0.0015010779 -389.39425 0 1014912 -389.39425 -389.39425 -5.5813706e-05 -0.00040184417 -0.00019819436 0.00043259741 -389.39425 0 Loop time of 0.275801 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394192154 -389.394245822 -389.394245822 Force two-norm initial, final = 0.197629 9.62396e-07 Force max component initial, final = 0.17251 5.13638e-07 Final line search alpha, max atom move = 1 5.13638e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23048 | 0.23048 | 0.23048 | 0.0 | 83.57 Neigh | 0.0050123 | 0.0050123 | 0.0050123 | 0.0 | 1.82 Comm | 0.0094512 | 0.0094512 | 0.0094512 | 0.0 | 3.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.15 Other | | 0.03033 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1014912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014912 -389.39597 -389.39597 -12.536421 -115.85355 6.9498789 71.294412 -389.39597 0 1015000 -389.39603 -389.39603 0.56507435 0.11085062 1.1528072 0.43156518 -389.39603 0 1015100 -389.39603 -389.39603 0.50145502 1.0607803 -0.061632861 0.50521767 -389.39603 0 1015200 -389.39603 -389.39603 0.31904612 0.32171916 0.41396519 0.22145402 -389.39603 0 1015300 -389.39603 -389.39603 -0.2316912 -0.22160141 -0.36379572 -0.10967647 -389.39603 0 1015400 -389.39603 -389.39603 -0.00048880208 -0.0022727832 -0.00068557863 0.0014919556 -389.39603 0 1015500 -389.39603 -389.39603 -7.4022535e-06 4.7617319e-05 3.4803982e-07 -7.017212e-05 -389.39603 0 1015600 -389.39603 -389.39603 2.4160777e-08 2.5090627e-08 -2.6603143e-08 7.3994846e-08 -389.39603 0 1015619 -389.39603 -389.39603 3.3688326e-08 3.3642747e-08 5.3545971e-08 1.3876259e-08 -389.39603 0 Loop time of 0.713817 on 1 procs for 707 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.395973437 -389.396033841 -389.396033841 Force two-norm initial, final = 0.163406 1.5417e-10 Force max component initial, final = 0.137576 6.35831e-11 Final line search alpha, max atom move = 0.5 3.17915e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6212 | 0.6212 | 0.6212 | 0.0 | 87.02 Neigh | 0.0040934 | 0.0040934 | 0.0040934 | 0.0 | 0.57 Comm | 0.03208 | 0.03208 | 0.03208 | 0.0 | 4.49 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.11 Other | | 0.05555 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1015619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015619 -389.40515 -389.40515 83.064887 94.682438 22.39312 132.1191 -389.40515 0 1015700 -389.40524 -389.40524 -8.3530975 -7.7420035 -10.148538 -7.1687511 -389.40524 0 1015800 -389.40524 -389.40524 -0.48879154 -0.814184 -0.34644655 -0.30574405 -389.40524 0 1015900 -389.40524 -389.40524 0.21902507 0.3492585 -0.2272303 0.53504702 -389.40524 0 1016000 -389.40524 -389.40524 0.022837668 0.52303871 -0.32856833 -0.12595737 -389.40524 0 1016100 -389.40524 -389.40524 0.0030304649 -0.037113594 0.03867115 0.0075338394 -389.40524 0 1016200 -389.40524 -389.40524 0.049254361 0.031609797 0.049266303 0.066886984 -389.40524 0 1016300 -389.40524 -389.40524 0.013409925 0.011780903 0.014470606 0.013978267 -389.40524 0 1016400 -389.40524 -389.40524 -0.00093679316 -0.0012380677 -0.00013316499 -0.0014391468 -389.40524 0 1016486 -389.40524 -389.40524 1.0758425e-07 3.3462423e-06 -5.8154033e-06 2.7919138e-06 -389.40524 0 Loop time of 0.788165 on 1 procs for 867 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 = -389.405151763 -389.405244473 -389.405244473 Force two-norm initial, final = 0.195755 2.03907e-08 Force max component initial, final = 0.15689 6.90692e-09 Final line search alpha, max atom move = 1 6.90692e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68288 | 0.68288 | 0.68288 | 0.0 | 86.64 Neigh | 0.01386 | 0.01386 | 0.01386 | 0.0 | 1.76 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 2.67 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.12 Other | | 0.06925 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1016486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016486 -389.4179 -389.4179 143.82103 209.78591 23.994782 197.6824 -389.4179 0 1016500 -389.41806 -389.41806 17.348913 49.61145 -7.0046954 9.4399854 -389.41806 0 1016600 -389.41813 -389.41813 -0.00089712232 0.31979836 -0.33696228 0.014472549 -389.41813 0 1016700 -389.41813 -389.41813 0.049424485 0.17039522 0.093729407 -0.11585117 -389.41813 0 1016800 -389.41813 -389.41813 0.11202074 0.11009859 0.11567141 0.11029221 -389.41813 0 1016900 -389.41813 -389.41813 0.0017312734 0.0021750146 -0.00025679961 0.0032756054 -389.41813 0 1017000 -389.41813 -389.41813 0.00013846849 0.00093730469 -0.0014840355 0.00096213626 -389.41813 0 1017100 -389.41813 -389.41813 6.5423604e-06 0.00013532269 -2.0269681e-05 -9.5425924e-05 -389.41813 0 1017200 -389.41813 -389.41813 -2.4342545e-06 -3.0724279e-06 -1.8244705e-06 -2.4058651e-06 -389.41813 0 1017300 -389.41813 -389.41813 -2.9419785e-07 -3.00664e-07 -2.2469141e-07 -3.5723813e-07 -389.41813 0 1017400 -389.41813 -389.41813 7.7522623e-09 4.1051034e-08 -2.6781765e-09 -1.5116071e-08 -389.41813 0 1017405 -389.41813 -389.41813 2.2078125e-09 6.0770351e-09 -2.3192046e-09 2.8656069e-09 -389.41813 0 Loop time of 1.10553 on 1 procs for 919 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417896262 -389.418134689 -389.418134689 Force two-norm initial, final = 0.344317 9.5247e-12 Force max component initial, final = 0.249146 7.2174e-12 Final line search alpha, max atom move = 1 7.2174e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92572 | 0.92572 | 0.92572 | 0.0 | 83.74 Neigh | 0.015989 | 0.015989 | 0.015989 | 0.0 | 1.45 Comm | 0.045931 | 0.045931 | 0.045931 | 0.0 | 4.15 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.09 Other | | 0.1167 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 47 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 : 1017405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017405 -389.4324 -389.4324 156.6917 187.81394 23.833975 258.42719 -389.4324 0 1017500 -389.43284 -389.43284 4.8267635 3.8928984 4.0868856 6.5005065 -389.43284 0 1017600 -389.43285 -389.43285 -0.058838302 0.0062239557 -0.14214965 -0.040589213 -389.43285 0 1017700 -389.43285 -389.43285 0.023886312 0.019799581 0.02567787 0.026181484 -389.43285 0 1017800 -389.43285 -389.43285 0.00022374972 -0.00099357998 -4.3074063e-05 0.0017079032 -389.43285 0 1017900 -389.43285 -389.43285 4.1483937e-07 -1.3027356e-07 4.4207398e-07 9.3271768e-07 -389.43285 0 1018000 -389.43285 -389.43285 7.5840644e-08 1.0631068e-07 8.3349521e-08 3.7861727e-08 -389.43285 0 1018084 -389.43285 -389.43285 -6.9044637e-10 7.2367017e-10 9.9058179e-11 -2.8940675e-09 -389.43285 0 Loop time of 0.539372 on 1 procs for 679 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 = -389.432397537 -389.432847996 -389.432847996 Force two-norm initial, final = 0.381764 6.93872e-12 Force max component initial, final = 0.306976 3.43762e-12 Final line search alpha, max atom move = 1 3.43762e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 81.38 Neigh | 0.036504 | 0.036504 | 0.036504 | 0.0 | 6.77 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.04747 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1018084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018084 -389.44673 -389.44673 161.74304 122.82139 25.276783 337.13095 -389.44673 0 1018100 -389.4472 -389.4472 6.2304977 21.275535 5.9229663 -8.5070086 -389.4472 0 1018200 -389.44758 -389.44758 -0.32000858 -0.26731698 -0.40299247 -0.28971628 -389.44758 0 1018300 -389.44758 -389.44758 -0.27697282 -0.28220008 0.19566882 -0.74438721 -389.44758 0 1018400 -389.44758 -389.44758 -0.022728127 -0.014172233 -0.042862665 -0.011149481 -389.44758 0 1018500 -389.44758 -389.44758 -0.019617175 -0.02786041 -0.025074971 -0.0059161451 -389.44758 0 1018568 -389.44758 -389.44758 0.00029413062 0.0023613081 -0.010218939 0.008740023 -389.44758 0 Loop time of 0.355268 on 1 procs for 484 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 = -389.446725474 -389.447581505 -389.447581505 Force two-norm initial, final = 0.42917 2.88817e-05 Force max component initial, final = 0.400567 1.2148e-05 Final line search alpha, max atom move = 1 1.2148e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27964 | 0.27964 | 0.27964 | 0.0 | 78.71 Neigh | 0.0098262 | 0.0098262 | 0.0098262 | 0.0 | 2.77 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 5.85 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.13 Other | | 0.04449 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 32 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 : 1018568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018568 -389.45895 -389.45895 48.802242 16.535306 14.988385 114.88304 -389.45895 0 1018600 -389.45904 -389.45904 -17.071764 -10.932064 -16.760962 -23.522266 -389.45904 0 1018700 -389.45905 -389.45905 0.3113783 0.96827629 0.24489334 -0.27903474 -389.45905 0 1018800 -389.45905 -389.45905 -0.013123642 0.028177718 -0.065551961 -0.0019966837 -389.45905 0 1018900 -389.45905 -389.45905 0.00041452631 0.0030547984 0.0028967895 -0.0047080089 -389.45905 0 1019000 -389.45905 -389.45905 -0.00013771077 -0.00025660557 2.2901015e-05 -0.00017942777 -389.45905 0 1019100 -389.45905 -389.45905 -7.2323964e-08 1.1271896e-06 -1.447235e-06 1.0307358e-07 -389.45905 0 1019181 -389.45905 -389.45905 -5.135337e-08 -5.7836019e-08 -6.9179966e-08 -2.7044125e-08 -389.45905 0 Loop time of 0.783215 on 1 procs for 613 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45895458 -389.45905448 -389.45905448 Force two-norm initial, final = 0.139966 1.14837e-10 Force max component initial, final = 0.136545 8.2237e-11 Final line search alpha, max atom move = 1 8.2237e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64764 | 0.64764 | 0.64764 | 0.0 | 82.69 Neigh | 0.029958 | 0.029958 | 0.029958 | 0.0 | 3.82 Comm | 0.024753 | 0.024753 | 0.024753 | 0.0 | 3.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.08014 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1019181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019181 -389.46182 -389.46182 1.6776171 -12.301725 17.551692 -0.21711558 -389.46182 0 1019200 -389.46183 -389.46183 0.095299126 0.057252629 0.029507397 0.19913735 -389.46183 0 1019300 -389.46183 -389.46183 0.018075142 0.030626811 0.01631881 0.0072798056 -389.46183 0 1019400 -389.46183 -389.46183 0.0072545971 0.009968268 0.00096749343 0.01082803 -389.46183 0 1019500 -389.46183 -389.46183 0.0045746919 0.0047497755 0.0089105805 6.3719663e-05 -389.46183 0 1019600 -389.46183 -389.46183 6.6988762e-06 4.7726478e-07 1.082117e-05 8.7981941e-06 -389.46183 0 1019700 -389.46183 -389.46183 -2.0234148e-08 -2.5206978e-08 2.8637289e-07 -3.2186835e-07 -389.46183 0 1019800 -389.46183 -389.46183 7.5349903e-09 2.0721338e-08 -1.5714052e-08 1.7597685e-08 -389.46183 0 1019820 -389.46183 -389.46183 -4.4003334e-09 -3.2435274e-09 -5.3118025e-09 -4.6456703e-09 -389.46183 0 Loop time of 0.696661 on 1 procs for 639 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 = -389.461824213 -389.461825336 -389.461825336 Force two-norm initial, final = 0.0256724 9.45783e-12 Force max component initial, final = 0.0208635 6.31394e-12 Final line search alpha, max atom move = 1 6.31394e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58642 | 0.58642 | 0.58642 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 6.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.06626 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor 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 : 1019820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019820 -389.44958 -389.44958 -161.52145 -122.62076 -10.551508 -351.3921 -389.44958 0 1019900 -389.45046 -389.45046 10.04379 29.717268 51.67852 -51.264417 -389.45046 0 1020000 -389.45053 -389.45053 -0.26138273 3.4354104 -1.5768354 -2.6427232 -389.45053 0 1020100 -389.45053 -389.45053 3.0598412 2.5244962 4.9038553 1.7511721 -389.45053 0 1020200 -389.45053 -389.45053 -0.063101713 -0.069671833 -0.066925215 -0.052708091 -389.45053 0 1020300 -389.45053 -389.45053 -0.0017470693 -0.021278784 0.01441002 0.0016275567 -389.45053 0 1020400 -389.45053 -389.45053 -9.4710023e-06 0.00013683237 -0.00021010916 4.4863784e-05 -389.45053 0 1020419 -389.45053 -389.45053 0.0001422007 0.00016036409 -6.7265159e-05 0.00033350316 -389.45053 0 Loop time of 0.637093 on 1 procs for 599 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 = -389.449577165 -389.450533394 -389.450533394 Force two-norm initial, final = 0.444412 4.65351e-07 Force max component initial, final = 0.417696 3.96509e-07 Final line search alpha, max atom move = 1 3.96509e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51403 | 0.51403 | 0.51403 | 0.0 | 80.68 Neigh | 0.040078 | 0.040078 | 0.040078 | 0.0 | 6.29 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 2.72 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.11 Other | | 0.06481 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 105 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 : 1020419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020419 -389.41945 -389.41945 -131.27344 -135.54468 -14.268077 -244.00757 -389.41945 0 1020500 -389.4198 -389.4198 -8.4067634 -5.0084341 -8.4504121 -11.761444 -389.4198 0 1020600 -389.41981 -389.41981 -0.3848741 -0.81748169 0.10082584 -0.43796647 -389.41981 0 1020700 -389.41981 -389.41981 -0.7458246 -0.32436667 -0.64212856 -1.2709786 -389.41981 0 1020800 -389.41981 -389.41981 0.025622398 0.066558365 -0.03207627 0.042385098 -389.41981 0 1020900 -389.41981 -389.41981 -0.00024806439 -0.00013560947 -0.00055603407 -5.2549617e-05 -389.41981 0 1020967 -389.41981 -389.41981 0.00038865945 0.00074610934 -0.00030154836 0.00072141736 -389.41981 0 Loop time of 0.749013 on 1 procs for 548 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 = -389.419451327 -389.419807419 -389.419807419 Force two-norm initial, final = 0.333846 1.29356e-06 Force max component initial, final = 0.289953 8.86441e-07 Final line search alpha, max atom move = 1 8.86441e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59426 | 0.59426 | 0.59426 | 0.0 | 79.34 Neigh | 0.022001 | 0.022001 | 0.022001 | 0.0 | 2.94 Comm | 0.028789 | 0.028789 | 0.028789 | 0.0 | 3.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.1033 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 1020967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020967 -389.36142 -389.36142 -3.005331 -85.243257 -18.344933 94.572197 -389.36142 0 1021000 -389.3622 -389.3622 -3.8861822 -8.6330654 7.4878074 -10.513289 -389.3622 0 1021100 -389.3622 -389.3622 -0.3710283 -1.0191581 -0.49580972 0.40188295 -389.3622 0 1021200 -389.3622 -389.3622 -0.72666226 -0.87411679 -0.15097414 -1.1548959 -389.3622 0 1021300 -389.3622 -389.3622 -0.15512313 -0.13491704 -0.28817772 -0.042274616 -389.3622 0 1021400 -389.3622 -389.3622 -0.0053933108 0.025189267 -0.041321348 -4.7851516e-05 -389.3622 0 1021500 -389.3622 -389.3622 0.0011712827 0.0021901011 -0.0023052406 0.0036289877 -389.3622 0 1021600 -389.3622 -389.3622 -0.00023644064 -0.00041988434 0.00012624477 -0.00041568234 -389.3622 0 1021700 -389.3622 -389.3622 0.00028262625 0.00034525882 0.00024843777 0.00025418215 -389.3622 0 1021800 -389.3622 -389.3622 -3.6072185e-08 3.4044905e-07 7.8920171e-07 -1.2378673e-06 -389.3622 0 1021900 -389.3622 -389.3622 -7.9584745e-11 2.8142182e-10 -1.6504481e-09 1.1302721e-09 -389.3622 0 1021943 -389.3622 -389.3622 -6.3386806e-09 -3.7451388e-09 -7.9844665e-09 -7.2864363e-09 -389.3622 0 Loop time of 1.32977 on 1 procs for 976 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 = -389.361418788 -389.362204194 -389.362204194 Force two-norm initial, final = 0.187961 1.37989e-11 Force max component initial, final = 0.112356 9.4856e-12 Final line search alpha, max atom move = 1 9.4856e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 84.56 Neigh | 0.0058916 | 0.0058916 | 0.0058916 | 0.0 | 0.44 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 2.84 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.013217 | 0.013217 | 0.013217 | 0.0 | 0.99 Other | | 0.1483 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1021943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021943 -389.27486 -389.27486 138.47327 4.3428959 -1.7122524 412.78917 -389.27486 0 1022000 -389.27799 -389.27799 -21.773849 -67.441243 -1.4356998 3.5553945 -389.27799 0 1022100 -389.2781 -389.2781 0.48825687 0.80998486 0.64473087 0.010054885 -389.2781 0 1022200 -389.2781 -389.2781 -0.10498424 -0.12420514 -0.33083276 0.14008517 -389.2781 0 1022300 -389.2781 -389.2781 -0.1067882 0.85314551 0.028369522 -1.2018796 -389.2781 0 1022400 -389.2781 -389.2781 -0.019968496 -0.061919443 0.041930948 -0.039916992 -389.2781 0 1022500 -389.2781 -389.2781 0.015698644 0.018349065 0.011311562 0.017435304 -389.2781 0 1022589 -389.2781 -389.2781 -0.0046681856 0.00017312434 -0.013696521 -0.00048116053 -389.2781 0 Loop time of 0.510324 on 1 procs for 646 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 = -389.274860188 -389.278101852 -389.278101852 Force two-norm initial, final = 0.531568 2.6568e-05 Force max component initial, final = 0.490422 1.62754e-05 Final line search alpha, max atom move = 1 1.62754e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3936 | 0.3936 | 0.3936 | 0.0 | 77.13 Neigh | 0.029954 | 0.029954 | 0.029954 | 0.0 | 5.87 Comm | 0.017703 | 0.017703 | 0.017703 | 0.0 | 3.47 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.16 Other | | 0.06813 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1022589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022589 -389.16999 -389.16999 274.51129 120.92223 45.174 657.43764 -389.16999 0 1022600 -389.1752 -389.1752 48.586972 39.459564 -3.4663312 109.76768 -389.1752 0 1022700 -389.17632 -389.17632 4.236674 8.4337083 -3.0374542 7.313768 -389.17632 0 1022800 -389.17637 -389.17637 -7.6635346 -3.3938055 -7.1101954 -12.486603 -389.17637 0 1022900 -389.17638 -389.17638 -0.18951284 1.0039985 -0.72108538 -0.85145165 -389.17638 0 1023000 -389.17638 -389.17638 0.0087184199 0.12611017 -0.053329977 -0.046624938 -389.17638 0 1023100 -389.17638 -389.17638 0.026634665 0.037308515 0.047122285 -0.0045268058 -389.17638 0 1023174 -389.17638 -389.17638 0.0017632807 0.0089582878 -0.0042453645 0.00057691873 -389.17638 0 Loop time of 0.576683 on 1 procs for 585 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 = -389.16998949 -389.176378128 -389.176378128 Force two-norm initial, final = 0.84329 1.24747e-05 Force max component initial, final = 0.781265 1.06531e-05 Final line search alpha, max atom move = 1 1.06531e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43949 | 0.43949 | 0.43949 | 0.0 | 76.21 Neigh | 0.069752 | 0.069752 | 0.069752 | 0.0 | 12.10 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 3.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.11 Other | | 0.04843 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 135 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 : 1023174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023174 -389.05943 -389.05943 383.63059 255.5946 110.52898 784.76819 -389.05943 0 1023200 -389.06682 -389.06682 -3.201431 -16.832496 -10.826464 18.054667 -389.06682 0 1023300 -389.06727 -389.06727 3.9361197 2.5120398 4.5154193 4.7808999 -389.06727 0 1023400 -389.06728 -389.06728 1.3527382 1.4205337 1.0973127 1.5403684 -389.06728 0 1023500 -389.06728 -389.06728 0.77296137 0.57522773 1.4227119 0.32094449 -389.06728 0 1023600 -389.06728 -389.06728 0.10920234 0.028851959 0.096576611 0.20217844 -389.06728 0 1023700 -389.06728 -389.06728 0.10280946 -0.0071313014 -0.094567024 0.41012671 -389.06728 0 1023800 -389.06728 -389.06728 0.13091176 0.19704317 0.13669807 0.058994042 -389.06728 0 1023900 -389.06728 -389.06728 -0.0021231005 -0.0048823667 -0.0021844724 0.00069753771 -389.06728 0 1023966 -389.06728 -389.06728 -2.8323124e-05 -0.0032932914 -0.00064826788 0.0038565899 -389.06728 0 Loop time of 0.736742 on 1 procs for 792 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059430575 -389.067280091 -389.067280091 Force two-norm initial, final = 1.04056 6.59864e-06 Force max component initial, final = 0.93302 4.58532e-06 Final line search alpha, max atom move = 1 4.58532e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55545 | 0.55545 | 0.55545 | 0.0 | 75.39 Neigh | 0.046336 | 0.046336 | 0.046336 | 0.0 | 6.29 Comm | 0.030155 | 0.030155 | 0.030155 | 0.0 | 4.09 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.11 Other | | 0.1038 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 Neighbor list builds = 113 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 : 1023966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023966 -388.94727 -388.94727 378.22641 235.87004 81.81085 816.99834 -388.94727 0 1024000 -388.95533 -388.95533 13.861003 14.62693 14.416123 12.539957 -388.95533 0 1024100 -388.95579 -388.95579 3.8323115 12.104891 0.21822481 -0.82618175 -388.95579 0 1024200 -388.95581 -388.95581 -3.1827103 -3.139048 -2.7296043 -3.6794784 -388.95581 0 1024300 -388.95581 -388.95581 -0.92299528 -0.73852226 -0.63035163 -1.400112 -388.95581 0 1024400 -388.95581 -388.95581 0.028216436 -0.004788396 0.019755031 0.069682673 -388.95581 0 1024500 -388.95581 -388.95581 0.023977804 0.024050242 0.03661982 0.011263351 -388.95581 0 1024600 -388.95581 -388.95581 -0.01972762 0.064733998 -0.015448364 -0.10846849 -388.95581 0 1024639 -388.95581 -388.95581 0.046205265 0.032194527 0.03908942 0.067331848 -388.95581 0 Loop time of 0.594317 on 1 procs for 673 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 = -388.94727299 -388.955809426 -388.955809426 Force two-norm initial, final = 1.0682 0.000112348 Force max component initial, final = 0.971838 8.0092e-05 Final line search alpha, max atom move = 1 8.0092e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48343 | 0.48343 | 0.48343 | 0.0 | 81.34 Neigh | 0.039953 | 0.039953 | 0.039953 | 0.0 | 6.72 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.82 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.11 Other | | 0.05336 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1024639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024639 -388.83855 -388.83855 457.29743 335.87912 136.98947 899.02369 -388.83855 0 1024700 -388.8486 -388.8486 -5.3967773 2.3952107 -11.65989 -6.9256527 -388.8486 0 1024800 -388.84883 -388.84883 3.2325539 3.0172087 3.0215044 3.6589486 -388.84883 0 1024900 -388.84884 -388.84884 0.66257521 0.67661833 0.67014755 0.64095974 -388.84884 0 1025000 -388.84884 -388.84884 -0.25594021 -0.26506976 -0.23411137 -0.26863949 -388.84884 0 1025100 -388.84884 -388.84884 -0.001840393 -0.0025296284 0.0002790625 -0.0032706131 -388.84884 0 1025200 -388.84884 -388.84884 -2.6632521e-05 9.3941782e-05 -0.00029196624 0.00011812689 -388.84884 0 1025300 -388.84884 -388.84884 -1.6598366e-07 3.9607786e-06 -5.8191328e-07 -3.8768163e-06 -388.84884 0 1025354 -388.84884 -388.84884 -1.407721e-07 7.9270655e-08 -3.4744504e-07 -1.5414192e-07 -388.84884 0 Loop time of 0.726737 on 1 procs for 715 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 = -388.838550501 -388.848838854 -388.848838854 Force two-norm initial, final = 1.20425 6.15944e-10 Force max component initial, final = 1.06998 4.13777e-10 Final line search alpha, max atom move = 1 4.13777e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61056 | 0.61056 | 0.61056 | 0.0 | 84.01 Neigh | 0.027975 | 0.027975 | 0.027975 | 0.0 | 3.85 Comm | 0.017223 | 0.017223 | 0.017223 | 0.0 | 2.37 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.07012 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1025354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025354 -388.7399 -388.7399 447.55922 314.82284 139.91353 887.9413 -388.7399 0 1025400 -388.75084 -388.75084 -33.200738 -26.256431 46.924169 -120.26995 -388.75084 0 1025500 -388.75145 -388.75145 -0.53995937 -6.8292178 -5.7141196 10.923459 -388.75145 0 1025600 -388.75149 -388.75149 0.45857161 0.41117519 0.56615772 0.39838192 -388.75149 0 1025700 -388.75149 -388.75149 -0.0022319873 -0.16221087 -0.069211753 0.22472666 -388.75149 0 1025800 -388.75149 -388.75149 0.030626417 0.050506968 -0.0082404343 0.049612716 -388.75149 0 1025900 -388.75149 -388.75149 0.0071477909 0.00657429 0.0097578153 0.0051112674 -388.75149 0 1026000 -388.75149 -388.75149 0.0028119905 0.0059204614 0.00016029279 0.0023552172 -388.75149 0 1026100 -388.75149 -388.75149 0.00044634366 0.0036138603 -0.0015087294 -0.00076609986 -388.75149 0 1026140 -388.75149 -388.75149 -8.8988939e-08 1.7325852e-05 8.8789498e-06 -2.6471769e-05 -388.75149 0 Loop time of 0.543772 on 1 procs for 786 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 = -388.739899133 -388.751486195 -388.751486195 Force two-norm initial, final = 1.18145 8.5034e-08 Force max component initial, final = 1.05751 3.15263e-08 Final line search alpha, max atom move = 1 3.15263e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40981 | 0.40981 | 0.40981 | 0.0 | 75.36 Neigh | 0.060592 | 0.060592 | 0.060592 | 0.0 | 11.14 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 3.45 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.14 Other | | 0.05372 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026140 -388.7652 -388.7652 6.5395987 34.478286 28.373406 -43.232896 -388.7652 0 1026200 -388.7653 -388.7653 0.41984037 0.28992617 0.69578499 0.27380994 -388.7653 0 1026300 -388.7653 -388.7653 -0.024861532 -0.032716542 -0.01434958 -0.027518474 -388.7653 0 1026400 -388.7653 -388.7653 -0.022925885 -0.015115574 -0.015805843 -0.037856238 -388.7653 0 1026500 -388.7653 -388.7653 -0.053043125 4.849922e-05 -0.095567752 -0.063610122 -388.7653 0 1026600 -388.7653 -388.7653 -0.0030117666 0.004172547 -0.0097664215 -0.0034414252 -388.7653 0 1026700 -388.7653 -388.7653 -2.0632572e-06 2.6450513e-07 -1.2364665e-05 5.910388e-06 -388.7653 0 1026800 -388.7653 -388.7653 -5.6162062e-07 -3.4770284e-06 9.7114943e-07 8.2101705e-07 -388.7653 0 1026900 -388.7653 -388.7653 7.5636341e-08 8.5564503e-08 5.9140287e-08 8.2204235e-08 -388.7653 0 1026976 -388.7653 -388.7653 -1.6354296e-09 2.8274764e-09 6.0620703e-09 -1.3795836e-08 -388.7653 0 Loop time of 1.04237 on 1 procs for 836 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765204014 -388.765298279 -388.765298279 Force two-norm initial, final = 0.0795279 2.00925e-11 Force max component initial, final = 0.0515326 1.64453e-11 Final line search alpha, max atom move = 1 1.64453e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89292 | 0.89292 | 0.89292 | 0.0 | 85.66 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.18 Comm | 0.033958 | 0.033958 | 0.033958 | 0.0 | 3.26 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.1022 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 1026976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026976 -388.67597 -388.67597 460.36924 373.53644 201.82404 805.74724 -388.67597 0 1027000 -388.68614 -388.68614 -23.557514 26.016635 -77.595117 -19.094059 -388.68614 0 1027100 -388.68903 -388.68903 -16.319729 -10.128059 -12.543449 -26.287679 -388.68903 0 1027200 -388.68917 -388.68917 -0.77558225 -3.0372923 4.5505223 -3.8399768 -388.68917 0 1027300 -388.68917 -388.68917 -0.044970249 0.030033524 -0.11448387 -0.0504604 -388.68917 0 1027400 -388.68917 -388.68917 0.064751634 0.1225691 0.086833531 -0.015147727 -388.68917 0 1027467 -388.68917 -388.68917 0.0033758339 0.0027603294 0.003982894 0.0033842782 -388.68917 0 Loop time of 0.468047 on 1 procs for 491 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 = -388.67597454 -388.689169919 -388.689169919 Force two-norm initial, final = 1.12574 7.7392e-06 Force max component initial, final = 0.960399 4.75316e-06 Final line search alpha, max atom move = 1 4.75316e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36629 | 0.36629 | 0.36629 | 0.0 | 78.26 Neigh | 0.03941 | 0.03941 | 0.03941 | 0.0 | 8.42 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 2.92 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.04803 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027467 -388.62691 -388.62691 336.88356 355.15228 102.16432 553.33408 -388.62691 0 1027500 -388.63583 -388.63583 49.000554 22.835107 31.229922 92.936633 -388.63583 0 1027600 -388.63987 -388.63987 3.9895749 3.0042327 1.2033199 7.7611722 -388.63987 0 1027700 -388.64008 -388.64008 -1.1888151 -1.3214957 -1.2065986 -1.038351 -388.64008 0 1027800 -388.64008 -388.64008 -0.24484343 -0.22071 -0.32713238 -0.1866879 -388.64008 0 1027900 -388.64008 -388.64008 -0.086769736 -0.3141796 0.24926898 -0.19539859 -388.64008 0 1028000 -388.64008 -388.64008 0.00013034041 0.00092160505 -0.002750166 0.0022195822 -388.64008 0 1028100 -388.64008 -388.64008 -1.1819976e-07 1.0859137e-07 1.3928145e-06 -1.8560052e-06 -388.64008 0 1028200 -388.64008 -388.64008 9.5512885e-09 1.4206881e-08 6.7550332e-08 -5.3103347e-08 -388.64008 0 1028300 -388.64008 -388.64008 1.1359945e-09 2.4434117e-09 -9.7897769e-10 1.9435496e-09 -388.64008 0 1028314 -388.64008 -388.64008 -2.3368509e-11 -1.6569698e-10 -3.6991679e-10 4.6550824e-10 -388.64008 0 Loop time of 1.13 on 1 procs for 847 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 = -388.626911315 -388.64008486 -388.64008486 Force two-norm initial, final = 0.825269 1.29259e-12 Force max component initial, final = 0.660333 5.55317e-13 Final line search alpha, max atom move = 1 5.55317e-13 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85654 | 0.85654 | 0.85654 | 0.0 | 75.80 Neigh | 0.14951 | 0.14951 | 0.14951 | 0.0 | 13.23 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 1.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.016438 | 0.016438 | 0.016438 | 0.0 | 1.45 Other | | 0.08549 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 163 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028314 -388.60309 -388.60309 300.7515 329.33383 93.581933 479.33873 -388.60309 0 1028400 -388.61263 -388.61263 149.59981 253.59082 118.66759 76.541011 -388.61263 0 1028500 -388.61409 -388.61409 -3.2854951 -9.5545318 3.5050437 -3.8069973 -388.61409 0 1028600 -388.6141 -388.6141 -0.46157927 -6.6730673 -0.61683317 5.9051627 -388.6141 0 1028700 -388.61411 -388.61411 0.056232001 -0.052377014 -0.10543429 0.32650731 -388.61411 0 1028800 -388.61411 -388.61411 0.011296236 0.020529627 -0.014164159 0.02752324 -388.61411 0 1028900 -388.61411 -388.61411 0.0016901266 0.0019775648 0.001408955 0.00168386 -388.61411 0 1029000 -388.61411 -388.61411 1.2881884e-05 2.8803805e-05 1.3841723e-05 -3.9998742e-06 -388.61411 0 1029067 -388.61411 -388.61411 5.045039e-07 2.2727001e-06 -1.9819157e-05 1.9059969e-05 -388.61411 0 Loop time of 0.773918 on 1 procs for 753 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 = -388.603094418 -388.614106159 -388.614106159 Force two-norm initial, final = 0.727469 3.3135e-08 Force max component initial, final = 0.572826 2.37363e-08 Final line search alpha, max atom move = 1 2.37363e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54896 | 0.54896 | 0.54896 | 0.0 | 70.93 Neigh | 0.090827 | 0.090827 | 0.090827 | 0.0 | 11.74 Comm | 0.04772 | 0.04772 | 0.04772 | 0.0 | 6.17 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.09 Other | | 0.08558 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 137 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029067 -388.60725 -388.60725 407.0652 495.22357 134.22115 591.75087 -388.60725 0 1029100 -388.62038 -388.62038 -336.61819 -205.64403 -368.7112 -435.49935 -388.62038 0 1029200 -388.62444 -388.62444 18.056728 17.601932 23.313936 13.254317 -388.62444 0 1029300 -388.625 -388.625 -3.24675 3.8400192 3.4004922 -16.980761 -388.625 0 1029400 -388.62501 -388.62501 -0.220909 -0.047805588 -0.048394978 -0.56652644 -388.62501 0 1029500 -388.62501 -388.62501 0.12912241 0.2129972 -0.14189938 0.31626942 -388.62501 0 1029600 -388.62501 -388.62501 0.06479114 0.046211265 0.085084331 0.063077825 -388.62501 0 1029700 -388.62501 -388.62501 0.031248599 0.010329537 0.05223384 0.031182421 -388.62501 0 1029800 -388.62501 -388.62501 -0.0029330674 0.010443082 0.034055017 -0.053297301 -388.62501 0 1029900 -388.62501 -388.62501 -0.0054494935 -0.0036212244 -0.0070857289 -0.0056415271 -388.62501 0 1030000 -388.62501 -388.62501 5.2135368e-06 1.791946e-05 -6.7594684e-06 4.480619e-06 -388.62501 0 1030100 -388.62501 -388.62501 2.5912143e-06 -5.9570045e-06 9.1084562e-06 4.6221913e-06 -388.62501 0 1030151 -388.62501 -388.62501 2.0970183e-06 2.1210034e-06 2.0009022e-06 2.1691495e-06 -388.62501 0 Loop time of 1.27763 on 1 procs for 1084 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60725422 -388.625008868 -388.625008868 Force two-norm initial, final = 0.952632 4.44376e-09 Force max component initial, final = 0.70845 2.59743e-09 Final line search alpha, max atom move = 1 2.59743e-09 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 83.80 Neigh | 0.055071 | 0.055071 | 0.055071 | 0.0 | 4.31 Comm | 0.07127 | 0.07127 | 0.07127 | 0.0 | 5.58 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.09 Other | | 0.07928 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030151 -388.64287 -388.64287 200.38304 212.22658 102.75047 286.17207 -388.64287 0 1030200 -388.64441 -388.64441 -50.429887 -75.830604 -30.833876 -44.625181 -388.64441 0 1030300 -388.64455 -388.64455 1.7015641 1.669569 1.8613849 1.5737383 -388.64455 0 1030400 -388.64456 -388.64456 -0.5016047 -0.38811517 -0.58392477 -0.53277416 -388.64456 0 1030500 -388.64456 -388.64456 -0.39530763 -0.07016323 -0.63481835 -0.48094131 -388.64456 0 1030600 -388.64456 -388.64456 0.0036416533 0.00040557423 0.004788287 0.0057310986 -388.64456 0 1030635 -388.64456 -388.64456 -0.086930955 -0.074660628 -0.086130792 -0.10000144 -388.64456 0 Loop time of 0.659725 on 1 procs for 484 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 = -388.642865165 -388.644558336 -388.644558336 Force two-norm initial, final = 0.451854 0.000182316 Force max component initial, final = 0.343315 0.000119986 Final line search alpha, max atom move = 1 0.000119986 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52916 | 0.52916 | 0.52916 | 0.0 | 80.21 Neigh | 0.034732 | 0.034732 | 0.034732 | 0.0 | 5.26 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 1.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.07 Other | | 0.08308 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030635 -388.65582 -388.65582 96.431168 114.97439 31.100191 143.21892 -388.65582 0 1030700 -388.65619 -388.65619 -0.13690621 -0.93496663 0.70021897 -0.17597096 -388.65619 0 1030800 -388.6562 -388.6562 0.31146249 0.56309055 0.19389882 0.17739811 -388.6562 0 1030900 -388.6562 -388.6562 0.4863417 0.49499495 0.16594894 0.7980812 -388.6562 0 1031000 -388.65621 -388.65621 0.12910991 0.12999006 0.13817744 0.11916223 -388.65621 0 1031100 -388.65621 -388.65621 0.019638474 0.021336612 0.018167775 0.019411036 -388.65621 0 1031200 -388.65621 -388.65621 -0.00031516939 -0.00013487113 -0.00078278335 -2.7853711e-05 -388.65621 0 1031202 -388.65621 -388.65621 0.00079333577 0.00042439863 0.0018585796 9.7029119e-05 -388.65621 0 Loop time of 0.447943 on 1 procs for 567 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 = -388.655821111 -388.656205096 -388.656205096 Force two-norm initial, final = 0.226924 2.47932e-06 Force max component initial, final = 0.171906 2.23145e-06 Final line search alpha, max atom move = 1 2.23145e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36084 | 0.36084 | 0.36084 | 0.0 | 80.56 Neigh | 0.031375 | 0.031375 | 0.031375 | 0.0 | 7.00 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.11 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04115 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1031202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031202 -388.65693 -388.65693 6.0392279 7.2756029 1.9854079 8.8566729 -388.65693 0 1031300 -388.65693 -388.65693 -0.12531621 -0.095857044 -0.072129854 -0.20796172 -388.65693 0 1031400 -388.65693 -388.65693 -0.00049932004 -0.00052228699 -0.00053163168 -0.00044404145 -388.65693 0 1031494 -388.65693 -388.65693 -3.8922041e-05 -4.6197956e-05 -3.0590376e-05 -3.9977791e-05 -388.65693 0 Loop time of 0.25445 on 1 procs for 292 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 = -388.65692742 -388.656928856 -388.656928856 Force two-norm initial, final = 0.014167 8.43316e-08 Force max component initial, final = 0.0106332 5.5465e-08 Final line search alpha, max atom move = 1 5.5465e-08 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22343 | 0.22343 | 0.22343 | 0.0 | 87.81 Neigh | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.33 Comm | 0.0068257 | 0.0068257 | 0.0068257 | 0.0 | 2.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.12 Other | | 0.023 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1031494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031494 -388.64622 -388.64622 -81.586024 -99.31129 -25.95293 -119.49385 -388.64622 0 1031500 -388.64636 -388.64636 32.641173 71.96747 6.3953113 19.560739 -388.64636 0 1031600 -388.6465 -388.6465 -0.47565417 3.187046 3.3131577 -7.9271663 -388.6465 0 1031700 -388.6465 -388.6465 -0.041765967 -0.11375747 -0.52794489 0.51640446 -388.6465 0 1031800 -388.64651 -388.64651 0.0030417495 0.0020724933 -0.022801511 0.029854266 -388.64651 0 1031890 -388.64651 -388.64651 -0.0017204707 -0.0015508376 -0.0020430836 -0.0015674909 -388.64651 0 Loop time of 0.524979 on 1 procs for 396 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 = -388.646223736 -388.646505034 -388.646505034 Force two-norm initial, final = 0.191819 4.00443e-06 Force max component initial, final = 0.143465 2.45235e-06 Final line search alpha, max atom move = 1 2.45235e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47358 | 0.47358 | 0.47358 | 0.0 | 90.21 Neigh | 0.013501 | 0.013501 | 0.013501 | 0.0 | 2.57 Comm | 0.0093901 | 0.0093901 | 0.0093901 | 0.0 | 1.79 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.07 Other | | 0.02807 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1031890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031890 -388.62648 -388.62648 -155.13726 -186.30832 -48.611904 -230.49156 -388.62648 0 1031900 -388.62718 -388.62718 -54.267733 33.213233 -140.88461 -55.131821 -388.62718 0 1032000 -388.62765 -388.62765 11.690248 10.795038 7.2543599 17.021346 -388.62765 0 1032100 -388.62766 -388.62766 0.91405635 0.37211255 0.59038064 1.7796759 -388.62766 0 1032200 -388.62766 -388.62766 0.78115911 1.2185934 0.85373065 0.27115324 -388.62766 0 1032300 -388.62766 -388.62766 0.055809874 -0.36401948 0.35245018 0.17899892 -388.62766 0 1032385 -388.62766 -388.62766 0.070531834 0.079161344 0.069648558 0.0627856 -388.62766 0 Loop time of 0.614826 on 1 procs for 495 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 = -388.626484611 -388.627661844 -388.627661844 Force two-norm initial, final = 0.36586 0.000148909 Force max component initial, final = 0.27667 9.49922e-05 Final line search alpha, max atom move = 1 9.49922e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 91.35 Neigh | 0.0086682 | 0.0086682 | 0.0086682 | 0.0 | 1.41 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 1.75 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.08 Other | | 0.03321 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1032385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032385 -388.60409 -388.60409 -360.63821 -440.22139 -181.1921 -460.50115 -388.60409 0 1032400 -388.60788 -388.60788 -108.61643 -0.096218996 -52.793229 -272.95984 -388.60788 0 1032500 -388.61263 -388.61263 19.144482 42.418946 2.6377652 12.376734 -388.61263 0 1032600 -388.61337 -388.61337 35.015742 34.555618 62.14114 8.3504685 -388.61337 0 1032700 -388.61344 -388.61344 -21.397747 -23.134108 -25.545443 -15.513691 -388.61344 0 1032800 -388.61346 -388.61346 0.49124305 0.32157231 0.46399182 0.68816503 -388.61346 0 1032900 -388.61346 -388.61346 -0.0051991668 0.018745474 -0.0034912219 -0.030851753 -388.61346 0 1033000 -388.61346 -388.61346 -0.027576121 -0.2002651 0.24125421 -0.12371748 -388.61346 0 1033100 -388.61346 -388.61346 -0.00014890721 -8.4930253e-05 -2.2470488e-05 -0.00033932089 -388.61346 0 1033200 -388.61346 -388.61346 -1.803083e-09 -7.8919881e-06 1.1563664e-05 -3.6770856e-06 -388.61346 0 1033300 -388.61346 -388.61346 -6.270385e-09 -1.9203815e-09 -3.2191998e-08 1.5301224e-08 -388.61346 0 1033400 -388.61346 -388.61346 2.1456581e-09 1.7679414e-09 3.7718804e-09 8.971526e-10 -388.61346 0 1033499 -388.61346 -388.61346 5.7194736e-09 4.3961937e-09 9.2616242e-09 3.5006028e-09 -388.61346 0 Loop time of 1.24242 on 1 procs for 1114 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 = -388.604094149 -388.613456317 -388.613456317 Force two-norm initial, final = 0.804876 1.30535e-11 Force max component initial, final = 0.552513 1.10893e-11 Final line search alpha, max atom move = 1 1.10893e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9099 | 0.9099 | 0.9099 | 0.0 | 73.24 Neigh | 0.12238 | 0.12238 | 0.12238 | 0.0 | 9.85 Comm | 0.061135 | 0.061135 | 0.061135 | 0.0 | 4.92 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.10 Other | | 0.1476 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 204 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033499 -388.61575 -388.61575 -403.05543 -450.63506 -140.73953 -617.7917 -388.61575 0 1033500 -388.61595 -388.61595 60.732428 40.255232 243.64248 -101.70042 -388.61595 0 1033600 -388.63569 -388.63569 25.040191 49.486256 22.334126 3.3001908 -388.63569 0 1033700 -388.63598 -388.63598 7.2340102 -8.526137 17.865968 12.3622 -388.63598 0 1033800 -388.63599 -388.63599 -13.849711 -21.127953 -3.9390964 -16.482082 -388.63599 0 1033900 -388.63599 -388.63599 0.033146313 0.16951494 -0.0088184557 -0.061257549 -388.63599 0 1034000 -388.63599 -388.63599 -0.36000762 -0.46227152 -0.4084328 -0.20931854 -388.63599 0 1034100 -388.63599 -388.63599 -0.36105667 -0.5591166 -0.34524448 -0.17880894 -388.63599 0 1034200 -388.63599 -388.63599 -0.066847665 -0.050181361 -0.13570201 -0.01465962 -388.63599 0 1034300 -388.63599 -388.63599 0.005934968 -0.034331749 0.037988209 0.014148444 -388.63599 0 1034400 -388.63599 -388.63599 0.00033796736 -0.0039400428 0.003739055 0.0012148898 -388.63599 0 1034500 -388.63599 -388.63599 5.5198739e-05 5.1350554e-05 6.2088444e-05 5.2157217e-05 -388.63599 0 1034600 -388.63599 -388.63599 -6.1932296e-06 -6.187067e-06 -6.458871e-06 -5.9337509e-06 -388.63599 0 1034700 -388.63599 -388.63599 1.2231105e-09 -2.2491262e-09 2.1538039e-09 3.7646539e-09 -388.63599 0 1034792 -388.63599 -388.63599 -7.0078369e-10 -8.7888153e-10 -4.4074795e-10 -7.8272159e-10 -388.63599 0 Loop time of 1.37914 on 1 procs for 1293 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 = -388.615754903 -388.635994346 -388.635994346 Force two-norm initial, final = 0.947292 1.93138e-12 Force max component initial, final = 0.739797 1.0502e-12 Final line search alpha, max atom move = 1 1.0502e-12 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 78.92 Neigh | 0.057535 | 0.057535 | 0.057535 | 0.0 | 4.17 Comm | 0.080325 | 0.080325 | 0.080325 | 0.0 | 5.82 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.014006 | 0.014006 | 0.014006 | 0.0 | 1.02 Other | | 0.1386 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034792 -388.67235 -388.67235 -388.50183 -351.59485 -109.44322 -704.46743 -388.67235 0 1034800 -388.67807 -388.67807 -13.658872 -63.523746 136.42439 -113.87726 -388.67807 0 1034900 -388.68407 -388.68407 25.421259 -6.7202213 62.188378 20.795621 -388.68407 0 1035000 -388.68424 -388.68424 -0.12852553 -0.55228666 0.46410963 -0.29739954 -388.68424 0 1035100 -388.68425 -388.68425 0.12888704 -0.1365466 0.4013814 0.12182633 -388.68425 0 1035200 -388.68425 -388.68425 -0.90092834 -1.4626663 -0.43341946 -0.80669927 -388.68425 0 1035300 -388.68425 -388.68425 0.065189815 0.0738196 0.075529479 0.046220365 -388.68425 0 1035400 -388.68425 -388.68425 0.14092877 0.043860828 0.090951527 0.28797396 -388.68425 0 1035500 -388.68425 -388.68425 0.15081103 0.14986102 0.16179414 0.14077792 -388.68425 0 1035600 -388.68425 -388.68425 -0.026456245 -0.027409268 -0.031377711 -0.020581756 -388.68425 0 1035700 -388.68425 -388.68425 -0.063385071 -0.059805815 -0.10905383 -0.021295565 -388.68425 0 1035800 -388.68425 -388.68425 -0.04370995 -0.050659099 -0.011014078 -0.069456675 -388.68425 0 1035900 -388.68425 -388.68425 0.01376631 0.011072208 0.021489842 0.0087368787 -388.68425 0 1036000 -388.68425 -388.68425 0.0017656062 -0.0024200099 0.011788954 -0.0040721257 -388.68425 0 1036004 -388.68425 -388.68425 0.010773133 0.016079816 -0.0016336821 0.017873264 -388.68425 0 Loop time of 1.15242 on 1 procs for 1212 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 = -388.672354969 -388.684254625 -388.684254625 Force two-norm initial, final = 0.973451 2.93619e-05 Force max component initial, final = 0.841854 2.13635e-05 Final line search alpha, max atom move = 1 2.13635e-05 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86968 | 0.86968 | 0.86968 | 0.0 | 75.47 Neigh | 0.13059 | 0.13059 | 0.13059 | 0.0 | 11.33 Comm | 0.056835 | 0.056835 | 0.056835 | 0.0 | 4.93 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.10 Other | | 0.09394 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 1036004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036004 -388.74382 -388.74382 -394.5612 -366.05593 -129.80536 -687.82231 -388.74382 0 1036100 -388.75661 -388.75661 2.1844663 8.8162959 -2.0119941 -0.25090289 -388.75661 0 1036200 -388.75685 -388.75685 1.8335927 -2.1081179 4.773923 2.8349729 -388.75685 0 1036300 -388.75685 -388.75685 1.2604576 0.15905544 1.1005941 2.5217233 -388.75685 0 1036400 -388.75686 -388.75686 0.29063566 0.27492153 0.30163614 0.29534932 -388.75686 0 1036500 -388.75686 -388.75686 0.10011925 0.010518047 0.076563407 0.21327631 -388.75686 0 1036600 -388.75686 -388.75686 -0.013703733 -0.049318729 0.015257533 -0.0070500029 -388.75686 0 1036663 -388.75686 -388.75686 0.003824121 3.7345196e-06 0.0067217421 0.0047468863 -388.75686 0 Loop time of 0.477536 on 1 procs for 659 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 = -388.743822176 -388.756856932 -388.756856932 Force two-norm initial, final = 0.972838 1.36392e-05 Force max component initial, final = 0.821057 8.01385e-06 Final line search alpha, max atom move = 1 8.01385e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36745 | 0.36745 | 0.36745 | 0.0 | 76.95 Neigh | 0.042677 | 0.042677 | 0.042677 | 0.0 | 8.94 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.71 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.13 Other | | 0.04896 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036663 -388.83972 -388.83972 -341.40966 -280.92773 -192.64223 -550.65903 -388.83972 0 1036700 -388.84892 -388.84892 -0.2775114 9.4552055 -12.868257 2.5805174 -388.84892 0 1036800 -388.84992 -388.84992 -8.2160731 -20.032551 11.226359 -15.842027 -388.84992 0 1036900 -388.84993 -388.84993 -1.2591183 -0.16185363 -2.1642804 -1.4512209 -388.84993 0 1037000 -388.84994 -388.84994 -1.9137513 -0.34985601 -2.1946705 -3.1967274 -388.84994 0 1037100 -388.84994 -388.84994 0.78380465 -0.46670352 2.5979903 0.22012713 -388.84994 0 1037200 -388.84994 -388.84994 0.74528491 1.354792 0.56362044 0.31744229 -388.84994 0 1037300 -388.84994 -388.84994 0.76019496 0.45044505 1.1931604 0.63697938 -388.84994 0 1037400 -388.84994 -388.84994 0.10981592 0.53470958 -0.06284689 -0.14241492 -388.84994 0 1037500 -388.84994 -388.84994 -0.0081938599 -0.0053177274 -0.0069714202 -0.012292432 -388.84994 0 1037600 -388.84994 -388.84994 0.00016155277 -0.00017728293 0.0010982974 -0.00043635616 -388.84994 0 1037686 -388.84994 -388.84994 -1.4364795e-05 1.7768121e-05 -3.2481776e-05 -2.8380729e-05 -388.84994 0 Loop time of 1.23034 on 1 procs for 1023 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 = -388.839715497 -388.849944803 -388.849944803 Force two-norm initial, final = 0.812645 1.32162e-07 Force max component initial, final = 0.656547 3.86968e-08 Final line search alpha, max atom move = 1 3.86968e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 82.80 Neigh | 0.05326 | 0.05326 | 0.05326 | 0.0 | 4.33 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 1.78 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.08 Other | | 0.1354 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 1037686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037686 -388.9475 -388.9475 -462.09958 -338.27755 -181.89426 -866.12691 -388.9475 0 1037700 -388.95865 -388.95865 21.477357 -42.257184 21.980007 84.709248 -388.95865 0 1037800 -388.96367 -388.96367 49.300634 2.439802 81.410137 64.051962 -388.96367 0 1037900 -388.9642 -388.9642 -13.980657 -24.511581 -10.092489 -7.3379013 -388.9642 0 1038000 -388.96421 -388.96421 2.5277704 3.1872231 2.3823856 2.0137024 -388.96421 0 1038100 -388.96421 -388.96421 -0.1594385 -0.19058783 -0.072786383 -0.21494128 -388.96421 0 1038200 -388.96421 -388.96421 0.00097724953 0.00089705825 0.00083699754 0.0011976928 -388.96421 0 1038300 -388.96421 -388.96421 9.0587337e-05 4.0030374e-05 0.00011494188 0.00011678976 -388.96421 0 1038400 -388.96421 -388.96421 5.2942778e-06 2.108278e-05 1.3808189e-05 -1.9008136e-05 -388.96421 0 1038424 -388.96421 -388.96421 -5.357312e-07 -5.1268635e-07 -5.7436284e-07 -5.201444e-07 -388.96421 0 Loop time of 0.922715 on 1 procs for 738 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 = -388.947497117 -388.964213306 -388.964213306 Force two-norm initial, final = 1.16721 5.59028e-09 Force max component initial, final = 1.03175 1.22738e-09 Final line search alpha, max atom move = 1 1.22738e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 75.02 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 12.26 Comm | 0.033175 | 0.033175 | 0.033175 | 0.0 | 3.60 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.08326 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038424 -389.08511 -389.08511 -382.26954 -201.64238 -110.24507 -834.92118 -389.08511 0 1038500 -389.09599 -389.09599 20.415578 57.025968 -9.5178557 13.738623 -389.09599 0 1038600 -389.09638 -389.09638 2.4692264 2.801633 4.0600515 0.5459946 -389.09638 0 1038700 -389.09638 -389.09638 0.1411288 0.11134436 0.36024099 -0.048198963 -389.09638 0 1038800 -389.09638 -389.09638 -0.20410078 -0.076854462 -0.28083476 -0.25461313 -389.09638 0 1038900 -389.09638 -389.09638 0.037809581 0.056306197 0.051481573 0.0056409722 -389.09638 0 1039000 -389.09638 -389.09638 0.042395389 0.037512442 0.04811399 0.041559734 -389.09638 0 1039100 -389.09638 -389.09638 0.053803905 0.089795788 0.10048386 -0.028867929 -389.09638 0 1039200 -389.09638 -389.09638 0.0041448023 -0.036367042 0.020825566 0.027975883 -389.09638 0 1039300 -389.09638 -389.09638 4.1658146e-05 8.4080455e-06 4.0577005e-05 7.5989387e-05 -389.09638 0 1039400 -389.09638 -389.09638 2.0338385e-07 -4.7581531e-06 1.387753e-06 3.9805516e-06 -389.09638 0 1039500 -389.09638 -389.09638 4.0763377e-08 1.6604757e-07 -7.962199e-07 7.5246246e-07 -389.09638 0 1039572 -389.09638 -389.09638 1.3750782e-09 5.6828849e-10 -3.4108458e-09 6.9677918e-09 -389.09638 0 Loop time of 1.24863 on 1 procs for 1148 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 = -389.085105157 -389.096379914 -389.096379914 Force two-norm initial, final = 1.07622 1.93912e-11 Force max component initial, final = 0.993322 8.29143e-12 Final line search alpha, max atom move = 1 8.29143e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99361 | 0.99361 | 0.99361 | 0.0 | 79.58 Neigh | 0.072025 | 0.072025 | 0.072025 | 0.0 | 5.77 Comm | 0.029294 | 0.029294 | 0.029294 | 0.0 | 2.35 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.09 Other | | 0.1524 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 157 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039572 -389.22082 -389.22082 -304.64706 -123.25524 -74.045774 -716.64017 -389.22082 0 1039600 -389.22869 -389.22869 -30.144328 -53.492737 28.428617 -65.368863 -389.22869 0 1039700 -389.2294 -389.2294 -0.94439576 0.87468188 -3.8154821 0.10761288 -389.2294 0 1039800 -389.22941 -389.22941 -1.1484222 -1.0927676 -2.3038408 -0.048658281 -389.22941 0 1039900 -389.22941 -389.22941 -1.7908842 0.16709697 -3.76258 -1.7771696 -389.22941 0 1040000 -389.22941 -389.22941 -0.094429645 -0.055570875 -0.12593261 -0.10178545 -389.22941 0 1040100 -389.22941 -389.22941 0.0030527824 0.0059334167 -0.06101304 0.064237971 -389.22941 0 1040123 -389.22941 -389.22941 -0.0021743126 -0.0022702061 -0.0023067616 -0.0019459702 -389.22941 0 Loop time of 0.405332 on 1 procs for 551 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 = -389.220823377 -389.22941352 -389.22941352 Force two-norm initial, final = 0.918831 6.70006e-06 Force max component initial, final = 0.851959 2.74085e-06 Final line search alpha, max atom move = 1 2.74085e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30257 | 0.30257 | 0.30257 | 0.0 | 74.65 Neigh | 0.050924 | 0.050924 | 0.050924 | 0.0 | 12.56 Comm | 0.014111 | 0.014111 | 0.014111 | 0.0 | 3.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.03714 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040123 -389.34944 -389.34944 -250.93197 -82.836552 -54.500813 -615.45853 -389.34944 0 1040200 -389.35616 -389.35616 -7.8662164 -12.821131 0.44973852 -11.227256 -389.35616 0 1040300 -389.35625 -389.35625 2.0669296 2.2241197 2.6861903 1.2904788 -389.35625 0 1040400 -389.35625 -389.35625 2.0236824 1.6542635 1.4768738 2.9399099 -389.35625 0 1040500 -389.35625 -389.35625 -0.010824735 -0.028753462 -0.038884392 0.035163649 -389.35625 0 1040600 -389.35625 -389.35625 0.0010498545 0.0010535006 -0.0008361928 0.0029322558 -389.35625 0 1040700 -389.35625 -389.35625 4.592224e-06 -1.2650026e-07 -6.2713861e-05 7.6617034e-05 -389.35625 0 1040747 -389.35625 -389.35625 -1.5620684e-05 -2.1373402e-05 -6.281129e-06 -1.9207523e-05 -389.35625 0 Loop time of 0.527102 on 1 procs for 624 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 = -389.3494414 -389.356251949 -389.356251949 Force two-norm initial, final = 0.790021 3.61634e-08 Force max component initial, final = 0.731265 2.53786e-08 Final line search alpha, max atom move = 1 2.53786e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43035 | 0.43035 | 0.43035 | 0.0 | 81.64 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 4.57 Comm | 0.030147 | 0.030147 | 0.030147 | 0.0 | 5.72 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.04179 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1040747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040747 -389.46219 -389.46219 -118.30949 58.22462 3.5711855 -416.72426 -389.46219 0 1040800 -389.46597 -389.46597 1.9022719 14.490186 7.4053543 -16.188725 -389.46597 0 1040900 -389.46611 -389.46611 -0.21712564 -0.44440891 -0.048952578 -0.15801544 -389.46611 0 1041000 -389.46611 -389.46611 0.12587117 0.39980527 -0.10170879 0.079517013 -389.46611 0 1041100 -389.46611 -389.46611 0.55499429 0.780959 0.43214668 0.4518772 -389.46611 0 1041200 -389.46611 -389.46611 -0.047800843 -0.034451572 -0.055713191 -0.053237767 -389.46611 0 1041300 -389.46611 -389.46611 -0.016798337 -0.015570392 -0.025980776 -0.0088438421 -389.46611 0 1041400 -389.46611 -389.46611 -0.0017021353 0.0021038199 -0.0025675877 -0.004642638 -389.46611 0 1041425 -389.46611 -389.46611 0.00066584711 -0.00057505427 0.00063976459 0.001932831 -389.46611 0 Loop time of 0.918787 on 1 procs for 678 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 = -389.462186257 -389.466110746 -389.466110746 Force two-norm initial, final = 0.543512 4.28599e-06 Force max component initial, final = 0.494918 2.29615e-06 Final line search alpha, max atom move = 1 2.29615e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 77.25 Neigh | 0.084033 | 0.084033 | 0.084033 | 0.0 | 9.15 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 3.07 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.07 Other | | 0.09599 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041425 -389.54724 -389.54724 -63.56363 100.75264 46.526959 -337.97048 -389.54724 0 1041500 -389.54914 -389.54914 -2.2274061 -2.1611847 -5.1324018 0.61136812 -389.54914 0 1041600 -389.54916 -389.54916 -0.10196101 -0.18942745 -0.14115524 0.024699651 -389.54916 0 1041700 -389.54916 -389.54916 0.26752638 0.47226012 0.18923838 0.14108065 -389.54916 0 1041800 -389.54916 -389.54916 -0.17038444 -0.15328404 -0.17819412 -0.17967516 -389.54916 0 1041900 -389.54916 -389.54916 0.00011869874 0.0008361508 0.00044581881 -0.0009258734 -389.54916 0 1042000 -389.54916 -389.54916 -0.0003002464 9.3439447e-05 -0.00032587741 -0.00066830123 -389.54916 0 1042100 -389.54916 -389.54916 -5.9202574e-06 -6.122767e-06 -6.0453488e-06 -5.5926563e-06 -389.54916 0 1042200 -389.54916 -389.54916 -5.7102455e-07 -4.4956783e-07 -7.0854117e-07 -5.5496466e-07 -389.54916 0 1042229 -389.54916 -389.54916 1.465682e-10 -1.4259875e-08 -5.0327668e-09 1.9732346e-08 -389.54916 0 Loop time of 1.0714 on 1 procs for 804 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 = -389.547236604 -389.549161971 -389.549161971 Force two-norm initial, final = 0.447666 5.6042e-11 Force max component initial, final = 0.40129 2.34362e-11 Final line search alpha, max atom move = 1 2.34362e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9003 | 0.9003 | 0.9003 | 0.0 | 84.03 Neigh | 0.019869 | 0.019869 | 0.019869 | 0.0 | 1.85 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 1.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.07 Other | | 0.1316 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1042229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042229 -389.59847 -389.59847 -65.089653 32.823171 64.874931 -292.96706 -389.59847 0 1042300 -389.59938 -389.59938 8.2916716 44.132673 -20.44148 1.1838219 -389.59938 0 1042400 -389.5994 -389.5994 -0.41345924 -1.2179907 1.9965607 -2.0189477 -389.5994 0 1042500 -389.5994 -389.5994 -0.54794343 -0.16259403 -0.85988343 -0.62135281 -389.5994 0 1042600 -389.5994 -389.5994 -0.14831447 -0.1293424 -0.18221136 -0.13338964 -389.5994 0 1042700 -389.5994 -389.5994 -0.064170826 -0.27540356 0.10044727 -0.017556182 -389.5994 0 1042800 -389.5994 -389.5994 -0.0068448276 -0.011228111 -0.00060025062 -0.008706121 -389.5994 0 1042900 -389.5994 -389.5994 -0.0012981878 0.00079683035 -0.0037286169 -0.00096277688 -389.5994 0 1043000 -389.5994 -389.5994 1.6136358e-05 0.00027342098 -0.00026324448 3.8232578e-05 -389.5994 0 1043100 -389.5994 -389.5994 6.394666e-06 5.1768441e-06 7.6943728e-06 6.312781e-06 -389.5994 0 1043200 -389.5994 -389.5994 3.5560302e-08 2.2403459e-09 6.843975e-08 3.6000811e-08 -389.5994 0 1043238 -389.5994 -389.5994 9.8418592e-09 1.17478e-08 3.5311847e-10 1.7424659e-08 -389.5994 0 Loop time of 0.953687 on 1 procs for 1009 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 = -389.598467204 -389.599401846 -389.599401846 Force two-norm initial, final = 0.368024 3.24947e-11 Force max component initial, final = 0.347823 2.06926e-11 Final line search alpha, max atom move = 1 2.06926e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78915 | 0.78915 | 0.78915 | 0.0 | 82.75 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.26 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 2.29 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.10 Other | | 0.12 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1043238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043238 -389.61946 -389.61946 -2.1295782 -2.1479828 76.248122 -80.488874 -389.61946 0 1043300 -389.6195 -389.6195 -5.2784709 -2.5020062 -10.862098 -2.4713084 -389.6195 0 1043400 -389.61951 -389.61951 -2.3917075 -2.0992789 -0.39820698 -4.6776367 -389.61951 0 1043500 -389.61951 -389.61951 -0.8746544 0.023258398 -1.7283018 -0.91891981 -389.61951 0 1043600 -389.61951 -389.61951 0.018850257 -0.28772005 0.14698108 0.19728973 -389.61951 0 1043700 -389.61951 -389.61951 0.00099600585 -0.0093778978 0.0017319253 0.01063399 -389.61951 0 1043800 -389.61951 -389.61951 0.00014991359 0.00017435041 9.711144e-05 0.00017827891 -389.61951 0 1043809 -389.61951 -389.61951 -0.00076086652 -0.00068312584 -0.00075669967 -0.00084277405 -389.61951 0 Loop time of 0.74559 on 1 procs for 571 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 = -389.619457287 -389.619511999 -389.619511999 Force two-norm initial, final = 0.132628 1.60066e-06 Force max component initial, final = 0.0955496 1.00058e-06 Final line search alpha, max atom move = 1 1.00058e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63997 | 0.63997 | 0.63997 | 0.0 | 85.83 Neigh | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.24 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 1.71 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.06807 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1043809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043809 -389.61511 -389.61511 29.392694 -34.245376 79.237211 43.186246 -389.61511 0 1043900 -389.61515 -389.61515 -0.94715482 -1.0783318 -1.5703819 -0.19275078 -389.61515 0 1044000 -389.61515 -389.61515 -0.37851132 -0.073748056 -0.46514362 -0.59664228 -389.61515 0 1044100 -389.61515 -389.61515 -0.35909086 -0.2124902 -0.34446867 -0.52031373 -389.61515 0 1044200 -389.61515 -389.61515 0.053312442 0.19370725 0.083603722 -0.11737365 -389.61515 0 1044300 -389.61515 -389.61515 0.00065599172 -0.018437302 0.019518301 0.00088697543 -389.61515 0 1044400 -389.61515 -389.61515 0.00015638147 -0.0073129484 0.0075306527 0.00025144007 -389.61515 0 1044483 -389.61515 -389.61515 0.00015284183 -0.0035230545 0.00089797224 0.0030836077 -389.61515 0 Loop time of 0.859695 on 1 procs for 674 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 = -389.615110105 -389.615148778 -389.615148778 Force two-norm initial, final = 0.116259 1.07824e-05 Force max component initial, final = 0.0940629 4.18272e-06 Final line search alpha, max atom move = 1 4.18272e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6946 | 0.6946 | 0.6946 | 0.0 | 80.80 Neigh | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.11 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 3.53 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.1331 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1044483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044483 -389.59158 -389.59158 64.043453 -61.701334 86.352461 167.47923 -389.59158 0 1044500 -389.59183 -389.59183 -16.052507 -17.005423 -15.625645 -15.526453 -389.59183 0 1044600 -389.59187 -389.59187 1.4941177 0.54609281 1.1446565 2.7916037 -389.59187 0 1044700 -389.59187 -389.59187 0.98837831 1.0872117 1.0686312 0.80929196 -389.59187 0 1044800 -389.59187 -389.59187 1.001257 0.65341536 1.6515785 0.69877705 -389.59187 0 1044900 -389.59188 -389.59188 -0.31029528 -0.47147382 -0.32134048 -0.13807155 -389.59188 0 1045000 -389.59188 -389.59188 -0.073713414 0.015147988 -0.05427027 -0.18201796 -389.59188 0 1045100 -389.59188 -389.59188 -0.10473386 -0.16770025 -0.0099402197 -0.1365611 -389.59188 0 1045200 -389.59188 -389.59188 0.00060546394 -0.0019442438 -0.0019694988 0.0057301344 -389.59188 0 1045300 -389.59188 -389.59188 1.6214691e-05 2.1072068e-05 4.8451141e-06 2.272689e-05 -389.59188 0 1045400 -389.59188 -389.59188 -5.6053875e-05 -5.3460385e-05 -2.4339085e-05 -9.0362154e-05 -389.59188 0 1045500 -389.59188 -389.59188 8.1066752e-08 1.2774578e-08 9.0240032e-09 2.2140168e-07 -389.59188 0 1045511 -389.59188 -389.59188 -2.5774941e-08 -2.8187273e-08 -3.1337008e-08 -1.7800542e-08 -389.59188 0 Loop time of 1.32012 on 1 procs for 1028 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 = -389.591577089 -389.591876991 -389.591876991 Force two-norm initial, final = 0.241524 6.02261e-11 Force max component initial, final = 0.198823 3.72025e-11 Final line search alpha, max atom move = 1 3.72025e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 85.97 Neigh | 0.0086553 | 0.0086553 | 0.0086553 | 0.0 | 0.66 Comm | 0.034467 | 0.034467 | 0.034467 | 0.0 | 2.61 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.08 Other | | 0.1409 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1045511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045511 -389.55603 -389.55603 62.12428 -113.82617 68.774028 231.42498 -389.55603 0 1045600 -389.55652 -389.55652 1.0588441 -11.259112 11.47853 2.9571137 -389.55652 0 1045700 -389.55652 -389.55652 -0.087035475 -0.081793245 -0.098337248 -0.080975933 -389.55652 0 1045800 -389.55652 -389.55652 -0.32068456 0.11681883 -0.75078427 -0.32808825 -389.55652 0 1045900 -389.55652 -389.55652 -0.0007468479 -0.0077566405 0.004290027 0.0012260697 -389.55652 0 1045999 -389.55652 -389.55652 -5.6989301e-05 -3.683225e-05 -0.00027890382 0.00014476817 -389.55652 0 Loop time of 0.468313 on 1 procs for 488 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 = -389.55602966 -389.556522833 -389.556522833 Force two-norm initial, final = 0.324004 1.42716e-06 Force max component initial, final = 0.274757 3.31144e-07 Final line search alpha, max atom move = 1 3.31144e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4121 | 0.4121 | 0.4121 | 0.0 | 88.00 Neigh | 0.010693 | 0.010693 | 0.010693 | 0.0 | 2.28 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 2.33 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.11 Other | | 0.03404 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1045999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045999 -389.51522 -389.51522 -17.287245 -194.18198 3.6680414 138.65221 -389.51522 0 1046000 -389.51527 -389.51527 45.204026 34.813975 50.931039 49.867064 -389.51527 0 1046100 -389.51552 -389.51552 2.1086212 1.8058459 2.8261793 1.6938385 -389.51552 0 1046200 -389.51552 -389.51552 0.48791972 0.28657149 0.34448549 0.83270217 -389.51552 0 1046300 -389.51552 -389.51552 0.0047553547 -0.0020982835 0.010592388 0.0057719592 -389.51552 0 1046383 -389.51552 -389.51552 -0.0051291112 -0.012966598 -0.0030243069 0.00060357084 -389.51552 0 Loop time of 0.496475 on 1 procs for 384 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 = -389.515220458 -389.515522395 -389.515522395 Force two-norm initial, final = 0.288387 1.81897e-05 Force max component initial, final = 0.230558 1.53993e-05 Final line search alpha, max atom move = 1 1.53993e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40831 | 0.40831 | 0.40831 | 0.0 | 82.24 Neigh | 0.017436 | 0.017436 | 0.017436 | 0.0 | 3.51 Comm | 0.0095642 | 0.0095642 | 0.0095642 | 0.0 | 1.93 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.08 Other | | 0.06067 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1046383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046383 -389.474 -389.474 -57.076556 -225.35005 -25.20604 79.326425 -389.474 0 1046400 -389.47414 -389.47414 -4.2743608 -15.837962 5.1745895 -2.1597103 -389.47414 0 1046500 -389.47416 -389.47416 0.068093376 -0.10667038 0.19707023 0.11388028 -389.47416 0 1046600 -389.47416 -389.47416 0.019727183 0.012930702 0.027075784 0.019175062 -389.47416 0 1046700 -389.47416 -389.47416 0.0065903536 -0.0001014914 0.010172915 0.0096996373 -389.47416 0 1046800 -389.47416 -389.47416 -1.2173093e-06 8.9207747e-06 -1.321016e-05 6.3745758e-07 -389.47416 0 1046856 -389.47416 -389.47416 5.6705269e-07 4.7716377e-07 7.240472e-07 4.9994711e-07 -389.47416 0 Loop time of 0.331197 on 1 procs for 473 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 = -389.473998544 -389.474156477 -389.474156477 Force two-norm initial, final = 0.288164 1.79867e-09 Force max component initial, final = 0.267567 8.5963e-10 Final line search alpha, max atom move = 1 8.5963e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 82.51 Neigh | 0.0099626 | 0.0099626 | 0.0099626 | 0.0 | 3.01 Comm | 0.011262 | 0.011262 | 0.011262 | 0.0 | 3.40 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.17 Other | | 0.03604 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1046856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046856 -389.43583 -389.43583 -0.87488896 -117.45504 -18.389211 133.21958 -389.43583 0 1046900 -389.43604 -389.43604 7.9709361 6.934218 10.013848 6.9647421 -389.43604 0 1047000 -389.43605 -389.43605 0.15928822 0.048035498 0.3756784 0.054150754 -389.43605 0 1047100 -389.43605 -389.43605 -0.0068587579 -0.046281593 0.063548777 -0.037843457 -389.43605 0 1047200 -389.43605 -389.43605 -0.0007595576 -0.00079884198 -0.00075224635 -0.00072758447 -389.43605 0 1047290 -389.43605 -389.43605 6.7847384e-05 7.8281569e-05 5.7142673e-05 6.8117911e-05 -389.43605 0 Loop time of 0.395761 on 1 procs for 434 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 = -389.435830211 -389.436051597 -389.436051597 Force two-norm initial, final = 0.217339 1.4285e-07 Force max component initial, final = 0.158168 9.29541e-08 Final line search alpha, max atom move = 1 9.29541e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33726 | 0.33726 | 0.33726 | 0.0 | 85.22 Neigh | 0.0094113 | 0.0094113 | 0.0094113 | 0.0 | 2.38 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 2.87 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.12 Other | | 0.03719 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1047290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047290 -389.40516 -389.40516 90.129347 88.311604 -2.2098446 184.28628 -389.40516 0 1047300 -389.4054 -389.4054 -14.182425 -63.745688 -5.6109397 26.809353 -389.4054 0 1047400 -389.40549 -389.40549 1.7027039 -1.6051752 3.3765807 3.3367062 -389.40549 0 1047500 -389.40549 -389.40549 -0.019227817 -0.051118524 -0.018807678 0.012242751 -389.40549 0 1047600 -389.40549 -389.40549 -0.03543559 -0.15137343 -0.014289446 0.059356107 -389.40549 0 1047700 -389.40549 -389.40549 -0.044085575 -0.036738873 -0.051879417 -0.043638436 -389.40549 0 1047800 -389.40549 -389.40549 -2.0916553e-05 -7.7888832e-05 0.00020177553 -0.00018663635 -389.40549 0 1047900 -389.40549 -389.40549 -2.639837e-08 -2.7490368e-07 1.3573749e-07 5.9971077e-08 -389.40549 0 1047990 -389.40549 -389.40549 2.7167817e-08 1.8127049e-08 4.4523499e-08 1.8852902e-08 -389.40549 0 Loop time of 0.794261 on 1 procs for 700 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 = -389.405157861 -389.405492864 -389.405492864 Force two-norm initial, final = 0.248931 6.56787e-11 Force max component initial, final = 0.218801 5.28766e-11 Final line search alpha, max atom move = 1 5.28766e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63444 | 0.63444 | 0.63444 | 0.0 | 79.88 Neigh | 0.04354 | 0.04354 | 0.04354 | 0.0 | 5.48 Comm | 0.031675 | 0.031675 | 0.031675 | 0.0 | 3.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.08373 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047990 -389.38523 -389.38523 80.947684 98.274317 -9.7946984 154.36343 -389.38523 0 1048000 -389.38535 -389.38535 38.297266 26.093381 71.702005 17.096412 -389.38535 0 1048100 -389.38542 -389.38542 7.9084915 6.4151494 10.399729 6.9105964 -389.38542 0 1048200 -389.38542 -389.38542 0.79139517 0.6023592 0.50464731 1.267179 -389.38542 0 1048300 -389.38542 -389.38542 0.093773253 0.045362249 0.08386176 0.15209575 -389.38542 0 1048400 -389.38542 -389.38542 -0.057642676 -0.10547662 0.075236996 -0.1426884 -389.38542 0 1048500 -389.38542 -389.38542 -0.0037330456 -0.01380914 -0.033965596 0.036575599 -389.38542 0 1048600 -389.38542 -389.38542 0.014627614 0.016535243 0.012177804 0.015169796 -389.38542 0 1048700 -389.38542 -389.38542 2.4073092e-05 -0.00062428494 0.00089447671 -0.0001979725 -389.38542 0 1048704 -389.38542 -389.38542 0.0042673982 0.0028052812 0.0040081334 0.0059887801 -389.38542 0 Loop time of 0.652454 on 1 procs for 714 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385234716 -389.38542209 -389.38542209 Force two-norm initial, final = 0.220752 9.37231e-06 Force max component initial, final = 0.183298 7.11122e-06 Final line search alpha, max atom move = 1 7.11122e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55784 | 0.55784 | 0.55784 | 0.0 | 85.50 Neigh | 0.018633 | 0.018633 | 0.018633 | 0.0 | 2.86 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 2.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.11 Other | | 0.05702 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1048704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048704 -389.37196 -389.37196 48.045484 40.334043 -16.191254 119.99366 -389.37196 0 1048800 -389.37204 -389.37204 -0.52933069 -1.4828034 1.258183 -1.3633716 -389.37204 0 1048900 -389.37204 -389.37204 0.78657964 0.75813426 1.1993316 0.40227303 -389.37204 0 1049000 -389.37204 -389.37204 0.059697495 -0.020668888 0.14375413 0.056007247 -389.37204 0 1049100 -389.37204 -389.37204 0.0081698551 0.051267969 -0.0046388601 -0.022119544 -389.37204 0 1049200 -389.37204 -389.37204 -3.1039526e-05 0.00053400379 -0.0012520166 0.0006248942 -389.37204 0 Loop time of 0.323284 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371957878 -389.372040253 -389.372040253 Force two-norm initial, final = 0.152796 1.96827e-06 Force max component initial, final = 0.142502 1.48709e-06 Final line search alpha, max atom move = 1 1.48709e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26739 | 0.26739 | 0.26739 | 0.0 | 82.71 Neigh | 0.0091288 | 0.0091288 | 0.0091288 | 0.0 | 2.82 Comm | 0.011139 | 0.011139 | 0.011139 | 0.0 | 3.45 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.16 Other | | 0.03505 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1049200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049200 -389.36023 -389.36023 17.374836 -36.924179 -8.2370728 97.28576 -389.36023 0 1049300 -389.36028 -389.36028 -0.25642807 -0.54996597 -0.12072457 -0.098593658 -389.36028 0 1049400 -389.36028 -389.36028 -0.3024245 -0.43234935 -0.22366298 -0.25126117 -389.36028 0 1049500 -389.36028 -389.36028 -0.036767065 -0.10288301 -0.12659272 0.11917453 -389.36028 0 1049600 -389.36028 -389.36028 -0.026958522 -0.017221502 -0.028163982 -0.035490081 -389.36028 0 1049700 -389.36028 -389.36028 -0.014308517 -0.013674325 -0.017624911 -0.011626314 -389.36028 0 1049800 -389.36028 -389.36028 -2.694213e-05 -8.8776122e-05 0.00014405446 -0.00013610473 -389.36028 0 1049830 -389.36028 -389.36028 -0.00235343 -0.0024960705 -0.0068919042 0.0023276848 -389.36028 0 Loop time of 0.62958 on 1 procs for 630 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 = -389.360233606 -389.360281494 -389.360281494 Force two-norm initial, final = 0.124498 9.39792e-06 Force max component initial, final = 0.115542 8.18573e-06 Final line search alpha, max atom move = 1 8.18573e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52569 | 0.52569 | 0.52569 | 0.0 | 83.50 Neigh | 0.0096202 | 0.0096202 | 0.0096202 | 0.0 | 1.53 Comm | 0.015923 | 0.015923 | 0.015923 | 0.0 | 2.53 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.013395 | 0.013395 | 0.013395 | 0.0 | 2.13 Other | | 0.06484 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1049830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049830 -389.35471 -389.35471 -8.6318814 -89.462817 -8.6385046 72.205678 -389.35471 0 1049900 -389.35476 -389.35476 0.038361425 0.53911654 -0.31701624 -0.10701602 -389.35476 0 1050000 -389.35476 -389.35476 0.82901101 0.7383073 1.0074969 0.74122886 -389.35476 0 1050100 -389.35476 -389.35476 0.2686731 0.40471739 0.19833672 0.2029652 -389.35476 0 1050200 -389.35476 -389.35476 0.0076368066 -0.51415941 0.13225044 0.40481938 -389.35476 0 1050300 -389.35476 -389.35476 -0.0014915665 -0.006518989 0.0029656808 -0.00092139123 -389.35476 0 1050350 -389.35476 -389.35476 -0.00032077677 0.0016879987 0.00081764022 -0.0034679692 -389.35476 0 Loop time of 0.422138 on 1 procs for 520 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 = -389.354712703 -389.354755695 -389.354755695 Force two-norm initial, final = 0.137978 4.69507e-06 Force max component initial, final = 0.106254 4.11838e-06 Final line search alpha, max atom move = 1 4.11838e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36328 | 0.36328 | 0.36328 | 0.0 | 86.06 Neigh | 0.0063038 | 0.0063038 | 0.0063038 | 0.0 | 1.49 Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 2.87 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.03984 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1050350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050350 -389.35933 -389.35933 -36.467286 -139.66979 -17.409961 47.67789 -389.35933 0 1050400 -389.35943 -389.35943 6.3052765 6.7325389 6.7909829 5.3923077 -389.35943 0 1050500 -389.35943 -389.35943 -0.0028855813 0.042938443 -0.18658825 0.13499307 -389.35943 0 1050558 -389.35943 -389.35943 0.00034982686 0.0020241516 0.00032373459 -0.0012984057 -389.35943 0 Loop time of 0.328653 on 1 procs for 208 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359334688 -389.359426744 -389.359426744 Force two-norm initial, final = 0.18 9.1517e-06 Force max component initial, final = 0.165884 2.40439e-06 Final line search alpha, max atom move = 1 2.40439e-06 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29262 | 0.29262 | 0.29262 | 0.0 | 89.03 Neigh | 0.0080314 | 0.0080314 | 0.0080314 | 0.0 | 2.44 Comm | 0.0095968 | 0.0095968 | 0.0095968 | 0.0 | 2.92 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.07 Other | | 0.01813 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1050558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050558 -389.37267 -389.37267 62.53788 78.352963 2.1106295 107.15005 -389.37267 0 1050600 -389.37275 -389.37275 -5.7326943 -2.2134768 -3.221122 -11.763484 -389.37275 0 1050700 -389.37276 -389.37276 -0.61074447 -0.57248997 -0.50117657 -0.75856686 -389.37276 0 1050800 -389.37276 -389.37276 0.30163688 0.29858884 0.26736158 0.33896022 -389.37276 0 1050900 -389.37276 -389.37276 0.05895463 0.053307173 0.012054881 0.11150184 -389.37276 0 1050997 -389.37276 -389.37276 -0.00056018397 0.0030077681 0.003914016 -0.008602336 -389.37276 0 Loop time of 0.452319 on 1 procs for 439 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 = -389.372669561 -389.372755049 -389.372755049 Force two-norm initial, final = 0.160068 1.32572e-05 Force max component initial, final = 0.127255 1.02163e-05 Final line search alpha, max atom move = 1 1.02163e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34836 | 0.34836 | 0.34836 | 0.0 | 77.02 Neigh | 0.041062 | 0.041062 | 0.041062 | 0.0 | 9.08 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 2.49 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.11 Other | | 0.05106 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1050997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050997 -389.39098 -389.39098 122.65277 194.2524 8.0106765 165.69523 -389.39098 0 1051000 -389.39101 -389.39101 9.3459912 9.5656717 10.09778 8.3745218 -389.39101 0 1051100 -389.39114 -389.39114 -8.456211 -10.55545 -5.2007029 -9.61248 -389.39114 0 1051200 -389.39114 -389.39114 0.059418291 0.019275621 0.062141495 0.096837756 -389.39114 0 1051300 -389.39114 -389.39114 0.00088177338 0.0030331714 -0.0066036396 0.0062157883 -389.39114 0 1051400 -389.39114 -389.39114 -7.7771543e-05 -3.7887156e-05 -0.00013157855 -6.3848923e-05 -389.39114 0 1051435 -389.39114 -389.39114 -8.9408356e-07 -1.3091522e-06 -1.197453e-06 -1.7564542e-07 -389.39114 0 Loop time of 0.540414 on 1 procs for 438 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 = -389.39097766 -389.391144762 -389.391144762 Force two-norm initial, final = 0.304399 5.65042e-09 Force max component initial, final = 0.230721 1.55494e-09 Final line search alpha, max atom move = 1 1.55494e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45715 | 0.45715 | 0.45715 | 0.0 | 84.59 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 5.98 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 4.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.07 Other | | 0.02876 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1051435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051435 -389.41148 -389.41148 138.28328 178.18717 16.156629 220.50605 -389.41148 0 1051500 -389.41176 -389.41176 -9.4084099 -21.976143 -4.0148321 -2.2342552 -389.41176 0 1051600 -389.41178 -389.41178 -0.32664963 -1.5018357 1.9329836 -1.4110968 -389.41178 0 1051700 -389.41178 -389.41178 -0.036138127 -0.059010381 -0.19969528 0.15029129 -389.41178 0 1051800 -389.41178 -389.41178 -1.0942894e-05 -2.6734334e-05 0.00010689714 -0.00011299148 -389.41178 0 1051900 -389.41178 -389.41178 -5.0731013e-07 -8.3280354e-07 -8.288511e-08 -6.0624174e-07 -389.41178 0 1052000 -389.41178 -389.41178 2.2397135e-09 -2.9648483e-09 2.6925717e-08 -1.7241728e-08 -389.41178 0 1052053 -389.41178 -389.41178 -5.2918607e-09 2.4897496e-08 -8.8129839e-09 -3.1960094e-08 -389.41178 0 Loop time of 0.556604 on 1 procs for 618 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 = -389.411483844 -389.411780182 -389.411780182 Force two-norm initial, final = 0.338624 5.04826e-11 Force max component initial, final = 0.261948 3.7966e-11 Final line search alpha, max atom move = 1 3.7966e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47051 | 0.47051 | 0.47051 | 0.0 | 84.53 Neigh | 0.011056 | 0.011056 | 0.011056 | 0.0 | 1.99 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 4.44 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.04966 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1052053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052053 -389.43149 -389.43149 128.86238 106.57272 28.674391 251.34003 -389.43149 0 1052100 -389.43197 -389.43197 -10.068887 -16.187549 -12.159474 -1.8596376 -389.43197 0 1052200 -389.43207 -389.43207 -2.4360488 2.8290072 -6.7821254 -3.3550282 -389.43207 0 1052300 -389.43207 -389.43207 0.39024727 -0.11830328 0.81247686 0.47656823 -389.43207 0 1052400 -389.43207 -389.43207 0.16054003 0.61466179 0.17930086 -0.31234258 -389.43207 0 1052500 -389.43208 -389.43208 -0.006520997 -0.0077775241 -0.014107435 0.0023219681 -389.43208 0 1052600 -389.43208 -389.43208 0.077048226 0.077864502 0.076380637 0.07689954 -389.43208 0 1052700 -389.43208 -389.43208 -0.0004212914 0.0011338581 0.00050986376 -0.002907596 -389.43208 0 1052780 -389.43208 -389.43208 -6.0364622e-06 1.91174e-05 1.6355775e-06 -3.8862365e-05 -389.43208 0 Loop time of 0.721346 on 1 procs for 727 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 = -389.431485575 -389.432075155 -389.432075155 Force two-norm initial, final = 0.327631 9.82789e-07 Force max component initial, final = 0.29864 2.4164e-07 Final line search alpha, max atom move = 1 2.4164e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60757 | 0.60757 | 0.60757 | 0.0 | 84.23 Neigh | 0.028955 | 0.028955 | 0.028955 | 0.0 | 4.01 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 4.43 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.05198 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 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 : 1052780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052780 -389.44827 -389.44827 -46.33894 -32.577895 1.2504037 -107.68933 -389.44827 0 1052800 -389.4484 -389.4484 8.4564728 16.873654 -5.8524915 14.348256 -389.4484 0 1052900 -389.44844 -389.44844 0.081645235 0.043017769 0.12672221 0.075195724 -389.44844 0 1053000 -389.44844 -389.44844 0.11011118 0.0047340183 0.073827781 0.25177174 -389.44844 0 1053100 -389.44844 -389.44844 0.53103282 0.26632639 0.39763045 0.92914161 -389.44844 0 1053200 -389.44844 -389.44844 -0.014727345 -0.2973587 0.050297777 0.20287889 -389.44844 0 1053300 -389.44844 -389.44844 0.05298413 0.16110991 0.089320808 -0.091478325 -389.44844 0 1053400 -389.44844 -389.44844 0.0074472325 -0.0017469178 -0.089955702 0.11404432 -389.44844 0 1053500 -389.44844 -389.44844 0.092139677 0.084701775 0.080952091 0.11076517 -389.44844 0 1053600 -389.44844 -389.44844 0.00030600629 0.00025791696 0.001606006 -0.00094590406 -389.44844 0 1053700 -389.44844 -389.44844 4.6070916e-06 2.6463458e-06 5.2000934e-06 5.9748355e-06 -389.44844 0 1053800 -389.44844 -389.44844 -4.0051513e-08 -3.8587338e-08 -4.0554561e-08 -4.101264e-08 -389.44844 0 1053900 -389.44844 -389.44844 -2.2009092e-08 -2.9649428e-08 -1.9830226e-08 -1.6547623e-08 -389.44844 0 1053915 -389.44844 -389.44844 8.7286098e-10 2.1285657e-09 1.4077982e-09 -9.1778098e-10 -389.44844 0 Loop time of 0.999224 on 1 procs for 1135 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 = -389.448272628 -389.448437949 -389.448437949 Force two-norm initial, final = 0.136514 7.66154e-12 Force max component initial, final = 0.127993 2.52959e-12 Final line search alpha, max atom move = 1 2.52959e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84216 | 0.84216 | 0.84216 | 0.0 | 84.28 Neigh | 0.0077112 | 0.0077112 | 0.0077112 | 0.0 | 0.77 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 2.50 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.11 Other | | 0.1231 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 24 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 : 1053915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053915 -389.45551 -389.45551 -0.77093152 -7.3514001 1.8002193 3.2383862 -389.45551 0 1054000 -389.45552 -389.45552 -0.057850058 -0.045463119 -0.071386984 -0.056700071 -389.45552 0 1054100 -389.45552 -389.45552 0.0006862215 -0.028247318 0.025459795 0.0048461872 -389.45552 0 1054200 -389.45552 -389.45552 0.0021297454 0.00045548464 0.0050818487 0.00085190292 -389.45552 0 1054300 -389.45552 -389.45552 -0.0019070612 -0.0034989653 -0.0016345217 -0.00058769653 -389.45552 0 1054400 -389.45552 -389.45552 -1.2207626e-06 -4.8863807e-06 -2.1965599e-06 3.4206528e-06 -389.45552 0 1054500 -389.45552 -389.45552 3.3073987e-09 4.1173831e-09 -3.7360217e-09 9.5408347e-09 -389.45552 0 1054600 -389.45552 -389.45552 -4.109595e-09 -5.2179446e-09 -3.9041571e-09 -3.2066834e-09 -389.45552 0 1054635 -389.45552 -389.45552 -2.7309069e-09 -5.2088243e-09 -2.6968119e-09 -2.8708446e-10 -389.45552 0 Loop time of 0.897773 on 1 procs for 720 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 = -389.455511392 -389.455517306 -389.455517306 Force two-norm initial, final = 0.0133975 7.38381e-12 Force max component initial, final = 0.00873645 6.19022e-12 Final line search alpha, max atom move = 1 6.19022e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.768 | 0.768 | 0.768 | 0.0 | 85.54 Neigh | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.07 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 1.69 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.1132 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 1054635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054635 -389.44788 -389.44788 -108.6558 -82.895778 -23.307753 -219.76388 -389.44788 0 1054700 -389.44822 -389.44822 -5.2276716 -6.815874 -4.2571218 -4.6100188 -389.44822 0 1054800 -389.44824 -389.44824 -0.26138513 -0.526741 -0.20102083 -0.056393578 -389.44824 0 1054900 -389.44824 -389.44824 -0.13810011 -0.15716495 -0.095162923 -0.16197247 -389.44824 0 1055000 -389.44824 -389.44824 0.052467968 0.044603747 -0.016193508 0.12899367 -389.44824 0 1055100 -389.44824 -389.44824 0.14805004 0.17461802 0.17268762 0.096844486 -389.44824 0 1055200 -389.44824 -389.44824 -0.0014980084 -0.0011512616 -0.02932307 0.025980307 -389.44824 0 1055300 -389.44824 -389.44824 0.0027279657 -0.011463568 -0.018852315 0.03849978 -389.44824 0 1055400 -389.44824 -389.44824 -0.0045646209 -0.0043146057 -0.0050118406 -0.0043674164 -389.44824 0 1055500 -389.44824 -389.44824 -0.0001009502 -7.7459112e-05 -0.00010931993 -0.00011607157 -389.44824 0 1055600 -389.44824 -389.44824 -3.4232856e-07 1.8134071e-07 -2.5145135e-07 -9.5687504e-07 -389.44824 0 1055652 -389.44824 -389.44824 -1.3041166e-08 -1.6393509e-08 -2.4135968e-08 1.4059769e-09 -389.44824 0 Loop time of 1.24989 on 1 procs for 1017 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447881237 -389.448236752 -389.448236752 Force two-norm initial, final = 0.281729 6.33491e-11 Force max component initial, final = 0.261168 2.86754e-11 Final line search alpha, max atom move = 1 2.86754e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 84.22 Neigh | 0.016466 | 0.016466 | 0.016466 | 0.0 | 1.32 Comm | 0.04774 | 0.04774 | 0.04774 | 0.0 | 3.82 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.09 Other | | 0.1318 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14327 ave 14327 max 14327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14327 Ave neighs/atom = 123.509 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 : 1055652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055652 -389.42044 -389.42044 -150.1246 -148.97118 -37.749521 -263.65311 -389.42044 0 1055700 -389.42077 -389.42077 9.0534931 11.475263 8.6305084 7.0547077 -389.42077 0 1055800 -389.42083 -389.42083 1.2367632 1.1007233 -1.9069218 4.516488 -389.42083 0 1055900 -389.42083 -389.42083 -0.092677759 -0.17204509 -0.11870479 0.012716603 -389.42083 0 1056000 -389.42083 -389.42083 -0.049226995 -0.021998819 0.013019053 -0.13870122 -389.42083 0 1056078 -389.42083 -389.42083 -0.019560878 -0.020202955 -0.020697434 -0.017782245 -389.42083 0 Loop time of 0.34434 on 1 procs for 426 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420435968 -389.420831446 -389.420831446 Force two-norm initial, final = 0.364039 7.53253e-05 Force max component initial, final = 0.313262 2.45843e-05 Final line search alpha, max atom move = 1 2.45843e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2712 | 0.2712 | 0.2712 | 0.0 | 78.76 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 6.58 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 3.63 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.14 Other | | 0.0374 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 62 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 : 1056078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056078 -389.36475 -389.36475 -7.1098098 -77.967694 -36.289829 92.928094 -389.36475 0 1056100 -389.36549 -389.36549 -0.56029933 0.6357945 -2.8564813 0.53978885 -389.36549 0 1056200 -389.36551 -389.36551 -0.026326916 -0.0012112716 -0.09027252 0.012503045 -389.36551 0 1056300 -389.36551 -389.36551 -0.0089489021 -0.0067468868 -0.013871821 -0.0062279983 -389.36551 0 1056400 -389.36551 -389.36551 -4.8965631e-05 -2.6944347e-05 -4.6595023e-05 -7.3357523e-05 -389.36551 0 1056434 -389.36551 -389.36551 -2.8128647e-07 -7.9676968e-07 1.3999674e-06 -1.4470572e-06 -389.36551 0 Loop time of 0.366167 on 1 procs for 356 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364753976 -389.365507265 -389.365507265 Force two-norm initial, final = 0.185716 7.67937e-08 Force max component initial, final = 0.110388 2.23653e-08 Final line search alpha, max atom move = 1 2.23653e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32651 | 0.32651 | 0.32651 | 0.0 | 89.17 Neigh | 0.0044179 | 0.0044179 | 0.0044179 | 0.0 | 1.21 Comm | 0.0081432 | 0.0081432 | 0.0081432 | 0.0 | 2.22 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.10 Other | | 0.02667 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1056434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056434 -389.27982 -389.27982 147.02708 25.218125 -2.4180134 418.28113 -389.27982 0 1056500 -389.28296 -389.28296 10.545104 34.144614 -6.891113 4.3818101 -389.28296 0 1056600 -389.28304 -389.28304 1.1537364 3.3136646 0.59275947 -0.44521491 -389.28304 0 1056700 -389.28304 -389.28304 0.4364012 1.3403493 -0.18567635 0.15453068 -389.28304 0 1056800 -389.28304 -389.28304 0.48636315 0.32338476 0.49249757 0.64320711 -389.28304 0 1056900 -389.28304 -389.28304 0.00074776414 0.0012806791 -0.00018146691 0.0011440802 -389.28304 0 1057000 -389.28304 -389.28304 5.0330524e-05 -0.00025542875 0.00061091325 -0.00020449293 -389.28304 0 1057041 -389.28304 -389.28304 -0.00012750838 -6.3537024e-05 -0.00026009525 -5.8892875e-05 -389.28304 0 Loop time of 0.426343 on 1 procs for 607 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 = -389.279822004 -389.283039847 -389.283039847 Force two-norm initial, final = 0.539906 3.36419e-07 Force max component initial, final = 0.496876 3.09024e-07 Final line search alpha, max atom move = 1 3.09024e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34525 | 0.34525 | 0.34525 | 0.0 | 80.98 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 4.34 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 3.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.13 Other | | 0.04686 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1057041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057041 -389.17582 -389.17582 292.78231 151.59994 54.209908 672.5371 -389.17582 0 1057100 -389.18206 -389.18206 -19.824121 -0.89826414 -30.32963 -28.24447 -389.18206 0 1057200 -389.18232 -389.18232 -0.51601036 0.17827526 -0.2580596 -1.4682467 -389.18232 0 1057300 -389.18232 -389.18232 0.79282303 0.73884673 1.2243765 0.4152459 -389.18232 0 1057400 -389.18232 -389.18232 -0.72004004 -2.7794928 1.4080945 -0.78872174 -389.18232 0 1057500 -389.18232 -389.18232 -0.21624869 0.089840037 -0.40829268 -0.33029341 -389.18232 0 1057600 -389.18232 -389.18232 -0.096232427 -0.34232231 -0.14725073 0.20087576 -389.18232 0 1057700 -389.18232 -389.18232 -0.076631083 -0.027943806 -0.063555306 -0.13839414 -389.18232 0 1057800 -389.18232 -389.18232 -0.027419266 0.048485909 -0.04006676 -0.090676946 -389.18232 0 1057900 -389.18232 -389.18232 0.0017026106 0.0014622314 0.0011762485 0.0024693518 -389.18232 0 1057923 -389.18232 -389.18232 0.00020734262 0.0015780283 0.00063216633 -0.0015881667 -389.18232 0 Loop time of 0.588912 on 1 procs for 882 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 = -389.175815371 -389.182322379 -389.182322379 Force two-norm initial, final = 0.870591 2.77242e-06 Force max component initial, final = 0.799085 1.8868e-06 Final line search alpha, max atom move = 1 1.8868e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47365 | 0.47365 | 0.47365 | 0.0 | 80.43 Neigh | 0.031562 | 0.031562 | 0.031562 | 0.0 | 5.36 Comm | 0.021025 | 0.021025 | 0.021025 | 0.0 | 3.57 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.15 Other | | 0.06164 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1057923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057923 -389.06522 -389.06522 375.57519 211.15604 95.981389 819.58813 -389.06522 0 1058000 -389.07398 -389.07398 11.492002 13.642904 8.781907 12.051195 -389.07398 0 1058100 -389.07414 -389.07414 -3.4558085 1.8225538 -9.9195259 -2.2704533 -389.07414 0 1058200 -389.07415 -389.07415 -0.078668315 -0.21660818 0.11181766 -0.13121442 -389.07415 0 1058300 -389.07415 -389.07415 -0.021333104 -0.056108689 0.15415042 -0.16204105 -389.07415 0 1058400 -389.07415 -389.07415 0.00047627559 -0.012783612 0.0089428308 0.0052696079 -389.07415 0 1058500 -389.07415 -389.07415 -0.0025434622 -0.0032802622 -0.0023721531 -0.0019779713 -389.07415 0 1058600 -389.07415 -389.07415 9.0206571e-05 3.2599612e-06 0.00024863141 1.8728339e-05 -389.07415 0 1058700 -389.07415 -389.07415 -5.1448662e-08 -3.8758097e-07 -5.3922119e-07 7.7245618e-07 -389.07415 0 1058781 -389.07415 -389.07415 -2.8522615e-08 -2.765663e-08 -3.1373495e-08 -2.653772e-08 -389.07415 0 Loop time of 0.953799 on 1 procs for 858 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065215685 -389.074147313 -389.074147313 Force two-norm initial, final = 1.06348 6.50855e-11 Force max component initial, final = 0.974252 3.73126e-11 Final line search alpha, max atom move = 1 3.73126e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.779 | 0.779 | 0.779 | 0.0 | 81.67 Neigh | 0.05482 | 0.05482 | 0.05482 | 0.0 | 5.75 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 3.93 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.08154 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1058781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058781 -388.95355 -388.95355 375.59202 225.58151 90.404398 810.79016 -388.95355 0 1058800 -388.96129 -388.96129 49.396722 71.374024 14.009996 62.806144 -388.96129 0 1058900 -388.96204 -388.96204 -0.25653424 -1.6151113 -0.4954686 1.3409772 -388.96204 0 1059000 -388.96205 -388.96205 -1.208309 -0.67583361 -1.2801378 -1.6689556 -388.96205 0 1059100 -388.96206 -388.96206 -0.18286198 1.0659363 0.62490217 -2.2394245 -388.96206 0 1059200 -388.96206 -388.96206 -0.0011531688 -0.0012806627 0.0015548446 -0.0037336883 -388.96206 0 1059300 -388.96206 -388.96206 0.0004931432 -0.0024395156 0.0038985512 2.0394044e-05 -388.96206 0 1059400 -388.96206 -388.96206 -6.499631e-05 -0.00014299827 -1.3900395e-05 -3.8090261e-05 -388.96206 0 1059500 -388.96206 -388.96206 4.2415718e-09 5.0571682e-07 -5.313214e-07 3.8329294e-08 -388.96206 0 1059528 -388.96206 -388.96206 3.4073124e-08 7.6807456e-07 -8.4627944e-07 1.8042425e-07 -388.96206 0 Loop time of 0.687793 on 1 procs for 747 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953545142 -388.962055296 -388.962055296 Force two-norm initial, final = 1.05968 1.71296e-09 Force max component initial, final = 0.96437 1.00705e-09 Final line search alpha, max atom move = 1 1.00705e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 74.40 Neigh | 0.03127 | 0.03127 | 0.03127 | 0.0 | 4.55 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.12 Other | | 0.124 | | | 18.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 87 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 : 1059528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059528 -388.84393 -388.84393 493.91037 385.49416 176.86977 919.36717 -388.84393 0 1059600 -388.85476 -388.85476 -29.126412 -10.554091 -8.1745683 -68.650577 -388.85476 0 1059700 -388.85491 -388.85491 1.3595408 1.6161603 1.1662665 1.2961956 -388.85491 0 1059800 -388.85492 -388.85492 1.4898619 -0.69077214 4.1552221 1.0051357 -388.85492 0 1059900 -388.85492 -388.85492 0.068212272 0.082254366 0.060910936 0.061471514 -388.85492 0 1060000 -388.85492 -388.85492 -0.13058222 -0.1505393 -0.12928393 -0.11192344 -388.85492 0 1060100 -388.85492 -388.85492 -0.0024605316 -0.0023138706 -0.0023886117 -0.0026791126 -388.85492 0 1060200 -388.85492 -388.85492 -2.1425429e-06 -3.3743201e-06 1.0238345e-08 -3.063547e-06 -388.85492 0 1060202 -388.85492 -388.85492 -2.4715506e-06 8.2789004e-06 -2.0575522e-05 4.8819703e-06 -388.85492 0 Loop time of 0.766463 on 1 procs for 674 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 = -388.843934242 -388.854922136 -388.854922136 Force two-norm initial, final = 1.25596 2.80526e-08 Force max component initial, final = 1.0941 2.45023e-08 Final line search alpha, max atom move = 1 2.45023e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53131 | 0.53131 | 0.53131 | 0.0 | 69.32 Neigh | 0.062061 | 0.062061 | 0.062061 | 0.0 | 8.10 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 2.22 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.08 Other | | 0.1553 | | | 20.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1060202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060202 -388.7481 -388.7481 451.08329 308.65257 163.30833 881.28897 -388.7481 0 1060300 -388.75965 -388.75965 -109.08846 43.747756 -238.81181 -132.20132 -388.75965 0 1060400 -388.75975 -388.75975 -0.11882495 -0.13417014 -0.026335848 -0.19596886 -388.75975 0 1060500 -388.75975 -388.75975 0.43416265 1.7821106 -0.2051175 -0.27450516 -388.75975 0 1060600 -388.75975 -388.75975 -0.42348065 0.28967079 -0.53639563 -1.0237171 -388.75975 0 1060700 -388.75975 -388.75975 0.00078381191 0.001087812 0.0041811883 -0.0029175646 -388.75975 0 1060800 -388.75975 -388.75975 -0.0020467109 -0.0043544403 -0.0010271886 -0.00075850366 -388.75975 0 1060900 -388.75975 -388.75975 -0.00017250611 -0.00023890977 -0.0001706009 -0.00010800765 -388.75975 0 1061000 -388.75975 -388.75975 -1.5188657e-08 -6.4400851e-08 -1.0954274e-08 2.9789156e-08 -388.75975 0 1061100 -388.75975 -388.75975 -5.7571392e-08 -1.4664846e-08 -6.9058585e-08 -8.8990744e-08 -388.75975 0 1061141 -388.75975 -388.75975 4.5696145e-09 5.202432e-09 6.7143842e-09 1.7920272e-09 -388.75975 0 Loop time of 0.85689 on 1 procs for 939 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 = -388.74810471 -388.759748932 -388.759748932 Force two-norm initial, final = 1.1757 1.21618e-11 Force max component initial, final = 1.04958 8.00304e-12 Final line search alpha, max atom move = 1 8.00304e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71693 | 0.71693 | 0.71693 | 0.0 | 83.67 Neigh | 0.031662 | 0.031662 | 0.031662 | 0.0 | 3.69 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 2.49 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.08597 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 94 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 : 1061141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061141 -388.77881 -388.77881 4.0523835 38.264286 36.395027 -62.502163 -388.77881 0 1061200 -388.77899 -388.77899 -7.97195 -11.644259 -7.0460813 -5.2255097 -388.77899 0 1061300 -388.77899 -388.77899 0.099007779 0.20305605 -0.52573057 0.61969786 -388.77899 0 1061400 -388.77899 -388.77899 0.025987297 -0.0088948651 -0.072038305 0.15889506 -388.77899 0 1061500 -388.77899 -388.77899 0.00034005482 0.000549221 1.2614879e-05 0.00045832857 -388.77899 0 1061600 -388.77899 -388.77899 -0.0005296224 0.0063349016 0.0011898374 -0.0091136062 -388.77899 0 1061700 -388.77899 -388.77899 -2.3049982e-05 -8.0623896e-05 -8.2101833e-06 1.9684133e-05 -388.77899 0 1061800 -388.77899 -388.77899 -2.2618587e-06 -2.1113862e-06 -1.7729433e-06 -2.9012466e-06 -388.77899 0 1061900 -388.77899 -388.77899 -9.0017136e-08 -4.7840398e-09 -1.0281474e-07 -1.6245263e-07 -388.77899 0 1061950 -388.77899 -388.77899 -1.0095579e-08 -1.2452082e-08 -8.7646216e-09 -9.0700331e-09 -388.77899 0 Loop time of 0.675113 on 1 procs for 809 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 = -388.778812964 -388.778993963 -388.778993963 Force two-norm initial, final = 0.105399 2.54114e-11 Force max component initial, final = 0.0745033 1.48414e-11 Final line search alpha, max atom move = 1 1.48414e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55896 | 0.55896 | 0.55896 | 0.0 | 82.80 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.04 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 2.61 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.11 Other | | 0.08378 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061950 -388.69219 -388.69219 401.92598 334.92431 123.44623 747.40738 -388.69219 0 1062000 -388.70179 -388.70179 55.718713 121.39093 98.98562 -53.220411 -388.70179 0 1062100 -388.70286 -388.70286 -20.366977 -30.685938 -23.991515 -6.4234787 -388.70286 0 1062200 -388.703 -388.703 -13.863051 -13.058811 -14.760561 -13.769781 -388.703 0 1062300 -388.70301 -388.70301 -2.2505189 -2.3007113 -2.9562892 -1.4945562 -388.70301 0 1062400 -388.70301 -388.70301 -0.14952948 0.17689271 -0.32844724 -0.29703392 -388.70301 0 1062500 -388.70301 -388.70301 0.018491017 0.046117322 -0.0067116677 0.016067396 -388.70301 0 1062600 -388.70301 -388.70301 0.065257272 0.10191104 0.05670533 0.037155444 -388.70301 0 1062700 -388.70301 -388.70301 0.024884965 0.025767811 0.021876451 0.027010633 -388.70301 0 1062800 -388.70301 -388.70301 0.0011831126 -0.0084327655 -0.01213867 0.024120773 -388.70301 0 1062900 -388.70301 -388.70301 -0.00051417648 -0.00023737529 -0.00053669976 -0.00076845439 -388.70301 0 1063000 -388.70301 -388.70301 -6.080984e-06 -0.00031730015 -0.00045787854 0.00075693575 -388.70301 0 1063100 -388.70301 -388.70301 -3.1961991e-06 6.707095e-05 -2.72683e-05 -4.9391247e-05 -388.70301 0 1063200 -388.70301 -388.70301 -6.2022163e-08 -2.5535918e-08 -1.8166118e-07 2.1130607e-08 -388.70301 0 1063300 -388.70301 -388.70301 -9.3382925e-09 -5.7040344e-08 8.1379482e-09 2.0887518e-08 -388.70301 0 1063400 -388.70301 -388.70301 -5.0388355e-08 -4.8080382e-08 -4.2852934e-08 -6.0231748e-08 -388.70301 0 1063416 -388.70301 -388.70301 -8.5499301e-09 -1.0153716e-08 -6.9131931e-09 -8.5828812e-09 -388.70301 0 Loop time of 1.11975 on 1 procs for 1466 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 = -388.692192421 -388.703013611 -388.703013611 Force two-norm initial, final = 1.02591 1.9018e-11 Force max component initial, final = 0.890872 1.21145e-11 Final line search alpha, max atom move = 1 1.21145e-11 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79063 | 0.79063 | 0.79063 | 0.0 | 70.61 Neigh | 0.17568 | 0.17568 | 0.17568 | 0.0 | 15.69 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 3.39 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.03 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.12 Other | | 0.1138 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 268 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063416 -388.63833 -388.63833 333.79994 331.63028 103.37397 566.39557 -388.63833 0 1063500 -388.64991 -388.64991 52.739252 148.19294 -45.837154 55.861968 -388.64991 0 1063600 -388.65047 -388.65047 -3.4906943 -8.8293454 3.5554309 -5.1981685 -388.65047 0 1063700 -388.6505 -388.6505 -0.9668769 1.8402101 -0.59150518 -4.1493356 -388.6505 0 1063800 -388.6505 -388.6505 -0.32682929 -0.67225138 -0.1126255 -0.19561098 -388.6505 0 1063900 -388.6505 -388.6505 -0.039993323 -0.072919439 0.0018067185 -0.048867249 -388.6505 0 1064000 -388.6505 -388.6505 -0.00014195153 0.00013188532 -0.00028980133 -0.00026793857 -388.6505 0 1064100 -388.6505 -388.6505 -1.038173e-06 1.6265693e-05 -3.1953148e-05 1.2572936e-05 -388.6505 0 1064116 -388.6505 -388.6505 -0.00022962419 -0.00025626666 -0.00021236094 -0.00022024497 -388.6505 0 Loop time of 0.669546 on 1 procs for 700 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638326015 -388.650500799 -388.650500799 Force two-norm initial, final = 0.824401 4.76868e-07 Force max component initial, final = 0.675789 3.06169e-07 Final line search alpha, max atom move = 1 3.06169e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51876 | 0.51876 | 0.51876 | 0.0 | 77.48 Neigh | 0.038828 | 0.038828 | 0.038828 | 0.0 | 5.80 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 6.07 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.09 Other | | 0.07055 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 131 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 : 1064116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064116 -388.61007 -388.61007 258.68343 298.53566 70.152683 407.36194 -388.61007 0 1064200 -388.6174 -388.6174 -6.1595052 -13.210978 1.2930453 -6.5605827 -388.6174 0 1064300 -388.61773 -388.61773 -2.878489 -4.4974571 -0.27694519 -3.8610648 -388.61773 0 1064400 -388.61774 -388.61774 -2.7254432 -1.9576128 -2.6379499 -3.5807668 -388.61774 0 1064500 -388.61774 -388.61774 0.42958317 0.31242348 0.56387122 0.41245481 -388.61774 0 1064600 -388.61774 -388.61774 0.43442508 0.40913289 0.4893583 0.40478406 -388.61774 0 1064700 -388.61774 -388.61774 0.52902499 0.4911063 0.66245274 0.43351595 -388.61774 0 1064800 -388.61774 -388.61774 0.40565193 0.46702243 0.33570577 0.41422759 -388.61774 0 1064900 -388.61774 -388.61774 -0.014809835 0.00024697398 -0.012386442 -0.032290038 -388.61774 0 1064979 -388.61774 -388.61774 -0.014700983 -0.017324844 -0.013748179 -0.013029924 -388.61774 0 Loop time of 0.672368 on 1 procs for 863 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 = -388.610065232 -388.617739023 -388.617739023 Force two-norm initial, final = 0.633332 3.0729e-05 Force max component initial, final = 0.486663 2.07163e-05 Final line search alpha, max atom move = 1 2.07163e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51791 | 0.51791 | 0.51791 | 0.0 | 77.03 Neigh | 0.060807 | 0.060807 | 0.060807 | 0.0 | 9.04 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 3.06 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.07214 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064979 -388.59708 -388.59708 339.39992 422.87955 96.064494 499.25573 -388.59708 0 1065000 -388.60315 -388.60315 -231.45688 -233.45821 -78.320112 -382.59233 -388.60315 0 1065100 -388.61609 -388.61609 -65.837992 -162.78145 19.476016 -54.208541 -388.61609 0 1065200 -388.61727 -388.61727 -0.96921096 -1.5782656 -0.45399765 -0.87536963 -388.61727 0 1065300 -388.6173 -388.6173 -0.99946586 -0.91920151 -1.4092085 -0.66998755 -388.6173 0 1065400 -388.61731 -388.61731 -0.20398605 -0.20115662 -0.19788063 -0.2129209 -388.61731 0 1065500 -388.61731 -388.61731 -0.11578771 0.065448503 -0.26231687 -0.15049476 -388.61731 0 1065600 -388.61731 -388.61731 -0.19639174 -0.30320682 -0.050654858 -0.23531355 -388.61731 0 1065700 -388.61731 -388.61731 -0.049999405 -0.053246999 -0.055281797 -0.041469419 -388.61731 0 1065800 -388.61731 -388.61731 0.0035086612 0.0035281794 0.0036496415 0.0033481627 -388.61731 0 1065888 -388.61731 -388.61731 -1.6613727e-05 -7.8289078e-06 -8.6606461e-06 -3.3351628e-05 -388.61731 0 Loop time of 0.79301 on 1 procs for 909 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 = -388.597083671 -388.617305329 -388.617305329 Force two-norm initial, final = 0.807232 1.63965e-07 Force max component initial, final = 0.597064 3.98765e-08 Final line search alpha, max atom move = 1 3.98765e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61348 | 0.61348 | 0.61348 | 0.0 | 77.36 Neigh | 0.067921 | 0.067921 | 0.067921 | 0.0 | 8.56 Comm | 0.039283 | 0.039283 | 0.039283 | 0.0 | 4.95 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.18 Other | | 0.07075 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065888 -388.63008 -388.63008 216.58004 205.70963 148.56254 295.46793 -388.63008 0 1065900 -388.63137 -388.63137 -24.460702 -27.1535 -23.238996 -22.98961 -388.63137 0 1066000 -388.63218 -388.63218 -13.5535 12.536944 8.0512575 -61.248703 -388.63218 0 1066100 -388.63223 -388.63223 -0.48691033 -0.70601442 0.066466425 -0.82118298 -388.63223 0 1066200 -388.63223 -388.63223 0.34965304 0.24451475 0.15068741 0.65375695 -388.63223 0 1066292 -388.63223 -388.63223 0.020949246 0.059470671 0.013668795 -0.010291727 -388.63223 0 Loop time of 0.269863 on 1 procs for 404 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 = -388.63008262 -388.632233451 -388.632233451 Force two-norm initial, final = 0.474443 8.29413e-05 Force max component initial, final = 0.354314 7.13532e-05 Final line search alpha, max atom move = 1 7.13532e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20864 | 0.20864 | 0.20864 | 0.0 | 77.31 Neigh | 0.022393 | 0.022393 | 0.022393 | 0.0 | 8.30 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 3.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.15 Other | | 0.02818 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1066292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066292 -388.64182 -388.64182 94.40038 105.09686 43.491814 134.61247 -388.64182 0 1066300 -388.642 -388.642 9.6192736 10.496839 11.234173 7.1268091 -388.642 0 1066400 -388.64218 -388.64218 1.7040506 -0.068642712 3.337292 1.8435026 -388.64218 0 1066500 -388.64218 -388.64218 0.14529759 0.12781927 -0.016750118 0.32482362 -388.64218 0 1066600 -388.64218 -388.64218 0.19074694 0.16709476 0.17067566 0.23447041 -388.64218 0 1066700 -388.64218 -388.64218 0.27835315 0.23617767 0.30903765 0.28984413 -388.64218 0 1066730 -388.64218 -388.64218 -0.04785556 -0.046744519 -0.052536199 -0.044285964 -388.64218 0 Loop time of 0.287733 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641815307 -388.642183197 -388.642183197 Force two-norm initial, final = 0.214671 9.99446e-05 Force max component initial, final = 0.161527 6.30563e-05 Final line search alpha, max atom move = 1 6.30563e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22992 | 0.22992 | 0.22992 | 0.0 | 79.91 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 5.29 Comm | 0.010627 | 0.010627 | 0.010627 | 0.0 | 3.69 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.14 Other | | 0.03148 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 39 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 : 1066730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066730 -388.64217 -388.64217 -0.13552843 -0.15459962 -0.07816622 -0.17381946 -388.64217 0 1066800 -388.64217 -388.64217 5.0061489e-05 0.00014127382 9.2132817e-06 -3.0263736e-07 -388.64217 0 1066838 -388.64217 -388.64217 -0.00032259108 -1.6218753e-05 0.00078085598 -0.0017324105 -388.64217 0 Loop time of 0.0614171 on 1 procs for 108 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 = -388.642171892 -388.642171892 -388.642171892 Force two-norm initial, final = 0.000296774 2.30455e-06 Force max component initial, final = 0.000208624 2.0793e-06 Final line search alpha, max atom move = 1 2.0793e-06 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052524 | 0.052524 | 0.052524 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 3.33 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.17 Other | | 0.006732 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066838 -388.63188 -388.63188 -86.640043 -99.990275 -36.350587 -123.57927 -388.63188 0 1066900 -388.63218 -388.63218 -0.680939 -0.40217607 3.98471 -5.6253509 -388.63218 0 1067000 -388.6322 -388.6322 -0.81715444 -1.1731959 -0.4004146 -0.87785284 -388.6322 0 1067100 -388.63221 -388.63221 -0.17925281 -0.22930958 -0.19290022 -0.11554864 -388.63221 0 1067200 -388.63221 -388.63221 -0.050939546 -0.52350481 0.89296042 -0.52227425 -388.63221 0 1067300 -388.63221 -388.63221 -0.0015393814 -0.016884628 0.0056091979 0.0066572858 -388.63221 0 1067400 -388.63221 -388.63221 -0.00097175535 -0.0001562385 -0.001690793 -0.0010682346 -388.63221 0 1067500 -388.63221 -388.63221 -1.7378711e-05 -3.1389997e-05 -1.4849388e-05 -5.8967484e-06 -388.63221 0 1067534 -388.63221 -388.63221 -8.008781e-06 -7.2662732e-06 -1.0855759e-05 -5.9043112e-06 -388.63221 0 Loop time of 0.581825 on 1 procs for 696 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 = -388.631880171 -388.632205324 -388.632205324 Force two-norm initial, final = 0.198578 1.72986e-08 Force max component initial, final = 0.148324 1.30262e-08 Final line search alpha, max atom move = 1 1.30262e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47533 | 0.47533 | 0.47533 | 0.0 | 81.70 Neigh | 0.0076423 | 0.0076423 | 0.0076423 | 0.0 | 1.31 Comm | 0.035454 | 0.035454 | 0.035454 | 0.0 | 6.09 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.06259 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1067534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067534 -388.61518 -388.61518 -217.54557 -209.27306 -157.02126 -286.34239 -388.61518 0 1067600 -388.61713 -388.61713 64.69288 43.586366 29.239682 121.25259 -388.61713 0 1067700 -388.61732 -388.61732 0.73182645 1.2074492 0.015160774 0.97286932 -388.61732 0 1067800 -388.61733 -388.61733 1.3502398 2.9052772 1.7978234 -0.65238103 -388.61733 0 1067900 -388.61733 -388.61733 -0.46209854 -3.234182 2.3918083 -0.54392198 -388.61733 0 1068000 -388.61733 -388.61733 0.24923109 0.22060242 0.28287563 0.24421521 -388.61733 0 1068100 -388.61733 -388.61733 -0.015735068 0.038807128 -0.0085192752 -0.077493058 -388.61733 0 1068200 -388.61733 -388.61733 -0.001446831 -0.0015748255 -0.0013737015 -0.0013919661 -388.61733 0 1068300 -388.61733 -388.61733 -8.2500383e-08 -1.3178026e-07 -3.6786493e-08 -7.8934392e-08 -388.61733 0 1068400 -388.61733 -388.61733 1.3295046e-07 3.1432061e-07 1.9666125e-07 -1.1213049e-07 -388.61733 0 1068500 -388.61733 -388.61733 7.8314779e-09 -2.162061e-09 1.4564485e-08 1.109201e-08 -388.61733 0 1068600 -388.61733 -388.61733 -1.998636e-10 2.9020925e-10 -4.4869947e-10 -4.4110058e-10 -388.61733 0 1068631 -388.61733 -388.61733 -3.8202915e-09 -3.5898533e-09 -7.4572198e-09 -4.1380127e-10 -388.61733 0 Loop time of 0.869651 on 1 procs for 1097 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 = -388.61517986 -388.617334454 -388.617334454 Force two-norm initial, final = 0.472064 1.01686e-11 Force max component initial, final = 0.343595 8.94166e-12 Final line search alpha, max atom move = 1 8.94166e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70431 | 0.70431 | 0.70431 | 0.0 | 80.99 Neigh | 0.056595 | 0.056595 | 0.056595 | 0.0 | 6.51 Comm | 0.023599 | 0.023599 | 0.023599 | 0.0 | 2.71 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.11 Other | | 0.08398 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1068631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068631 -388.6034 -388.6034 -400.77742 -493.97425 -145.56342 -562.79459 -388.6034 0 1068700 -388.61533 -388.61533 23.572819 13.534504 0.59853986 56.585412 -388.61533 0 1068800 -388.61865 -388.61865 -2.5761601 -0.53470724 -5.0384093 -2.1553639 -388.61865 0 1068900 -388.61879 -388.61879 2.1093689 5.0498349 -0.34173749 1.6200094 -388.61879 0 1069000 -388.6188 -388.6188 -0.0046088272 0.026029961 -0.039928945 7.2501763e-05 -388.6188 0 1069100 -388.6188 -388.6188 0.003108245 -1.0312261 0.63425145 0.40629941 -388.6188 0 1069200 -388.6188 -388.6188 0.043493746 0.047041187 0.033046319 0.050393734 -388.6188 0 1069300 -388.6188 -388.6188 4.0390294e-06 5.4474057e-05 -2.9876852e-05 -1.2480116e-05 -388.6188 0 1069400 -388.6188 -388.6188 1.5571387e-06 -1.7096034e-06 9.4954347e-06 -3.1144152e-06 -388.6188 0 1069500 -388.6188 -388.6188 1.0042086e-08 1.0141423e-08 1.1674995e-08 8.3098391e-09 -388.6188 0 1069542 -388.6188 -388.6188 8.1866569e-09 3.4869849e-09 8.4397969e-09 1.2633189e-08 -388.6188 0 Loop time of 0.723181 on 1 procs for 911 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 = -388.603398449 -388.618804199 -388.618804199 Force two-norm initial, final = 0.925778 2.26725e-11 Force max component initial, final = 0.674768 1.51471e-11 Final line search alpha, max atom move = 1 1.51471e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54312 | 0.54312 | 0.54312 | 0.0 | 75.10 Neigh | 0.074432 | 0.074432 | 0.074432 | 0.0 | 10.29 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 3.08 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.08229 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069542 -388.63655 -388.63655 -373.95082 -373.62695 -106.22242 -642.00311 -388.63655 0 1069600 -388.64899 -388.64899 20.930787 51.759271 19.408862 -8.3757704 -388.64899 0 1069700 -388.65034 -388.65034 16.415701 15.484592 24.50816 9.254351 -388.65034 0 1069800 -388.65043 -388.65043 -0.72193636 -0.45127307 -0.87897418 -0.83556182 -388.65043 0 1069900 -388.65044 -388.65044 -0.31774125 -0.017576247 -0.69222787 -0.24341963 -388.65044 0 1070000 -388.65044 -388.65044 -0.19905935 -0.23239503 -0.16909821 -0.19568482 -388.65044 0 1070100 -388.65044 -388.65044 -0.29715571 -0.10110302 -0.42794339 -0.36242073 -388.65044 0 1070200 -388.65044 -388.65044 -0.10676162 -0.074053186 -0.18239734 -0.063834345 -388.65044 0 1070300 -388.65044 -388.65044 0.016546099 -0.025336413 0.088978379 -0.01400367 -388.65044 0 1070400 -388.65044 -388.65044 -9.492333e-05 -5.8021476e-05 -0.00011350953 -0.00011323898 -388.65044 0 1070427 -388.65044 -388.65044 -3.4170931e-06 9.697079e-05 -0.00015661725 4.9395183e-05 -388.65044 0 Loop time of 0.796768 on 1 procs for 885 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 = -388.636548604 -388.650435847 -388.650435847 Force two-norm initial, final = 0.915246 2.37676e-07 Force max component initial, final = 0.76805 1.87056e-07 Final line search alpha, max atom move = 1 1.87056e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65147 | 0.65147 | 0.65147 | 0.0 | 81.76 Neigh | 0.061553 | 0.061553 | 0.061553 | 0.0 | 7.73 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 2.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.11 Other | | 0.06115 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 129 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 : 1070427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070427 -388.69211 -388.69211 -374.8431 -330.61223 -102.4594 -691.45767 -388.69211 0 1070500 -388.70368 -388.70368 -40.347861 -62.708285 -60.08868 1.7533821 -388.70368 0 1070600 -388.70431 -388.70431 2.7021327 2.4680982 14.679642 -9.0413421 -388.70431 0 1070700 -388.70432 -388.70432 -0.11464646 -0.69055242 -0.29760515 0.6442182 -388.70432 0 1070800 -388.70432 -388.70432 0.14680746 0.098501508 0.084951627 0.25696923 -388.70432 0 1070900 -388.70432 -388.70432 0.22456392 0.21682402 0.20009919 0.25676856 -388.70432 0 1070986 -388.70432 -388.70432 0.003153978 0.0043682019 0.0033426463 0.0017510857 -388.70432 0 Loop time of 0.388435 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692109615 -388.704322113 -388.704322113 Force two-norm initial, final = 0.947682 1.27079e-05 Force max component initial, final = 0.826065 5.21197e-06 Final line search alpha, max atom move = 1 5.21197e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29616 | 0.29616 | 0.29616 | 0.0 | 76.24 Neigh | 0.037894 | 0.037894 | 0.037894 | 0.0 | 9.76 Comm | 0.014477 | 0.014477 | 0.014477 | 0.0 | 3.73 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.15 Other | | 0.03924 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 112 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 : 1070986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070986 -388.77096 -388.77096 -300.71033 -301.91449 -113.93242 -486.28407 -388.77096 0 1071000 -388.77772 -388.77772 127.66 431.66656 57.877916 -106.56446 -388.77772 0 1071100 -388.7805 -388.7805 -3.251324 -0.56822908 -9.1846856 -0.0010572057 -388.7805 0 1071200 -388.78053 -388.78053 1.2441238 0.65891186 1.5485195 1.5249401 -388.78053 0 1071300 -388.78053 -388.78053 0.27539156 0.39250395 -0.25248637 0.68615711 -388.78053 0 1071400 -388.78053 -388.78053 0.20251418 0.12349214 0.30869519 0.17535521 -388.78053 0 1071500 -388.78053 -388.78053 0.0056661898 0.013029281 0.0034866123 0.00048267638 -388.78053 0 1071600 -388.78053 -388.78053 0.033866313 0.052441658 0.045761428 0.0033958512 -388.78053 0 1071700 -388.78053 -388.78053 6.2576577e-05 -0.00075216847 -0.00042129975 0.001361198 -388.78053 0 1071729 -388.78053 -388.78053 -0.00023619739 -0.00012526815 -0.00048524706 -9.8076958e-05 -388.78053 0 Loop time of 0.675224 on 1 procs for 743 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 = -388.770957621 -388.780531924 -388.780531924 Force two-norm initial, final = 0.730043 1.97591e-06 Force max component initial, final = 0.58024 5.78399e-07 Final line search alpha, max atom move = 1 5.78399e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48574 | 0.48574 | 0.48574 | 0.0 | 71.94 Neigh | 0.071987 | 0.071987 | 0.071987 | 0.0 | 10.66 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.73 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.09823 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 119 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 : 1071729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071729 -388.8636 -388.8636 -346.28803 -268.22361 -211.14152 -559.49898 -388.8636 0 1071800 -388.87311 -388.87311 -2.1168159 -1.0601515 -0.88884534 -4.4014508 -388.87311 0 1071900 -388.87347 -388.87347 0.7626886 3.4688918 -0.071638983 -1.109187 -388.87347 0 1072000 -388.87347 -388.87347 0.84510691 0.96842999 1.1719789 0.39491189 -388.87347 0 1072100 -388.87347 -388.87347 0.00013566761 -0.0088427012 0.001241375 0.008008329 -388.87347 0 1072200 -388.87347 -388.87347 -0.012230285 0.013727896 -0.071666901 0.021248149 -388.87347 0 1072300 -388.87347 -388.87347 -0.013814274 -0.025092839 -0.010945816 -0.0054041657 -388.87347 0 1072400 -388.87347 -388.87347 0.0014971554 0.0025576953 0.0012057401 0.00072803082 -388.87347 0 1072500 -388.87347 -388.87347 0.00021614285 0.00022041471 0.00021503774 0.00021297609 -388.87347 0 1072600 -388.87347 -388.87347 -4.8183304e-06 -1.6901152e-07 -1.0738937e-05 -3.5470423e-06 -388.87347 0 1072700 -388.87347 -388.87347 8.561016e-10 2.7705137e-10 -8.7174039e-10 3.1629938e-09 -388.87347 0 1072729 -388.87347 -388.87347 -1.835086e-09 -2.5424732e-09 9.7998987e-10 -3.9427746e-09 -388.87347 0 Loop time of 0.654392 on 1 procs for 1000 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.863602531 -388.873473585 -388.873473585 Force two-norm initial, final = 0.821929 9.57786e-12 Force max component initial, final = 0.666974 4.69984e-12 Final line search alpha, max atom move = 1 4.69984e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51507 | 0.51507 | 0.51507 | 0.0 | 78.71 Neigh | 0.048419 | 0.048419 | 0.048419 | 0.0 | 7.40 Comm | 0.02374 | 0.02374 | 0.02374 | 0.0 | 3.63 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.14 Other | | 0.06609 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 139 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072729 -388.97362 -388.97362 -530.92402 -411.41134 -223.92119 -957.43954 -388.97362 0 1072800 -388.99035 -388.99035 -47.727692 -48.4856 -73.325179 -21.372296 -388.99035 0 1072900 -388.99133 -388.99133 -0.9271179 -3.2241999 1.6761981 -1.2333519 -388.99133 0 1073000 -388.99143 -388.99143 -5.4482382 -1.7987082 -7.8922624 -6.6537439 -388.99143 0 1073100 -388.99144 -388.99144 2.8484649 2.4468895 3.2864463 2.8120589 -388.99144 0 1073200 -388.99144 -388.99144 0.29405603 0.023013035 0.24256039 0.61659467 -388.99144 0 1073300 -388.99144 -388.99144 0.058277705 0.073635045 0.060065599 0.041132472 -388.99144 0 1073400 -388.99144 -388.99144 0.033540759 0.0359985 0.021647996 0.042975782 -388.99144 0 1073500 -388.99144 -388.99144 -0.00061592912 -0.0099368822 -0.0026572505 0.010746345 -388.99144 0 1073600 -388.99144 -388.99144 -4.0384306e-06 4.839231e-06 -1.5377308e-06 -1.5416792e-05 -388.99144 0 1073700 -388.99144 -388.99144 -1.4025945e-05 -5.1584104e-06 -4.9950288e-05 1.3030863e-05 -388.99144 0 1073704 -388.99144 -388.99144 -2.8031861e-07 -1.2305702e-06 -2.6053277e-06 2.9949421e-06 -388.99144 0 Loop time of 0.986155 on 1 procs for 975 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973619678 -388.991438878 -388.991438878 Force two-norm initial, final = 1.30826 1.11781e-08 Force max component initial, final = 1.14031 3.56743e-09 Final line search alpha, max atom move = 1 3.56743e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80193 | 0.80193 | 0.80193 | 0.0 | 81.32 Neigh | 0.05187 | 0.05187 | 0.05187 | 0.0 | 5.26 Comm | 0.023924 | 0.023924 | 0.023924 | 0.0 | 2.43 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.09 Other | | 0.1073 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073704 -389.113 -389.113 -370.12263 -176.84973 -109.2864 -824.23175 -389.113 0 1073800 -389.12341 -389.12341 -4.1345065 -2.5026658 -1.001486 -8.8993678 -389.12341 0 1073900 -389.12355 -389.12355 -3.7597395 -6.8496465 -0.19142417 -4.2381478 -389.12355 0 1074000 -389.12355 -389.12355 -2.4794743 -2.7288471 -1.0193055 -3.6902702 -389.12355 0 1074100 -389.12355 -389.12355 0.016848196 -0.015662769 0.032270652 0.033936705 -389.12355 0 1074200 -389.12355 -389.12355 -0.035315152 -0.042757352 -0.042824737 -0.020363366 -389.12355 0 1074300 -389.12355 -389.12355 0.093919365 0.13523739 0.10310668 0.043414025 -389.12355 0 1074400 -389.12355 -389.12355 0.0025506904 0.023861007 0.00096339234 -0.017172328 -389.12355 0 1074500 -389.12355 -389.12355 -0.00044381322 -0.00071580589 -0.00033131671 -0.00028431708 -389.12355 0 1074504 -389.12355 -389.12355 -0.00013037699 -0.0012536368 0.0012961518 -0.00043364604 -389.12355 0 Loop time of 0.793436 on 1 procs for 800 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 = -389.11299811 -389.123553959 -389.123553959 Force two-norm initial, final = 1.05789 2.3282e-06 Force max component initial, final = 0.980394 1.54066e-06 Final line search alpha, max atom move = 1 1.54066e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63928 | 0.63928 | 0.63928 | 0.0 | 80.57 Neigh | 0.057927 | 0.057927 | 0.057927 | 0.0 | 7.30 Comm | 0.019955 | 0.019955 | 0.019955 | 0.0 | 2.52 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.07534 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 89 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 : 1074504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074504 -389.24498 -389.24498 -265.82753 -64.899462 -49.778698 -682.80442 -389.24498 0 1074600 -389.25278 -389.25278 -5.2522719 13.285949 -16.037 -13.005766 -389.25278 0 1074700 -389.25283 -389.25283 2.8281606 1.9945546 3.8103378 2.6795892 -389.25283 0 1074800 -389.25283 -389.25283 0.57674397 -0.51603558 1.6880906 0.55817691 -389.25283 0 1074900 -389.25283 -389.25283 0.030562329 -0.28686776 0.11175362 0.26680113 -389.25283 0 1075000 -389.25283 -389.25283 0.007172884 0.017022355 0.026157062 -0.021660765 -389.25283 0 1075100 -389.25283 -389.25283 0.0022075644 -0.0040204754 -0.00055190005 0.011195069 -389.25283 0 1075200 -389.25283 -389.25283 0.0003829351 0.0012434465 -0.00074716077 0.00065251954 -389.25283 0 1075260 -389.25283 -389.25283 -0.00064442019 -0.00067750171 -0.00063824177 -0.00061751708 -389.25283 0 Loop time of 1.06143 on 1 procs for 756 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 = -389.244982129 -389.252832233 -389.252832233 Force two-norm initial, final = 0.867195 1.35118e-06 Force max component initial, final = 0.811612 8.04731e-07 Final line search alpha, max atom move = 1 8.04731e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90098 | 0.90098 | 0.90098 | 0.0 | 84.88 Neigh | 0.027999 | 0.027999 | 0.027999 | 0.0 | 2.64 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 3.64 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.07 Other | | 0.0929 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 1075260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075260 -389.36689 -389.36689 -258.03042 -102.5583 -71.162156 -600.37081 -389.36689 0 1075300 -389.373 -389.373 15.811466 -3.7380473 72.865711 -21.693265 -389.373 0 1075400 -389.37333 -389.37333 -21.467673 -25.665791 -14.869386 -23.867843 -389.37333 0 1075500 -389.37335 -389.37335 1.1920388 4.289959 -1.6341567 0.92031412 -389.37335 0 1075600 -389.37335 -389.37335 0.74930234 0.88856802 0.29312056 1.0662184 -389.37335 0 1075700 -389.37335 -389.37335 0.019508635 0.076650246 0.041922926 -0.060047266 -389.37335 0 1075800 -389.37335 -389.37335 -0.010366626 -0.029017739 -0.022224184 0.020142045 -389.37335 0 1075900 -389.37335 -389.37335 -0.0085170477 -0.0018481882 -0.00068858008 -0.023014375 -389.37335 0 1076000 -389.37335 -389.37335 -0.0016779853 -0.0047316505 0.0098480384 -0.010150344 -389.37335 0 1076100 -389.37335 -389.37335 0.00013695772 0.00010895917 0.00020817737 9.3736627e-05 -389.37335 0 1076200 -389.37335 -389.37335 -1.883412e-07 2.3564198e-06 -6.0214742e-06 3.1000308e-06 -389.37335 0 1076252 -389.37335 -389.37335 -3.4225419e-07 -2.6372501e-06 -3.7524875e-06 5.3629751e-06 -389.37335 0 Loop time of 1.38355 on 1 procs for 992 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 = -389.366886473 -389.373347205 -389.373347205 Force two-norm initial, final = 0.777123 8.42232e-09 Force max component initial, final = 0.713277 6.37263e-09 Final line search alpha, max atom move = 1 6.37263e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 79.29 Neigh | 0.053014 | 0.053014 | 0.053014 | 0.0 | 3.83 Comm | 0.0788 | 0.0788 | 0.0788 | 0.0 | 5.70 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.07 Other | | 0.1536 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1076252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076252 -389.47181 -389.47181 -117.04417 43.907166 -8.7702549 -386.26943 -389.47181 0 1076300 -389.47521 -389.47521 -24.013476 -29.082005 -28.790824 -14.1676 -389.47521 0 1076400 -389.4753 -389.4753 2.7541445 1.5522595 4.3575743 2.3525996 -389.4753 0 1076500 -389.4753 -389.4753 0.10585425 -0.5416113 0.66680359 0.19237045 -389.4753 0 1076600 -389.4753 -389.4753 -0.0042070463 0.0075879895 0.010657705 -0.030866833 -389.4753 0 1076700 -389.4753 -389.4753 -0.0057101958 -0.0063853709 -0.016338276 0.0055930598 -389.4753 0 1076800 -389.4753 -389.4753 -4.2870797e-07 -9.9808111e-06 -2.6084349e-05 3.4779036e-05 -389.4753 0 1076900 -389.4753 -389.4753 -5.2776837e-07 -3.9453027e-07 -4.6066977e-07 -7.2810507e-07 -389.4753 0 1077000 -389.4753 -389.4753 1.1280787e-08 1.4265046e-08 9.7783219e-09 9.7989936e-09 -389.4753 0 1077016 -389.4753 -389.4753 4.9923833e-09 6.5912392e-09 4.5197756e-09 3.866135e-09 -389.4753 0 Loop time of 1.03366 on 1 procs for 764 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 = -389.471805631 -389.475302758 -389.475302758 Force two-norm initial, final = 0.504855 1.43193e-11 Force max component initial, final = 0.458711 7.82366e-12 Final line search alpha, max atom move = 1 7.82366e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83299 | 0.83299 | 0.83299 | 0.0 | 80.59 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 2.44 Comm | 0.034676 | 0.034676 | 0.034676 | 0.0 | 3.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.1399 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1077016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077016 -389.54785 -389.54785 -57.583164 94.753131 39.249936 -306.75256 -389.54785 0 1077100 -389.54944 -389.54944 -0.80135344 5.0481078 1.3135998 -8.7657679 -389.54944 0 1077200 -389.54945 -389.54945 -1.0087115 0.21044804 -1.0857825 -2.1508 -389.54945 0 1077300 -389.54945 -389.54945 -0.030293549 -0.0083270631 -0.075996359 -0.0065572258 -389.54945 0 1077400 -389.54945 -389.54945 0.00021118369 -0.0057728509 0.0047006513 0.0017057507 -389.54945 0 1077500 -389.54945 -389.54945 -0.0012360995 -0.0012946031 -0.0011148475 -0.0012988477 -389.54945 0 1077535 -389.54945 -389.54945 0.0011441252 0.001569514 0.00085073619 0.0010121254 -389.54945 0 Loop time of 0.415286 on 1 procs for 519 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 = -389.547849352 -389.549447208 -389.549447208 Force two-norm initial, final = 0.407014 2.68089e-06 Force max component initial, final = 0.364197 1.86281e-06 Final line search alpha, max atom move = 1 1.86281e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32619 | 0.32619 | 0.32619 | 0.0 | 78.55 Neigh | 0.014516 | 0.014516 | 0.014516 | 0.0 | 3.50 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 5.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.13 Other | | 0.05223 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1077535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077535 -389.58929 -389.58929 -37.685645 46.854857 71.199921 -231.11171 -389.58929 0 1077600 -389.58984 -389.58984 3.6766994 3.8711683 6.3027763 0.8561535 -389.58984 0 1077700 -389.58986 -389.58986 0.020093293 0.079423083 -0.1276213 0.1084781 -389.58986 0 1077800 -389.58986 -389.58986 -0.53725941 -0.23987564 -0.72589133 -0.64601126 -389.58986 0 1077900 -389.58986 -389.58986 0.13866376 0.14472888 0.17948032 0.09178207 -389.58986 0 1078000 -389.58986 -389.58986 -0.01057721 -0.077909274 -0.025837936 0.072015579 -389.58986 0 1078100 -389.58986 -389.58986 0.052430798 0.071821369 0.068660701 0.016810324 -389.58986 0 1078200 -389.58986 -389.58986 -0.0046140083 -0.0056940392 -0.0030080034 -0.0051399823 -389.58986 0 1078234 -389.58986 -389.58986 0.0043589008 0.0060135348 0.0039240861 0.0031390814 -389.58986 0 Loop time of 0.614508 on 1 procs for 699 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 = -389.589288195 -389.589856784 -389.589856784 Force two-norm initial, final = 0.299115 1.21789e-05 Force max component initial, final = 0.274368 7.13764e-06 Final line search alpha, max atom move = 1 7.13764e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48424 | 0.48424 | 0.48424 | 0.0 | 78.80 Neigh | 0.038254 | 0.038254 | 0.038254 | 0.0 | 6.23 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 3.05 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.13 Other | | 0.07235 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1078234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078234 -389.60047 -389.60047 26.223092 13.232063 87.092669 -21.655454 -389.60047 0 1078300 -389.60048 -389.60048 -0.079729711 -0.12906511 -0.29153046 0.18140643 -389.60048 0 1078400 -389.60048 -389.60048 -0.0014478887 -0.013386702 -0.003350562 0.012393597 -389.60048 0 1078416 -389.60048 -389.60048 0.0017124148 0.00017417041 0.003188069 0.001775005 -389.60048 0 Loop time of 0.138626 on 1 procs for 182 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 = -389.600471413 -389.600480664 -389.600480664 Force two-norm initial, final = 0.107883 7.88026e-06 Force max component initial, final = 0.103386 3.78424e-06 Final line search alpha, max atom move = 1 3.78424e-06 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11554 | 0.11554 | 0.11554 | 0.0 | 83.35 Neigh | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 1.25 Comm | 0.0048313 | 0.0048313 | 0.0048313 | 0.0 | 3.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.15 Other | | 0.01627 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1078416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078416 -389.58648 -389.58648 73.574226 -14.509359 96.9594 138.27264 -389.58648 0 1078500 -389.58673 -389.58673 1.2840329 -1.7485075 -3.1588397 8.759446 -389.58673 0 1078600 -389.58674 -389.58674 0.48565184 0.61987925 0.52110997 0.31596629 -389.58674 0 1078700 -389.58674 -389.58674 0.28158366 0.2557691 0.28495822 0.30402367 -389.58674 0 1078800 -389.58674 -389.58674 0.0014234127 0.0069190184 0.0029457836 -0.0055945639 -389.58674 0 1078900 -389.58674 -389.58674 -6.5809912e-05 -0.00029453983 0.00076725627 -0.00067014618 -389.58674 0 1079000 -389.58674 -389.58674 1.550049e-07 6.3637139e-05 -1.64501e-05 -4.6722024e-05 -389.58674 0 1079100 -389.58674 -389.58674 9.9566684e-07 -1.6543637e-06 9.1746124e-06 -4.5332481e-06 -389.58674 0 1079106 -389.58674 -389.58674 1.7387072e-07 -3.2342408e-06 9.74099e-06 -5.9851371e-06 -389.58674 0 Loop time of 0.808592 on 1 procs for 690 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 = -389.586481371 -389.58673795 -389.58673795 Force two-norm initial, final = 0.208165 1.41722e-08 Force max component initial, final = 0.164146 1.15639e-08 Final line search alpha, max atom move = 1 1.15639e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68694 | 0.68694 | 0.68694 | 0.0 | 84.95 Neigh | 0.010354 | 0.010354 | 0.010354 | 0.0 | 1.28 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 2.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.09227 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1079106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079106 -389.55408 -389.55408 77.763846 -60.663307 77.479039 216.47581 -389.55408 0 1079200 -389.55466 -389.55466 4.0986896 4.951224 4.4582327 2.8866121 -389.55466 0 1079300 -389.55467 -389.55467 0.24678121 0.17988555 0.32646367 0.23399443 -389.55467 0 1079400 -389.55467 -389.55467 0.055341568 0.048206564 0.1567957 -0.038977558 -389.55467 0 1079500 -389.55467 -389.55467 1.4654799e-05 3.3371162e-05 9.6931128e-05 -8.6337892e-05 -389.55467 0 1079600 -389.55467 -389.55467 2.3563699e-08 7.749592e-08 4.5318036e-08 -5.2122858e-08 -389.55467 0 1079668 -389.55467 -389.55467 4.8219717e-08 1.6436189e-08 1.3442645e-07 -6.203494e-09 -389.55467 0 Loop time of 0.685428 on 1 procs for 562 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 = -389.554075773 -389.554669456 -389.554669456 Force two-norm initial, final = 0.29292 1.62952e-10 Force max component initial, final = 0.257005 1.59606e-10 Final line search alpha, max atom move = 1 1.59606e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59071 | 0.59071 | 0.59071 | 0.0 | 86.18 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 2.66 Comm | 0.026638 | 0.026638 | 0.026638 | 0.0 | 3.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.04913 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1079668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079668 -389.51108 -389.51108 26.179961 -120.12657 28.350574 170.31587 -389.51108 0 1079700 -389.51158 -389.51158 3.4450105 2.7230242 -1.4972031 9.1092104 -389.51158 0 1079800 -389.51161 -389.51161 0.0044937263 0.048812209 0.18988808 -0.22521911 -389.51161 0 1079900 -389.51161 -389.51161 0.08225972 0.14012626 0.13904363 -0.032390732 -389.51161 0 1080000 -389.51161 -389.51161 0.12886454 0.10872654 0.10198218 0.17588489 -389.51161 0 1080100 -389.51161 -389.51161 -0.00084380102 0.00044724066 -0.00071907838 -0.0022595653 -389.51161 0 1080200 -389.51161 -389.51161 -6.6776551e-05 -0.00029662231 -0.00012454704 0.00022083969 -389.51161 0 1080262 -389.51161 -389.51161 -1.9062998e-05 -7.9309814e-05 -3.0282249e-05 5.2403069e-05 -389.51161 0 Loop time of 0.767604 on 1 procs for 594 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 = -389.511084928 -389.511607323 -389.511607323 Force two-norm initial, final = 0.261928 3.2422e-07 Force max component initial, final = 0.202224 9.41893e-08 Final line search alpha, max atom move = 1 9.41893e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65837 | 0.65837 | 0.65837 | 0.0 | 85.77 Neigh | 0.010299 | 0.010299 | 0.010299 | 0.0 | 1.34 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 1.73 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.012823 | 0.012823 | 0.012823 | 0.0 | 1.67 Other | | 0.07274 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1080262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080262 -389.46448 -389.46448 -9.4720975 -180.27195 8.0512467 143.80441 -389.46448 0 1080300 -389.46487 -389.46487 3.1628075 3.833835 3.4191667 2.2354207 -389.46487 0 1080400 -389.46489 -389.46489 -0.27826447 -1.0838078 0.28777976 -0.038765372 -389.46489 0 1080500 -389.46489 -389.46489 -0.092698863 -0.075365646 0.0076982606 -0.2104292 -389.46489 0 1080600 -389.46489 -389.46489 -0.030602102 -0.024837789 -0.023471355 -0.043497162 -389.46489 0 1080700 -389.46489 -389.46489 0.00073037808 0.0042535037 0.023431094 -0.025493463 -389.46489 0 1080800 -389.46489 -389.46489 -0.00013535052 -6.8810886e-05 -0.00014550626 -0.00019173441 -389.46489 0 1080821 -389.46489 -389.46489 0.00080578723 0.0025330874 0.00056695814 -0.00068268386 -389.46489 0 Loop time of 0.703802 on 1 procs for 559 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 = -389.464477708 -389.464890746 -389.464890746 Force two-norm initial, final = 0.28326 3.24627e-06 Force max component initial, final = 0.214058 3.00847e-06 Final line search alpha, max atom move = 1 3.00847e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6161 | 0.6161 | 0.6161 | 0.0 | 87.54 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 3.75 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 1.68 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.07 Other | | 0.04884 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1080821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080821 -389.4193 -389.4193 -17.942937 -192.28416 -1.4327894 139.88814 -389.4193 0 1080900 -389.41962 -389.41962 -0.27316399 -0.47308454 -0.40550646 0.05909903 -389.41962 0 1081000 -389.41962 -389.41962 0.087536472 0.097011476 0.099588562 0.066009378 -389.41962 0 1081100 -389.41962 -389.41962 0.14081814 0.078924761 0.45905096 -0.1155213 -389.41962 0 1081200 -389.41962 -389.41962 0.0057154452 -0.031222632 0.033847822 0.014521146 -389.41962 0 1081300 -389.41962 -389.41962 -1.5133634e-05 5.7736754e-05 -5.7421927e-05 -4.5715729e-05 -389.41962 0 1081400 -389.41962 -389.41962 1.3009403e-05 -1.8262596e-05 4.5977389e-05 1.1313415e-05 -389.41962 0 1081500 -389.41962 -389.41962 -5.7392083e-06 -5.8040044e-06 -5.7510446e-06 -5.662576e-06 -389.41962 0 1081600 -389.41962 -389.41962 -1.6338338e-08 -9.0389764e-09 -3.1150377e-08 -8.8256601e-09 -389.41962 0 1081700 -389.41962 -389.41962 -2.37952e-09 6.555267e-10 -8.4528507e-09 6.587641e-10 -389.41962 0 1081707 -389.41962 -389.41962 1.4312906e-09 2.054339e-09 6.0537038e-10 1.6341622e-09 -389.41962 0 Loop time of 0.841247 on 1 procs for 886 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 = -389.419301867 -389.419618059 -389.419618059 Force two-norm initial, final = 0.28879 5.25271e-12 Force max component initial, final = 0.228323 2.43987e-12 Final line search alpha, max atom move = 1 2.43987e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67433 | 0.67433 | 0.67433 | 0.0 | 80.16 Neigh | 0.0055437 | 0.0055437 | 0.0055437 | 0.0 | 0.66 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 3.60 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.13 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1081707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081707 -389.37941 -389.37941 39.482971 -68.975258 8.3693743 179.0548 -389.37941 0 1081800 -389.37978 -389.37978 -0.5934677 -0.45236379 -0.53295871 -0.79508059 -389.37978 0 1081900 -389.37978 -389.37978 -0.3020728 -0.43662395 -0.19971215 -0.2698823 -389.37978 0 1082000 -389.37978 -389.37978 -0.069804008 -0.25991204 0.035889357 0.014610656 -389.37978 0 1082100 -389.37978 -389.37978 0.0012697311 0.014104377 -0.0045363464 -0.0057588373 -389.37978 0 1082200 -389.37978 -389.37978 0.0020739434 0.0022016884 0.0023654371 0.0016547046 -389.37978 0 1082300 -389.37978 -389.37978 1.9877712e-06 2.6315922e-05 -1.4003267e-05 -6.349341e-06 -389.37978 0 1082400 -389.37978 -389.37978 4.9336412e-07 1.7591009e-07 -1.5534043e-07 1.4595227e-06 -389.37978 0 1082500 -389.37978 -389.37978 -1.2045949e-08 -1.8291656e-08 -4.9889278e-09 -1.2857263e-08 -389.37978 0 1082600 -389.37978 -389.37978 8.6446864e-09 1.4886935e-08 8.257966e-09 2.7891583e-09 -389.37978 0 1082607 -389.37978 -389.37978 -5.2144674e-09 -1.8826386e-08 2.2083731e-08 -1.8900747e-08 -389.37978 0 Loop time of 0.81206 on 1 procs for 900 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 = -389.379405248 -389.379781702 -389.379781702 Force two-norm initial, final = 0.237171 4.30042e-11 Force max component initial, final = 0.212613 2.62259e-11 Final line search alpha, max atom move = 1 2.62259e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6892 | 0.6892 | 0.6892 | 0.0 | 84.87 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 2.23 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 2.58 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.11 Other | | 0.0827 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1082607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082607 -389.34915 -389.34915 122.99988 125.91543 24.458255 218.62596 -389.34915 0 1082700 -389.34962 -389.34962 8.8766135 5.8607953 9.0244706 11.744575 -389.34962 0 1082800 -389.34962 -389.34962 -0.14780916 -0.15188782 -0.14275981 -0.14877984 -389.34962 0 1082900 -389.34962 -389.34962 -0.091874443 -0.091326724 -0.086839074 -0.097457532 -389.34962 0 1083000 -389.34962 -389.34962 0.0032445815 0.10213552 -0.16499457 0.072592789 -389.34962 0 1083100 -389.34962 -389.34962 -0.0021901681 0.0054784843 -0.0031063934 -0.0089425951 -389.34962 0 1083200 -389.34962 -389.34962 -0.0017431533 0.0016828116 -0.0009589768 -0.0059532945 -389.34962 0 1083260 -389.34962 -389.34962 -0.0057021579 0.010959291 -0.002256664 -0.025809101 -389.34962 0 Loop time of 0.842161 on 1 procs for 653 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 = -389.349152909 -389.349621667 -389.349621667 Force two-norm initial, final = 0.308768 3.49351e-05 Force max component initial, final = 0.259618 3.06482e-05 Final line search alpha, max atom move = 1 3.06482e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72282 | 0.72282 | 0.72282 | 0.0 | 85.83 Neigh | 0.044766 | 0.044766 | 0.044766 | 0.0 | 5.32 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 1.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.07 Other | | 0.05931 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1083260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083260 -389.32917 -389.32917 73.514108 63.055397 1.6673772 155.81955 -389.32917 0 1083300 -389.32934 -389.32934 11.250674 9.1900265 14.306995 10.255002 -389.32934 0 1083400 -389.32936 -389.32936 1.3168322 1.1095223 0.60373849 2.2372357 -389.32936 0 1083500 -389.32936 -389.32936 -0.12774183 -0.34001899 -0.28504709 0.2418406 -389.32936 0 1083600 -389.32936 -389.32936 -0.11997894 -0.14884992 -0.11568715 -0.095399731 -389.32936 0 1083677 -389.32936 -389.32936 0.0057676761 0.0034976844 0.0076283415 0.0061770024 -389.32936 0 Loop time of 0.5145 on 1 procs for 417 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 = -389.32917017 -389.329361674 -389.329361674 Force two-norm initial, final = 0.203605 1.24708e-05 Force max component initial, final = 0.185066 9.06196e-06 Final line search alpha, max atom move = 1 9.06196e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42091 | 0.42091 | 0.42091 | 0.0 | 81.81 Neigh | 0.011463 | 0.011463 | 0.011463 | 0.0 | 2.23 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 4.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.056 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 34 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 : 1083677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083677 -389.3167 -389.3167 54.835003 52.750542 -8.3296093 120.08408 -389.3167 0 1083700 -389.31677 -389.31677 0.0085067316 4.1257745 0.89025916 -4.9905134 -389.31677 0 1083800 -389.31679 -389.31679 -0.031359605 0.35717013 1.0840777 -1.5353267 -389.31679 0 1083900 -389.31679 -389.31679 -0.049517941 -0.20687942 0.023342367 0.034983234 -389.31679 0 1084000 -389.31679 -389.31679 -0.045097574 -0.032587987 -0.041858707 -0.060846029 -389.31679 0 1084100 -389.31679 -389.31679 0.014562831 0.017662556 0.0066515805 0.019374356 -389.31679 0 1084200 -389.31679 -389.31679 -6.3948807e-05 -5.8060565e-05 -5.8710827e-05 -7.5075028e-05 -389.31679 0 1084236 -389.31679 -389.31679 -1.9775024e-05 -1.5047723e-05 -2.1365062e-05 -2.2912287e-05 -389.31679 0 Loop time of 0.727644 on 1 procs for 559 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 = -389.316703098 -389.316787258 -389.316787258 Force two-norm initial, final = 0.157525 4.53553e-08 Force max component initial, final = 0.142638 2.72146e-08 Final line search alpha, max atom move = 1 2.72146e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6226 | 0.6226 | 0.6226 | 0.0 | 85.56 Neigh | 0.011461 | 0.011461 | 0.011461 | 0.0 | 1.58 Comm | 0.040834 | 0.040834 | 0.040834 | 0.0 | 5.61 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.07 Other | | 0.0521 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1084236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084236 -389.30689 -389.30689 0.47468392 -65.296716 -14.585283 81.306051 -389.30689 0 1084300 -389.30693 -389.30693 -0.047077348 -0.10482208 -0.020539821 -0.01587014 -389.30693 0 1084400 -389.30693 -389.30693 -0.00089183739 0.0076724962 -0.0037802999 -0.0065677084 -389.30693 0 1084500 -389.30693 -389.30693 -0.00063153012 -0.00057877631 7.6628501e-05 -0.0013924426 -389.30693 0 1084600 -389.30693 -389.30693 -4.1519992e-05 -5.7505518e-05 -3.3368724e-05 -3.3685733e-05 -389.30693 0 1084633 -389.30693 -389.30693 1.0546041e-07 9.1241862e-07 -8.1189071e-07 2.1585331e-07 -389.30693 0 Loop time of 0.491779 on 1 procs for 397 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 = -389.306894494 -389.306931551 -389.306931551 Force two-norm initial, final = 0.12552 2.0768e-08 Force max component initial, final = 0.0965834 4.81273e-09 Final line search alpha, max atom move = 1 4.81273e-09 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40281 | 0.40281 | 0.40281 | 0.0 | 81.91 Neigh | 0.020377 | 0.020377 | 0.020377 | 0.0 | 4.14 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 5.03 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.07 Other | | 0.0434 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1084633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084633 -389.30492 -389.30492 -4.5748642 -66.389386 -17.882807 70.5476 -389.30492 0 1084700 -389.30497 -389.30497 -0.40274269 0.25467487 -1.5323547 0.069451797 -389.30497 0 1084800 -389.30497 -389.30497 -0.19628486 -0.27497689 -0.21561046 -0.098267229 -389.30497 0 1084900 -389.30497 -389.30497 0.0063518497 0.0073775132 -0.00038810478 0.012066141 -389.30497 0 1085000 -389.30497 -389.30497 0.002051925 0.0031174133 0.0014305147 0.0016078469 -389.30497 0 1085100 -389.30497 -389.30497 -8.4571706e-07 -4.2670814e-06 1.5371807e-05 -1.3641876e-05 -389.30497 0 1085200 -389.30497 -389.30497 1.0963064e-06 1.1981459e-06 1.1590244e-06 9.3174885e-07 -389.30497 0 1085236 -389.30497 -389.30497 3.531033e-09 4.9342494e-08 -6.5946692e-08 2.7197297e-08 -389.30497 0 Loop time of 0.829239 on 1 procs for 603 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 = -389.304919745 -389.304970818 -389.304970818 Force two-norm initial, final = 0.119204 2.01893e-10 Force max component initial, final = 0.0838041 7.834e-11 Final line search alpha, max atom move = 1 7.834e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65179 | 0.65179 | 0.65179 | 0.0 | 78.60 Neigh | 0.026035 | 0.026035 | 0.026035 | 0.0 | 3.14 Comm | 0.046242 | 0.046242 | 0.046242 | 0.0 | 5.58 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.07 Other | | 0.1044 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1085236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085236 -389.31282 -389.31282 -41.249518 -126.22516 -33.276982 35.753591 -389.31282 0 1085300 -389.31295 -389.31295 -0.043146521 -0.093676172 -0.056166125 0.020402733 -389.31295 0 1085400 -389.31295 -389.31295 0.22957435 0.224941 0.17369398 0.29008806 -389.31295 0 1085500 -389.31295 -389.31295 -0.00029428094 -0.015479631 0.0069288977 0.0076678909 -389.31295 0 1085600 -389.31295 -389.31295 -7.6821505e-05 0.0004452585 -0.00085129605 0.00017557303 -389.31295 0 1085700 -389.31295 -389.31295 -1.8957988e-06 -2.0131257e-06 -1.3643206e-06 -2.3099501e-06 -389.31295 0 1085800 -389.31295 -389.31295 2.0830823e-09 -1.0324309e-07 5.9707937e-08 4.9784399e-08 -389.31295 0 1085845 -389.31295 -389.31295 2.820059e-09 6.5866989e-09 8.1451958e-09 -6.2717178e-09 -389.31295 0 Loop time of 0.794668 on 1 procs for 609 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312823262 -389.312949283 -389.312949283 Force two-norm initial, final = 0.166847 1.69772e-11 Force max component initial, final = 0.149944 9.67521e-12 Final line search alpha, max atom move = 1 9.67521e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67694 | 0.67694 | 0.67694 | 0.0 | 85.18 Neigh | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.15 Comm | 0.027245 | 0.027245 | 0.027245 | 0.0 | 3.43 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.08865 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1085845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085845 -389.33097 -389.33097 42.503071 57.506918 -13.982859 83.985154 -389.33097 0 1085900 -389.33107 -389.33107 -1.6524012 -1.9925168 -1.3493232 -1.6153637 -389.33107 0 1086000 -389.33108 -389.33108 -0.043081484 -0.25425691 0.0010374948 0.12397496 -389.33108 0 1086100 -389.33108 -389.33108 -0.0068674318 0.016707062 -0.017456798 -0.019852559 -389.33108 0 1086200 -389.33108 -389.33108 0.00037412186 0.00068282539 -0.0001093773 0.00054891748 -389.33108 0 1086300 -389.33108 -389.33108 5.4511591e-06 0.00016563322 0.00034346099 -0.00049274073 -389.33108 0 1086369 -389.33108 -389.33108 1.8421818e-07 -9.0341024e-06 -4.3688054e-06 1.3955562e-05 -389.33108 0 Loop time of 0.417733 on 1 procs for 524 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 = -389.330969093 -389.331078003 -389.331078003 Force two-norm initial, final = 0.128217 2.11071e-08 Force max component initial, final = 0.0997622 1.65767e-08 Final line search alpha, max atom move = 1 1.65767e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34817 | 0.34817 | 0.34817 | 0.0 | 83.35 Neigh | 0.012827 | 0.012827 | 0.012827 | 0.0 | 3.07 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 3.13 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.14 Other | | 0.04301 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1086369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086369 -389.3558 -389.3558 102.47767 171.40519 -2.2021218 138.22994 -389.3558 0 1086400 -389.35593 -389.35593 0.62796237 -5.8648813 8.5163333 -0.76756491 -389.35593 0 1086500 -389.35595 -389.35595 -0.029134727 0.0036822675 0.0073603236 -0.098446772 -389.35595 0 1086600 -389.35595 -389.35595 -0.018942834 -0.039745223 0.010537808 -0.027621088 -389.35595 0 1086700 -389.35595 -389.35595 -0.016470512 -0.088449142 0.03618264 0.0028549665 -389.35595 0 1086800 -389.35595 -389.35595 0.0029420032 -0.0033462135 0.0096167561 0.002555467 -389.35595 0 1086900 -389.35595 -389.35595 4.7985718e-05 0.00057097507 -0.00032428725 -0.00010273066 -389.35595 0 1087000 -389.35595 -389.35595 5.5527455e-05 0.0001167114 9.7540956e-06 4.0116868e-05 -389.35595 0 1087100 -389.35595 -389.35595 1.0056713e-06 -1.2932563e-05 1.0913945e-05 5.0356318e-06 -389.35595 0 1087111 -389.35595 -389.35595 1.5404773e-06 1.6613967e-06 1.4247688e-06 1.5352664e-06 -389.35595 0 Loop time of 0.718445 on 1 procs for 742 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 = -389.355797619 -389.355950463 -389.355950463 Force two-norm initial, final = 0.263896 5.22069e-09 Force max component initial, final = 0.203617 1.97361e-09 Final line search alpha, max atom move = 1 1.97361e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60176 | 0.60176 | 0.60176 | 0.0 | 83.76 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 1.68 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 2.48 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.11 Other | | 0.08587 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1087111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087111 -389.38369 -389.38369 117.81577 163.38359 5.4247313 184.63897 -389.38369 0 1087200 -389.38393 -389.38393 10.811062 5.2485229 10.839334 16.34533 -389.38393 0 1087300 -389.38394 -389.38394 -0.0058355917 -0.0257152 0.0016338629 0.0065745618 -389.38394 0 1087400 -389.38394 -389.38394 -0.0014971632 -0.00063036183 -0.0012704157 -0.0025907122 -389.38394 0 1087500 -389.38394 -389.38394 0.00038546582 0.00036535294 0.00040704486 0.00038399964 -389.38394 0 1087600 -389.38394 -389.38394 -1.9173566e-06 -1.6553998e-06 -2.3598015e-06 -1.7368685e-06 -389.38394 0 1087685 -389.38394 -389.38394 -5.3049631e-09 -6.9152907e-09 -5.6173536e-09 -3.382245e-09 -389.38394 0 Loop time of 0.584666 on 1 procs for 574 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 = -389.38369399 -389.383937049 -389.383937049 Force two-norm initial, final = 0.295705 1.53354e-11 Force max component initial, final = 0.219368 8.21651e-12 Final line search alpha, max atom move = 1 8.21651e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49024 | 0.49024 | 0.49024 | 0.0 | 83.85 Neigh | 0.013681 | 0.013681 | 0.013681 | 0.0 | 2.34 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.20 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.06722 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1087685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087685 -389.41148 -389.41148 41.672914 62.398895 7.3282927 55.291554 -389.41148 0 1087700 -389.41159 -389.41159 2.0136408 7.1876688 -3.908794 2.7620474 -389.41159 0 1087800 -389.41159 -389.41159 0.046776976 -1.0209826 0.4936796 0.66763391 -389.41159 0 1087900 -389.41159 -389.41159 0.10439516 -0.083205209 0.50975504 -0.11336435 -389.41159 0 1088000 -389.41159 -389.41159 -0.0028611682 -0.025880277 0.14854335 -0.13124658 -389.41159 0 1088100 -389.41159 -389.41159 0.020613927 0.0028803338 0.026429785 0.032531663 -389.41159 0 1088200 -389.41159 -389.41159 0.0041922165 0.0044926528 0.0042480796 0.0038359171 -389.41159 0 1088300 -389.41159 -389.41159 1.4114085e-06 2.423174e-06 1.6338573e-06 1.7719416e-07 -389.41159 0 1088400 -389.41159 -389.41159 -1.8159023e-07 -1.6245814e-07 -6.0662902e-08 -3.2164965e-07 -389.41159 0 1088500 -389.41159 -389.41159 -3.6171588e-08 -2.6283488e-08 -6.0081615e-08 -2.214966e-08 -389.41159 0 1088544 -389.41159 -389.41159 1.5846224e-09 2.8966888e-09 2.0183181e-10 1.6553467e-09 -389.41159 0 Loop time of 0.511084 on 1 procs for 859 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 = -389.411483548 -389.411591167 -389.411591167 Force two-norm initial, final = 0.107356 9.31175e-12 Force max component initial, final = 0.0741488 3.44218e-12 Final line search alpha, max atom move = 1 3.44218e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 85.35 Neigh | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.26 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 3.33 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.15 Other | | 0.05561 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1088544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088544 -389.4346 -389.4346 -65.939043 -32.969899 -3.800393 -161.04684 -389.4346 0 1088600 -389.43493 -389.43493 -1.2793924 -0.088589065 -1.2703716 -2.4792166 -389.43493 0 1088700 -389.43495 -389.43495 0.6823706 0.47364647 1.3381757 0.23528965 -389.43495 0 1088800 -389.43495 -389.43495 0.62664536 0.36429946 1.1451603 0.37047637 -389.43495 0 1088900 -389.43495 -389.43495 1.3394353 1.5934486 1.5632144 0.86164279 -389.43495 0 1089000 -389.43495 -389.43495 -0.014196272 -0.035784049 -0.0047251297 -0.0020796383 -389.43495 0 1089040 -389.43495 -389.43495 0.0024089527 0.0041140983 -0.028835358 0.031948118 -389.43495 0 Loop time of 0.526056 on 1 procs for 496 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434604199 -389.434952984 -389.434952984 Force two-norm initial, final = 0.199759 5.75693e-05 Force max component initial, final = 0.191382 3.797e-05 Final line search alpha, max atom move = 1 3.797e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43067 | 0.43067 | 0.43067 | 0.0 | 81.87 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.42 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 2.31 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.06469 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1089040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089040 -389.44792 -389.44792 -15.583698 -12.304509 -11.684886 -22.761698 -389.44792 0 1089100 -389.44796 -389.44796 -0.19745569 -0.26630332 -0.77471618 0.44865243 -389.44796 0 1089200 -389.44796 -389.44796 -0.58482237 -0.2780252 -0.86300756 -0.61343434 -389.44796 0 1089300 -389.44796 -389.44796 -0.11889731 0.11508418 0.0066836458 -0.47845976 -389.44796 0 1089400 -389.44796 -389.44796 -0.01580097 -0.017835078 -0.18213629 0.15256845 -389.44796 0 1089500 -389.44796 -389.44796 -0.0020276415 -0.0017867527 -0.003434971 -0.00086120093 -389.44796 0 1089600 -389.44796 -389.44796 -0.00017757158 -0.00028967318 0.00014490713 -0.00038794869 -389.44796 0 1089700 -389.44796 -389.44796 -2.4606005e-07 -6.2798661e-08 -7.0113309e-07 2.5751591e-08 -389.44796 0 1089800 -389.44796 -389.44796 3.1483712e-08 1.122461e-07 -3.8934379e-08 2.1139415e-08 -389.44796 0 1089900 -389.44796 -389.44796 5.1354124e-08 9.6627384e-08 2.2880927e-08 3.455406e-08 -389.44796 0 1090000 -389.44796 -389.44796 4.475579e-09 1.2737774e-09 5.869154e-09 6.2838056e-09 -389.44796 0 1090098 -389.44796 -389.44796 1.5790224e-08 2.0264404e-08 1.1635616e-08 1.5470652e-08 -389.44796 0 Loop time of 1.25823 on 1 procs for 1058 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 = -389.44792422 -389.447958842 -389.447958842 Force two-norm initial, final = 0.0389126 3.36011e-11 Force max component initial, final = 0.0270452 2.40771e-11 Final line search alpha, max atom move = 1 2.40771e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 87.62 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 1.53 Comm | 0.034537 | 0.034537 | 0.034537 | 0.0 | 2.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.09 Other | | 0.1008 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090098 -389.44544 -389.44544 -57.388308 -46.774737 -34.616355 -90.773831 -389.44544 0 1090100 -389.44544 -389.44544 -4.0195994 -5.2624766 -6.4745466 -0.32177504 -389.44544 0 1090200 -389.44551 -389.44551 -0.92859152 -1.0961195 -2.0443266 0.3546715 -389.44551 0 1090300 -389.44551 -389.44551 0.066875135 0.038546624 0.084280521 0.077798259 -389.44551 0 1090400 -389.44551 -389.44551 0.045264406 0.10453754 0.034946621 -0.0036909461 -389.44551 0 1090500 -389.44551 -389.44551 0.0013512358 -0.044024037 0.018877069 0.029200676 -389.44551 0 1090600 -389.44551 -389.44551 -0.0087052827 -0.014949774 -0.0033883872 -0.0077776865 -389.44551 0 1090700 -389.44551 -389.44551 -4.597113e-06 2.7401521e-05 -1.7104787e-05 -2.4088074e-05 -389.44551 0 1090800 -389.44551 -389.44551 -1.2410333e-05 -1.231574e-05 -1.1273956e-05 -1.3641303e-05 -389.44551 0 1090900 -389.44551 -389.44551 2.0703249e-09 5.9129961e-07 2.1694074e-07 -8.0202938e-07 -389.44551 0 1091000 -389.44551 -389.44551 -2.3093612e-09 1.0491813e-10 -7.7290955e-09 6.9609381e-10 -389.44551 0 1091064 -389.44551 -389.44551 -1.2667849e-10 3.458347e-10 8.2405386e-10 -1.549924e-09 -389.44551 0 Loop time of 0.965199 on 1 procs for 966 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 = -389.445437808 -389.445514101 -389.445514101 Force two-norm initial, final = 0.128916 3.37851e-12 Force max component initial, final = 0.107853 1.84158e-12 Final line search alpha, max atom move = 1 1.84158e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80734 | 0.80734 | 0.80734 | 0.0 | 83.64 Neigh | 0.012218 | 0.012218 | 0.012218 | 0.0 | 1.27 Comm | 0.057965 | 0.057965 | 0.057965 | 0.0 | 6.01 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.10 Other | | 0.08648 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1091064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091064 -389.42257 -389.42257 -156.25382 -153.72012 -56.284927 -258.75641 -389.42257 0 1091100 -389.42288 -389.42288 -8.0160826 -3.9107023 -10.806188 -9.3313574 -389.42288 0 1091200 -389.42294 -389.42294 0.86109374 -0.29484113 -0.18773219 3.0658545 -389.42294 0 1091300 -389.42294 -389.42294 0.028060516 -0.058210314 0.056845995 0.085545866 -389.42294 0 1091400 -389.42294 -389.42294 -0.081184009 -0.20241707 0.052235807 -0.093370764 -389.42294 0 1091500 -389.42294 -389.42294 0.022347337 0.095534609 0.023603603 -0.052096202 -389.42294 0 1091538 -389.42294 -389.42294 5.87285e-05 0.00087587075 0.0010450956 -0.0017447809 -389.42294 0 Loop time of 0.330034 on 1 procs for 474 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422573529 -389.422944071 -389.422944071 Force two-norm initial, final = 0.365009 3.49513e-06 Force max component initial, final = 0.307404 2.07286e-06 Final line search alpha, max atom move = 1 2.07286e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26835 | 0.26835 | 0.26835 | 0.0 | 81.31 Neigh | 0.012084 | 0.012084 | 0.012084 | 0.0 | 3.66 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 3.55 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.16 Other | | 0.03724 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1091538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091538 -389.37078 -389.37078 -0.55416118 -62.950684 -31.840105 93.128306 -389.37078 0 1091600 -389.37152 -389.37152 -0.25256383 -0.5976906 0.18259368 -0.34259457 -389.37152 0 1091700 -389.37152 -389.37152 0.29314753 0.094028783 0.51662077 0.26879305 -389.37152 0 1091800 -389.37152 -389.37152 0.20482449 0.10654956 0.2266958 0.28122813 -389.37152 0 1091900 -389.37152 -389.37152 1.1642536 1.0479431 1.45132 0.99349789 -389.37152 0 1092000 -389.37152 -389.37152 0.0036080313 -0.029811919 0.012082633 0.02855338 -389.37152 0 1092100 -389.37152 -389.37152 -0.00021600696 -9.5833671e-05 -0.00024665998 -0.00030552724 -389.37152 0 1092176 -389.37152 -389.37152 -9.1251062e-08 -1.6607121e-08 -6.9875175e-07 4.4160568e-07 -389.37152 0 Loop time of 0.6317 on 1 procs for 638 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 = -389.370775578 -389.371518883 -389.371518883 Force two-norm initial, final = 0.176959 2.32318e-09 Force max component initial, final = 0.110612 8.29918e-10 Final line search alpha, max atom move = 1 8.29918e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 82.06 Neigh | 0.010185 | 0.010185 | 0.010185 | 0.0 | 1.61 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 2.48 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.11 Other | | 0.08667 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1092176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092176 -389.28925 -389.28925 157.56658 51.241914 9.8953552 411.56248 -389.28925 0 1092200 -389.29218 -389.29218 -6.8059799 -7.456757 -9.0615831 -3.8995998 -389.29218 0 1092300 -389.29239 -389.29239 1.2454807 0.35059097 2.0230385 1.3628128 -389.29239 0 1092400 -389.2924 -389.2924 -0.059193293 0.49285115 -0.21749137 -0.45293965 -389.2924 0 1092500 -389.2924 -389.2924 -0.11500893 -0.13654199 -0.11546396 -0.093020832 -389.2924 0 1092535 -389.2924 -389.2924 0.0011929363 -0.018393767 0.015900725 0.0060718508 -389.2924 0 Loop time of 0.297092 on 1 procs for 359 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 = -389.289247389 -389.292400375 -389.292400375 Force two-norm initial, final = 0.536219 2.99564e-05 Force max component initial, final = 0.488832 2.18554e-05 Final line search alpha, max atom move = 1 2.18554e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22349 | 0.22349 | 0.22349 | 0.0 | 75.23 Neigh | 0.031699 | 0.031699 | 0.031699 | 0.0 | 10.67 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 3.73 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.13 Other | | 0.03034 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1092535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092535 -389.18781 -389.18781 306.34954 181.6398 69.71758 667.69125 -389.18781 0 1092600 -389.19412 -389.19412 39.041297 40.776757 16.255174 60.091961 -389.19412 0 1092700 -389.19425 -389.19425 0.64315119 10.117639 -5.2903696 -2.8978161 -389.19425 0 1092800 -389.19425 -389.19425 0.6566113 0.15756356 0.45532919 1.3569411 -389.19425 0 1092900 -389.19425 -389.19425 0.47316081 0.50075479 0.48253417 0.43619348 -389.19425 0 1093000 -389.19425 -389.19425 0.0044084663 0.0943894 -0.077314491 -0.0038495101 -389.19425 0 1093100 -389.19425 -389.19425 -0.011113012 -0.011707629 -0.010845512 -0.010785895 -389.19425 0 1093200 -389.19425 -389.19425 6.1083972e-06 -4.5292526e-05 5.7394075e-05 6.2236425e-06 -389.19425 0 1093300 -389.19425 -389.19425 1.2851111e-07 2.1723561e-07 -4.3321406e-08 2.1161912e-07 -389.19425 0 1093400 -389.19425 -389.19425 -1.4098775e-09 2.9600219e-09 4.5118539e-09 -1.1701508e-08 -389.19425 0 1093461 -389.19425 -389.19425 5.8431942e-09 8.0239157e-09 4.5328244e-09 4.9728427e-09 -389.19425 0 Loop time of 0.829198 on 1 procs for 926 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187810293 -389.194251154 -389.194251154 Force two-norm initial, final = 0.876269 1.27842e-11 Force max component initial, final = 0.793225 9.53815e-12 Final line search alpha, max atom move = 1 9.53815e-12 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66653 | 0.66653 | 0.66653 | 0.0 | 80.38 Neigh | 0.037813 | 0.037813 | 0.037813 | 0.0 | 4.56 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 3.63 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.11 Other | | 0.09368 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 118 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 : 1093461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093461 -389.07779 -389.07779 330.02621 142.71619 61.985194 785.37725 -389.07779 0 1093500 -389.08551 -389.08551 69.740703 -25.428679 159.92651 74.72428 -389.08551 0 1093600 -389.08598 -389.08598 6.6798852 3.6110053 9.8576527 6.5709976 -389.08598 0 1093700 -389.08599 -389.08599 0.39933419 0.40334982 0.42357988 0.37107287 -389.08599 0 1093800 -389.08599 -389.08599 0.0404092 0.04531862 0.037827571 0.038081408 -389.08599 0 1093900 -389.08599 -389.08599 0.077210248 0.084945375 0.069775513 0.076909856 -389.08599 0 1094000 -389.08599 -389.08599 0.00058896104 -0.003859799 7.7361357e-05 0.0055493208 -389.08599 0 1094100 -389.08599 -389.08599 0.00015939299 -0.001126819 -0.00050725199 0.00211225 -389.08599 0 1094200 -389.08599 -389.08599 4.7307593e-09 -6.4532942e-07 -4.0594439e-06 4.7189656e-06 -389.08599 0 1094300 -389.08599 -389.08599 -9.5193271e-08 -8.7271748e-08 -1.3925025e-07 -5.9057818e-08 -389.08599 0 1094400 -389.08599 -389.08599 -3.3918651e-09 -6.3118161e-09 -2.6598536e-09 -1.2039256e-09 -389.08599 0 1094446 -389.08599 -389.08599 -1.5924171e-09 -1.9516717e-09 -1.252893e-10 -2.7002902e-09 -389.08599 0 Loop time of 0.808808 on 1 procs for 985 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 = -389.077794141 -389.085989036 -389.085989036 Force two-norm initial, final = 1.00388 4.88428e-12 Force max component initial, final = 0.933461 3.20889e-12 Final line search alpha, max atom move = 1 3.20889e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68991 | 0.68991 | 0.68991 | 0.0 | 85.30 Neigh | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.23 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 2.92 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.12 Other | | 0.07602 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 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 : 1094446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094446 -388.96338 -388.96338 412.08837 217.00564 120.79753 898.46193 -388.96338 0 1094500 -388.97344 -388.97344 5.3826901 34.528153 -24.127165 5.7470833 -388.97344 0 1094600 -388.97367 -388.97367 3.0778751 1.7428646 2.5452982 4.9454624 -388.97367 0 1094700 -388.97367 -388.97367 1.242603 1.8754973 1.1141901 0.7381216 -388.97367 0 1094800 -388.97367 -388.97367 -0.86018066 -0.52066412 -0.2042828 -1.8555951 -388.97367 0 1094900 -388.97367 -388.97367 0.0036885017 0.010761318 0.009580638 -0.0092764513 -388.97367 0 1095000 -388.97367 -388.97367 0.00060992079 0.0040621505 -0.0011077817 -0.0011246064 -388.97367 0 1095100 -388.97367 -388.97367 2.1113404e-05 0.00012874031 -5.6655225e-05 -8.7448691e-06 -388.97367 0 1095121 -388.97367 -388.97367 -2.3481948e-05 -2.2349627e-05 -2.9886724e-05 -1.8209492e-05 -388.97367 0 Loop time of 1.00521 on 1 procs for 675 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 = -388.963376572 -388.973672035 -388.973672035 Force two-norm initial, final = 1.1603 5.35702e-08 Force max component initial, final = 1.06844 3.55603e-08 Final line search alpha, max atom move = 1 3.55603e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83418 | 0.83418 | 0.83418 | 0.0 | 82.99 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 2.88 Comm | 0.034098 | 0.034098 | 0.034098 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.07 Other | | 0.1071 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095121 -388.85545 -388.85545 486.52514 368.65991 189.36432 901.55119 -388.85545 0 1095200 -388.86623 -388.86623 -16.418497 1.6230557 1.7844256 -52.662971 -388.86623 0 1095300 -388.86655 -388.86655 -2.6277435 -3.1886697 -1.9781687 -2.716392 -388.86655 0 1095400 -388.86655 -388.86655 -0.28613139 0.32305117 -0.33653472 -0.84491062 -388.86655 0 1095500 -388.86655 -388.86655 -0.57833225 -0.72117135 -0.90913022 -0.10469518 -388.86655 0 1095600 -388.86655 -388.86655 -0.011970174 -0.011089304 -0.012838575 -0.011982642 -388.86655 0 1095700 -388.86655 -388.86655 3.1137732e-06 -1.6449696e-05 6.9693863e-05 -4.3902847e-05 -388.86655 0 1095800 -388.86655 -388.86655 1.485908e-07 -7.9751028e-08 7.1387801e-07 -1.8835458e-07 -388.86655 0 1095866 -388.86655 -388.86655 -7.2113879e-08 9.7574302e-08 -2.3549438e-07 -7.8421558e-08 -388.86655 0 Loop time of 0.776237 on 1 procs for 745 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 = -388.855449587 -388.866552694 -388.866552694 Force two-norm initial, final = 1.23217 7.84461e-10 Force max component initial, final = 1.07282 2.80424e-10 Final line search alpha, max atom move = 1 2.80424e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59206 | 0.59206 | 0.59206 | 0.0 | 76.27 Neigh | 0.047951 | 0.047951 | 0.047951 | 0.0 | 6.18 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 2.73 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.11 Other | | 0.1141 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 127 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 : 1095866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095866 -388.76248 -388.76248 452.32399 303.5519 192.41807 861.00198 -388.76248 0 1095900 -388.77313 -388.77313 10.479416 -5.7511786 38.940419 -1.7509907 -388.77313 0 1096000 -388.77386 -388.77386 -1.6875195 -0.7513444 -1.9808869 -2.3303271 -388.77386 0 1096100 -388.77388 -388.77388 1.1123732 1.1333759 0.02391479 2.1798289 -388.77388 0 1096200 -388.77388 -388.77388 0.04276212 0.03528597 0.057806605 0.035193785 -388.77388 0 1096300 -388.77388 -388.77388 -0.10047924 -0.14765116 -0.16389461 0.010108064 -388.77388 0 1096400 -388.77388 -388.77388 0.00030714608 0.00017867248 0.001116857 -0.00037409123 -388.77388 0 1096474 -388.77388 -388.77388 0.00011231839 -0.00078639895 0.00048538935 0.00063796478 -388.77388 0 Loop time of 0.905712 on 1 procs for 608 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 = -388.762479189 -388.773878635 -388.773878635 Force two-norm initial, final = 1.15713 1.35343e-06 Force max component initial, final = 1.0254 9.37454e-07 Final line search alpha, max atom move = 1 9.37454e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66243 | 0.66243 | 0.66243 | 0.0 | 73.14 Neigh | 0.085579 | 0.085579 | 0.085579 | 0.0 | 9.45 Comm | 0.041079 | 0.041079 | 0.041079 | 0.0 | 4.54 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.07 Other | | 0.1158 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1096474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096474 -388.79737 -388.79737 -70.483284 17.121951 -102.83853 -125.73327 -388.79737 0 1096500 -388.79781 -388.79781 -6.9894411 -18.067287 -17.38613 14.485093 -388.79781 0 1096600 -388.79788 -388.79788 -0.96696654 0.0042800254 -1.9420593 -0.96312037 -388.79788 0 1096700 -388.79788 -388.79788 -0.71078218 -0.36800234 -1.19919 -0.5651542 -388.79788 0 1096800 -388.79788 -388.79788 0.95927952 1.0416863 0.9861319 0.85002035 -388.79788 0 1096900 -388.79788 -388.79788 -0.0015884659 0.0037844081 -0.0021871681 -0.0063626376 -388.79788 0 1097000 -388.79788 -388.79788 3.2813491e-06 -1.3943666e-05 7.3194716e-05 -4.9407003e-05 -388.79788 0 1097100 -388.79788 -388.79788 2.2083814e-07 4.0847551e-07 1.8154121e-07 7.2497713e-08 -388.79788 0 1097200 -388.79788 -388.79788 -1.9897127e-09 2.149401e-09 3.9055995e-09 -1.2024139e-08 -388.79788 0 1097300 -388.79788 -388.79788 -3.5256854e-09 -6.9178449e-09 -2.9605112e-09 -6.987002e-10 -388.79788 0 1097319 -388.79788 -388.79788 -3.4594976e-09 -3.095562e-09 -3.4153268e-09 -3.867604e-09 -388.79788 0 Loop time of 0.881184 on 1 procs for 845 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.797367359 -388.797880858 -388.797880858 Force two-norm initial, final = 0.205041 7.54025e-12 Force max component initial, final = 0.149876 4.61023e-12 Final line search alpha, max atom move = 1 4.61023e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74109 | 0.74109 | 0.74109 | 0.0 | 84.10 Neigh | 0.036003 | 0.036003 | 0.036003 | 0.0 | 4.09 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 2.48 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.10 Other | | 0.08117 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1097319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097319 -388.71109 -388.71109 377.20094 302.92794 111.97696 716.69791 -388.71109 0 1097400 -388.72022 -388.72022 12.752012 10.803383 18.390625 9.0620292 -388.72022 0 1097500 -388.72068 -388.72068 -1.2892475 -0.79135288 -2.5510013 -0.52538844 -388.72068 0 1097600 -388.72069 -388.72069 1.8140429 1.12949 2.4185451 1.8940935 -388.72069 0 1097700 -388.7207 -388.7207 -1.0519694 -0.66066587 -0.96076895 -1.5344733 -388.7207 0 1097800 -388.7207 -388.7207 -0.33353885 -0.65233112 -0.25309653 -0.095188894 -388.7207 0 1097900 -388.7207 -388.7207 -0.2112018 -0.49639735 -0.22809144 0.090883393 -388.7207 0 1098000 -388.7207 -388.7207 -0.22683572 -0.30639851 -0.12033559 -0.25377305 -388.7207 0 1098100 -388.7207 -388.7207 -0.18299278 -0.18377688 -0.25612269 -0.10907877 -388.7207 0 1098200 -388.7207 -388.7207 -0.089547177 -0.089380694 -0.098120596 -0.08114024 -388.7207 0 1098300 -388.7207 -388.7207 -0.0016980899 -0.0010667508 -0.0028533788 -0.0011741402 -388.7207 0 1098400 -388.7207 -388.7207 0.00015940587 0.00069144551 -0.00010294443 -0.00011028346 -388.7207 0 1098500 -388.7207 -388.7207 -7.6130934e-05 -8.2511998e-05 -7.9983784e-05 -6.5897018e-05 -388.7207 0 1098600 -388.7207 -388.7207 1.1677485e-08 5.5390171e-08 1.7435073e-08 -3.779279e-08 -388.7207 0 1098644 -388.7207 -388.7207 1.9086191e-09 2.1248818e-09 9.4757831e-09 -5.8748075e-09 -388.7207 0 Loop time of 1.66876 on 1 procs for 1325 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 = -388.711092887 -388.720695984 -388.720695984 Force two-norm initial, final = 0.975067 2.59225e-11 Force max component initial, final = 0.854166 1.13046e-11 Final line search alpha, max atom move = 1 1.13046e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 83.63 Neigh | 0.051158 | 0.051158 | 0.051158 | 0.0 | 3.07 Comm | 0.055324 | 0.055324 | 0.055324 | 0.0 | 3.32 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.025645 | 0.025645 | 0.025645 | 0.0 | 1.54 Other | | 0.1408 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 108 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 : 1098644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098644 -388.65355 -388.65355 329.58669 303.57705 107.87015 577.31287 -388.65355 0 1098700 -388.66227 -388.66227 4.2044259 9.1411109 -6.527857 10.000024 -388.66227 0 1098800 -388.66415 -388.66415 -1.563782 -3.9739474 -3.1658756 2.4484771 -388.66415 0 1098900 -388.66416 -388.66416 0.60722299 0.58199632 0.31016988 0.92950278 -388.66416 0 1099000 -388.66416 -388.66416 1.0506829 0.98777016 1.1582603 1.0060181 -388.66416 0 1099100 -388.66417 -388.66417 -0.010250445 0.36151688 0.56393738 -0.9562056 -388.66417 0 1099200 -388.66417 -388.66417 -1.5754295e-05 0.096696433 -0.15118816 0.054444463 -388.66417 0 1099300 -388.66417 -388.66417 0.081749714 0.077633685 0.037338561 0.1302769 -388.66417 0 1099400 -388.66417 -388.66417 0.0035802521 0.0036221666 0.0034957951 0.0036227947 -388.66417 0 1099500 -388.66417 -388.66417 0.00038505348 0.00029855202 0.0012185857 -0.00036197731 -388.66417 0 1099600 -388.66417 -388.66417 2.8942118e-06 2.9928074e-06 3.184156e-06 2.5056721e-06 -388.66417 0 1099700 -388.66417 -388.66417 -8.1190475e-08 -6.1551152e-08 -7.2320972e-08 -1.096993e-07 -388.66417 0 1099800 -388.66417 -388.66417 -8.2180492e-09 -2.1903512e-08 7.6662053e-09 -1.0416841e-08 -388.66417 0 1099843 -388.66417 -388.66417 6.7729278e-09 -2.3805732e-09 1.1317106e-08 1.138225e-08 -388.66417 0 Loop time of 1.44372 on 1 procs for 1199 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 = -388.653554816 -388.664165423 -388.664165423 Force two-norm initial, final = 0.820579 2.14298e-11 Force max component initial, final = 0.688656 1.35737e-11 Final line search alpha, max atom move = 1 1.35737e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 83.73 Neigh | 0.058867 | 0.058867 | 0.058867 | 0.0 | 4.08 Comm | 0.04774 | 0.04774 | 0.04774 | 0.0 | 3.31 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.09 Other | | 0.1268 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099843 -388.62029 -388.62029 233.64509 273.74308 67.380818 359.81136 -388.62029 0 1099900 -388.62602 -388.62602 -17.756416 -30.343187 1.7822415 -24.708302 -388.62602 0 1100000 -388.62662 -388.62662 -2.649207 0.40936621 -4.434033 -3.9229542 -388.62662 0 1100100 -388.62664 -388.62664 -4.8675623 -4.8740027 -4.6053841 -5.1233003 -388.62664 0 1100200 -388.62664 -388.62664 0.010673584 0.023138256 -0.031702323 0.04058482 -388.62664 0 1100300 -388.62664 -388.62664 -0.018563717 -0.029696175 -0.016369578 -0.009625398 -388.62664 0 1100400 -388.62664 -388.62664 -0.00032134232 -0.0010143709 -5.6915841e-05 0.00010725974 -388.62664 0 1100500 -388.62664 -388.62664 -0.0057880156 -0.005300219 -0.0061063644 -0.0059574634 -388.62664 0 1100600 -388.62664 -388.62664 -2.3998886e-05 7.2394183e-05 3.9815325e-05 -0.00018420617 -388.62664 0 1100625 -388.62664 -388.62664 -4.1693952e-07 -5.6610891e-07 -4.9247455e-07 -1.9223509e-07 -388.62664 0 Loop time of 1.02622 on 1 procs for 782 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 = -388.620290914 -388.626639378 -388.626639378 Force two-norm initial, final = 0.570979 1.38337e-09 Force max component initial, final = 0.42971 6.76541e-10 Final line search alpha, max atom move = 1 6.76541e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79069 | 0.79069 | 0.79069 | 0.0 | 77.05 Neigh | 0.086471 | 0.086471 | 0.086471 | 0.0 | 8.43 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 1.78 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.1299 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100625 -388.59968 -388.59968 310.87031 381.62147 75.178219 475.81123 -388.59968 0 1100700 -388.60774 -388.60774 28.169807 8.4102622 44.63564 31.463517 -388.60774 0 1100800 -388.6105 -388.6105 23.055313 20.952509 22.734602 25.478827 -388.6105 0 1100900 -388.61068 -388.61068 -2.2893867 -1.542658 -5.3505834 0.025081145 -388.61068 0 1101000 -388.6107 -388.6107 -2.3192525 -1.7407238 -2.2935603 -2.9234734 -388.6107 0 1101100 -388.61071 -388.61071 0.18111885 0.4879075 0.28877024 -0.2333212 -388.61071 0 1101200 -388.61071 -388.61071 0.022006073 0.036688249 0.015849146 0.013480825 -388.61071 0 1101300 -388.61071 -388.61071 -0.011531991 0.031368356 -0.035294679 -0.03066965 -388.61071 0 1101356 -388.61071 -388.61071 0.011000507 0.009377393 0.0048618284 0.0187623 -388.61071 0 Loop time of 1.03895 on 1 procs for 731 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 = -388.599679571 -388.610708305 -388.610708305 Force two-norm initial, final = 0.750826 2.64104e-05 Force max component initial, final = 0.568706 2.24144e-05 Final line search alpha, max atom move = 1 2.24144e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82316 | 0.82316 | 0.82316 | 0.0 | 79.23 Neigh | 0.11196 | 0.11196 | 0.11196 | 0.0 | 10.78 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 3.56 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.07 Other | | 0.06605 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 187 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101356 -388.61854 -388.61854 185.2962 174.96135 117.87587 263.05137 -388.61854 0 1101400 -388.61998 -388.61998 9.7070671 12.14873 12.765175 4.2072958 -388.61998 0 1101500 -388.62031 -388.62031 9.312641 8.61504 7.2642672 12.058616 -388.62031 0 1101600 -388.62031 -388.62031 1.0853632 0.5420054 0.59459284 2.1194914 -388.62031 0 1101700 -388.62031 -388.62031 -0.10514254 -0.064509476 -0.73827519 0.48735704 -388.62031 0 1101800 -388.62031 -388.62031 -0.10191609 -0.11926524 -0.11035874 -0.07612427 -388.62031 0 1101900 -388.62031 -388.62031 0.0022222856 -0.012936708 0.022066755 -0.0024631894 -388.62031 0 1102000 -388.62031 -388.62031 0.0052906965 -0.00016604558 -0.0050067722 0.021044907 -388.62031 0 1102100 -388.62031 -388.62031 -0.0032179879 -0.015677029 -0.0059274305 0.011950496 -388.62031 0 1102200 -388.62031 -388.62031 -2.6246062e-06 -2.0797669e-06 6.3561879e-06 -1.215024e-05 -388.62031 0 1102300 -388.62031 -388.62031 3.9174004e-07 4.0672008e-07 4.515646e-07 3.1693544e-07 -388.62031 0 1102400 -388.62031 -388.62031 5.4068868e-08 6.3350728e-08 4.3328147e-08 5.5527728e-08 -388.62031 0 1102500 -388.62031 -388.62031 5.4020832e-11 -1.9916658e-09 6.3561952e-10 1.5181088e-09 -388.62031 0 1102527 -388.62031 -388.62031 4.1063566e-10 2.6129958e-10 4.56768e-10 5.1383941e-10 -388.62031 0 Loop time of 1.54981 on 1 procs for 1171 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 = -388.618542006 -388.620311854 -388.620311854 Force two-norm initial, final = 0.411279 1.64144e-12 Force max component initial, final = 0.315297 6.15993e-13 Final line search alpha, max atom move = 1 6.15993e-13 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2729 | 1.2729 | 1.2729 | 0.0 | 82.13 Neigh | 0.095222 | 0.095222 | 0.095222 | 0.0 | 6.14 Comm | 0.079981 | 0.079981 | 0.079981 | 0.0 | 5.16 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.07 Other | | 0.1004 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 146 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102527 -388.62583 -388.62583 138.765 118.73182 126.69444 170.86875 -388.62583 0 1102600 -388.6265 -388.6265 3.7149679 7.7592538 -11.045228 14.430877 -388.6265 0 1102700 -388.62655 -388.62655 -2.0305331 -3.9661575 -0.16004244 -1.9653994 -388.62655 0 1102800 -388.62655 -388.62655 -1.2074424 -0.0087246669 -1.1412372 -2.4723654 -388.62655 0 1102900 -388.62655 -388.62655 0.55383864 -0.61678435 -1.484412 3.7627122 -388.62655 0 1103000 -388.62655 -388.62655 -0.19360486 -0.31618886 -0.094592332 -0.17003337 -388.62655 0 1103100 -388.62655 -388.62655 -0.096170834 -0.14122897 -0.097523287 -0.049760247 -388.62655 0 1103200 -388.62655 -388.62655 -0.049795756 -0.024597467 -0.094418035 -0.030371766 -388.62655 0 1103300 -388.62655 -388.62655 -0.0035763382 -0.0046570349 -0.0021393639 -0.0039326157 -388.62655 0 1103318 -388.62655 -388.62655 -0.00016891352 0.0004649603 -0.0019333495 0.00096164868 -388.62655 0 Loop time of 1.00407 on 1 procs for 791 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 = -388.625832939 -388.626553605 -388.626553605 Force two-norm initial, final = 0.296082 4.23134e-06 Force max component initial, final = 0.204921 2.31933e-06 Final line search alpha, max atom move = 1 2.31933e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90755 | 0.90755 | 0.90755 | 0.0 | 90.39 Neigh | 0.021317 | 0.021317 | 0.021317 | 0.0 | 2.12 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 1.82 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.05597 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1103318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103318 -388.62606 -388.62606 -16.175045 -12.049633 -19.0983 -17.377204 -388.62606 0 1103400 -388.62607 -388.62607 0.041166116 0.043602769 0.007648859 0.07224672 -388.62607 0 1103500 -388.62607 -388.62607 0.13241074 0.030980593 0.19469643 0.1715552 -388.62607 0 1103600 -388.62607 -388.62607 0.042031313 -0.034220286 0.042345034 0.11796919 -388.62607 0 1103674 -388.62607 -388.62607 -1.4340099e-05 -0.00010025604 8.098916e-05 -2.3753416e-05 -388.62607 0 Loop time of 0.450723 on 1 procs for 356 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 = -388.62606125 -388.626068801 -388.626068801 Force two-norm initial, final = 0.034524 4.00891e-06 Force max component initial, final = 0.0229134 8.30323e-07 Final line search alpha, max atom move = 1 8.30323e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35035 | 0.35035 | 0.35035 | 0.0 | 77.73 Neigh | 0.0025949 | 0.0025949 | 0.0025949 | 0.0 | 0.58 Comm | 0.0079012 | 0.0079012 | 0.0079012 | 0.0 | 1.75 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.08 Other | | 0.08945 | | | 19.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1103674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103674 -388.61848 -388.61848 -142.22096 -124.8306 -127.05946 -174.77282 -388.61848 0 1103700 -388.61905 -388.61905 6.2837744 5.3137815 7.7632744 5.7742673 -388.61905 0 1103800 -388.61929 -388.61929 -3.3251518 -11.854183 -5.0767476 6.9554747 -388.61929 0 1103900 -388.6193 -388.6193 -0.32809137 -0.31139006 -0.34073795 -0.33214611 -388.6193 0 1104000 -388.6193 -388.6193 -0.55803746 -0.46584334 -0.64904494 -0.55922411 -388.6193 0 1104100 -388.6193 -388.6193 0.28520618 0.49920352 0.259284 0.097131023 -388.6193 0 1104200 -388.6193 -388.6193 0.0034957861 0.0019539642 0.038413273 -0.029879879 -388.6193 0 1104300 -388.6193 -388.6193 0.023542888 0.10748882 -0.047645981 0.010785829 -388.6193 0 1104400 -388.6193 -388.6193 -0.039973742 -0.038050512 -0.040535148 -0.041335565 -388.6193 0 1104500 -388.6193 -388.6193 -4.0903406e-05 -0.0001417346 4.8617996e-05 -2.9593618e-05 -388.6193 0 1104600 -388.6193 -388.6193 -1.2895553e-06 1.3957695e-06 5.1246553e-06 -1.0389091e-05 -388.6193 0 1104700 -388.6193 -388.6193 3.7627739e-09 4.3045392e-08 1.0950294e-08 -4.2707364e-08 -388.6193 0 1104773 -388.6193 -388.6193 -7.8016005e-09 -1.4471117e-08 -4.3432903e-09 -4.5903944e-09 -388.6193 0 Loop time of 1.33129 on 1 procs for 1099 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 = -388.61847762 -388.619295988 -388.619295988 Force two-norm initial, final = 0.303292 3.0812e-11 Force max component initial, final = 0.209677 1.73541e-11 Final line search alpha, max atom move = 1 1.73541e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 79.36 Neigh | 0.03914 | 0.03914 | 0.03914 | 0.0 | 2.94 Comm | 0.089688 | 0.089688 | 0.089688 | 0.0 | 6.74 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.08 Other | | 0.1447 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1104773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104773 -388.60816 -388.60816 -227.95074 -183.84637 -124.21694 -375.78892 -388.60816 0 1104800 -388.61247 -388.61247 -316.87896 -500.55289 -181.41584 -268.66817 -388.61247 0 1104900 -388.61529 -388.61529 -11.470808 -19.108107 -6.9035311 -8.4007866 -388.61529 0 1105000 -388.61533 -388.61533 -0.089153859 -0.20745954 -0.08340784 0.023405801 -388.61533 0 1105100 -388.61533 -388.61533 -2.0212275 -2.6022775 0.01806872 -3.4794737 -388.61533 0 1105200 -388.61533 -388.61533 0.15426972 1.2653504 0.10793982 -0.91048109 -388.61533 0 1105274 -388.61533 -388.61533 0.028773447 0.028055779 0.040560643 0.01770392 -388.61533 0 Loop time of 0.686813 on 1 procs for 501 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608160349 -388.615334473 -388.615334473 Force two-norm initial, final = 0.530021 7.92956e-05 Force max component initial, final = 0.450633 4.85581e-05 Final line search alpha, max atom move = 1 4.85581e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55182 | 0.55182 | 0.55182 | 0.0 | 80.34 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.93 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 6.57 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.06908 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1105274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105274 -388.62015 -388.62015 -367.37402 -463.10464 -99.674302 -539.34312 -388.62015 0 1105300 -388.62675 -388.62675 -225.11754 -267.20035 -212.9477 -195.20458 -388.62675 0 1105400 -388.62961 -388.62961 -19.528592 -8.8150251 -27.045186 -22.725564 -388.62961 0 1105500 -388.62973 -388.62973 -0.48497869 -1.0211938 -0.14325675 -0.29048549 -388.62973 0 1105600 -388.62974 -388.62974 -0.49790594 -0.38515405 -0.94227044 -0.16629335 -388.62974 0 1105700 -388.62974 -388.62974 -0.09547795 -0.10084665 0.0024067344 -0.18799393 -388.62974 0 1105800 -388.62974 -388.62974 -0.023374898 -0.038655249 -0.036346821 0.0048773759 -388.62974 0 1105900 -388.62974 -388.62974 -0.015049183 -0.081662922 -0.023105132 0.059620506 -388.62974 0 1106000 -388.62974 -388.62974 0.032018855 0.0332227 0.032880418 0.029953446 -388.62974 0 1106025 -388.62974 -388.62974 0.0055514027 0.0050311035 0.0047326035 0.006890501 -388.62974 0 Loop time of 0.687465 on 1 procs for 751 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 = -388.620147081 -388.629740273 -388.629740273 Force two-norm initial, final = 0.87259 1.21426e-05 Force max component initial, final = 0.645759 8.25062e-06 Final line search alpha, max atom move = 1 8.25062e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55084 | 0.55084 | 0.55084 | 0.0 | 80.13 Neigh | 0.042776 | 0.042776 | 0.042776 | 0.0 | 6.22 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 3.33 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.13 Other | | 0.0699 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 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 : 1106025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106025 -388.65799 -388.65799 -334.20833 -314.35376 -84.845829 -603.42541 -388.65799 0 1106100 -388.66757 -388.66757 -46.632061 -32.005173 -83.555844 -24.335166 -388.66757 0 1106200 -388.66813 -388.66813 -1.8253755 -3.0319605 -1.8869838 -0.55718229 -388.66813 0 1106300 -388.66816 -388.66816 -2.8304147 -3.8797192 -3.480923 -1.1306019 -388.66816 0 1106400 -388.66816 -388.66816 0.18965782 0.64245793 0.41978791 -0.49327239 -388.66816 0 1106500 -388.66816 -388.66816 0.039212837 -0.018017617 0.042258794 0.093397335 -388.66816 0 1106600 -388.66816 -388.66816 0.24810039 0.3706293 0.017720911 0.35595097 -388.66816 0 1106700 -388.66816 -388.66816 0.084760155 0.24827326 0.033779398 -0.027772193 -388.66816 0 1106800 -388.66816 -388.66816 0.0073113669 0.087427855 -0.031561444 -0.03393231 -388.66816 0 1106900 -388.66816 -388.66816 -7.3131769e-07 -0.0001680546 8.7431523e-05 7.8429126e-05 -388.66816 0 1107000 -388.66816 -388.66816 3.8698561e-05 0.00048471594 -0.00021362499 -0.00015499527 -388.66816 0 1107100 -388.66816 -388.66816 -2.4041863e-05 -4.6833096e-05 -7.3481341e-06 -1.794436e-05 -388.66816 0 1107200 -388.66816 -388.66816 1.257849e-09 -6.1520976e-10 3.7280953e-09 6.6066151e-10 -388.66816 0 1107300 -388.66816 -388.66816 3.9066287e-09 3.8036574e-09 5.8987963e-09 2.0174324e-09 -388.66816 0 1107400 -388.66816 -388.66816 -1.9341304e-09 -1.4600463e-12 -7.5044579e-09 1.7035268e-09 -388.66816 0 1107406 -388.66816 -388.66816 -9.9974441e-09 -1.1965064e-08 -2.3521128e-09 -1.5675156e-08 -388.66816 0 Loop time of 1.85327 on 1 procs for 1381 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 = -388.657992256 -388.668162168 -388.668162168 Force two-norm initial, final = 0.838202 2.42516e-11 Force max component initial, final = 0.721405 1.87457e-11 Final line search alpha, max atom move = 1 1.87457e-11 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5181 | 1.5181 | 1.5181 | 0.0 | 81.91 Neigh | 0.054453 | 0.054453 | 0.054453 | 0.0 | 2.94 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 3.53 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.013213 | 0.013213 | 0.013213 | 0.0 | 0.71 Other | | 0.2018 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107406 -388.71839 -388.71839 -305.68861 -281.4196 -104.32612 -531.3201 -388.71839 0 1107500 -388.72826 -388.72826 22.783621 32.824211 -28.277502 63.804154 -388.72826 0 1107600 -388.72898 -388.72898 -1.7121472 8.0650167 -10.459155 -2.7423037 -388.72898 0 1107700 -388.72899 -388.72899 3.9224959 1.4379164 4.423667 5.9059043 -388.72899 0 1107800 -388.729 -388.729 -0.0647062 -0.10465358 0.077778161 -0.16724318 -388.729 0 1107900 -388.729 -388.729 0.034596983 -0.17383261 0.62064703 -0.34302347 -388.729 0 1108000 -388.729 -388.729 -0.00058504357 -0.001524974 -0.001573785 0.0013436283 -388.729 0 1108100 -388.729 -388.729 -0.00030320159 -0.00073398822 -5.7821858e-05 -0.00011779471 -388.729 0 1108200 -388.729 -388.729 -7.6276091e-08 5.0608631e-07 1.1846228e-07 -8.5337685e-07 -388.729 0 1108274 -388.729 -388.729 -8.6609148e-09 5.8244744e-09 -1.1178426e-08 -2.0628793e-08 -388.729 0 Loop time of 1.38865 on 1 procs for 868 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 = -388.718388012 -388.72900039 -388.72900039 Force two-norm initial, final = 0.756238 3.03067e-11 Force max component initial, final = 0.634433 2.46385e-11 Final line search alpha, max atom move = 1 2.46385e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 74.49 Neigh | 0.14404 | 0.14404 | 0.14404 | 0.0 | 10.37 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 2.53 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1739 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108274 -388.80061 -388.80061 -284.09295 -267.50293 -118.95023 -465.82568 -388.80061 0 1108300 -388.80726 -388.80726 119.42324 95.875704 224.9834 37.410632 -388.80726 0 1108400 -388.80876 -388.80876 0.21376234 -4.2849342 3.2596453 1.6665759 -388.80876 0 1108500 -388.80882 -388.80882 -0.26894832 -0.58928915 -0.081576779 -0.13597904 -388.80882 0 1108600 -388.80882 -388.80882 0.15808671 -0.01443671 0.42733064 0.061366186 -388.80882 0 1108700 -388.80882 -388.80882 0.11159624 0.11390583 0.11532308 0.10555983 -388.80882 0 1108800 -388.80882 -388.80882 -0.015641714 0.010082701 0.01018847 -0.067196314 -388.80882 0 1108900 -388.80882 -388.80882 -0.005435562 -0.010691911 -0.015817717 0.010202942 -388.80882 0 1109000 -388.80882 -388.80882 -0.0031503089 -0.0031331775 -0.0044335832 -0.0018841662 -388.80882 0 1109100 -388.80882 -388.80882 5.6478556e-06 4.0429565e-06 6.4653147e-06 6.4352957e-06 -388.80882 0 1109200 -388.80882 -388.80882 -9.1133408e-08 -2.9781426e-07 1.3274141e-07 -1.0832737e-07 -388.80882 0 1109224 -388.80882 -388.80882 1.7546764e-06 1.8113486e-06 2.2162162e-06 1.2364645e-06 -388.80882 0 Loop time of 1.37524 on 1 procs for 950 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 = -388.800610397 -388.808824276 -388.808824276 Force two-norm initial, final = 0.69169 3.72433e-09 Force max component initial, final = 0.555601 2.64101e-09 Final line search alpha, max atom move = 1 2.64101e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 72.73 Neigh | 0.090382 | 0.090382 | 0.090382 | 0.0 | 6.57 Comm | 0.070303 | 0.070303 | 0.070303 | 0.0 | 5.11 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.011765 | 0.011765 | 0.011765 | 0.0 | 0.86 Other | | 0.2024 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109224 -388.89338 -388.89338 -328.32952 -288.70391 -136.49064 -559.79401 -388.89338 0 1109300 -388.90263 -388.90263 -115.91643 -103.12042 -166.55732 -78.071539 -388.90263 0 1109400 -388.90294 -388.90294 9.7263203 6.3107605 15.414817 7.4533834 -388.90294 0 1109500 -388.90297 -388.90297 -0.27462844 -0.20854193 -0.85132724 0.23598386 -388.90297 0 1109600 -388.90297 -388.90297 -0.36976416 -0.27985339 -0.43362262 -0.39581648 -388.90297 0 1109700 -388.90297 -388.90297 -0.14526531 -0.1500816 -0.20145235 -0.084261986 -388.90297 0 1109800 -388.90297 -388.90297 -0.49361126 -0.33479397 -0.59430035 -0.55173947 -388.90297 0 1109900 -388.90297 -388.90297 -0.027526274 -0.031054751 -0.029867985 -0.021656085 -388.90297 0 1110000 -388.90297 -388.90297 0.0083363246 0.0051575292 -0.024105774 0.043957218 -388.90297 0 1110100 -388.90297 -388.90297 0.0016987027 0.00071570078 0.0018440565 0.0025363509 -388.90297 0 1110200 -388.90297 -388.90297 3.7759609e-05 4.3072695e-05 4.2269915e-05 2.7936216e-05 -388.90297 0 1110300 -388.90297 -388.90297 -2.1728323e-07 1.001955e-06 7.4941614e-06 -9.1479662e-06 -388.90297 0 1110400 -388.90297 -388.90297 -6.6721103e-09 -1.1577221e-08 -6.9828971e-09 -1.4562132e-09 -388.90297 0 1110500 -388.90297 -388.90297 -2.5933223e-09 -4.6121737e-09 -2.9396206e-09 -2.2817259e-10 -388.90297 0 1110564 -388.90297 -388.90297 6.8848042e-10 2.1178088e-11 7.8977438e-10 1.2544888e-09 -388.90297 0 Loop time of 2.02645 on 1 procs for 1340 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 = -388.893377316 -388.902971978 -388.902971978 Force two-norm initial, final = 0.808887 2.17655e-12 Force max component initial, final = 0.667142 1.49501e-12 Final line search alpha, max atom move = 1 1.49501e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 80.04 Neigh | 0.12777 | 0.12777 | 0.12777 | 0.0 | 6.30 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 1.79 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.07 Other | | 0.2386 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -389.00762 -389.00762 -507.7863 -363.54212 -218.94157 -940.87521 -389.00762 0 1110600 -389.02094 -389.02094 -63.86568 -29.046337 -37.654159 -124.89654 -389.02094 0 1110700 -389.02285 -389.02285 -2.3889655 -5.0019061 0.37350434 -2.5384947 -389.02285 0 1110800 -389.02304 -389.02304 2.8802997 3.9927744 1.9069122 2.7412125 -389.02304 0 1110900 -389.02305 -389.02305 0.75524748 0.71731025 0.8164354 0.73199679 -389.02305 0 1111000 -389.02305 -389.02305 0.062130598 -0.14852805 0.039400599 0.29551925 -389.02305 0 1111100 -389.02305 -389.02305 -0.073105842 -0.16708945 0.028034294 -0.080262373 -389.02305 0 1111200 -389.02305 -389.02305 0.0027623207 -0.029490553 0.067852082 -0.030074566 -389.02305 0 1111300 -389.02305 -389.02305 2.7914547e-05 -0.0018181668 0.0046628489 -0.0027609385 -389.02305 0 1111400 -389.02305 -389.02305 1.1335641e-05 5.5224273e-05 0.0001585132 -0.00017973055 -389.02305 0 1111500 -389.02305 -389.02305 -2.2522529e-06 6.3072089e-06 -1.1830554e-05 -1.2334138e-06 -389.02305 0 Loop time of 1.04187 on 1 procs for 936 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 = -389.007617939 -389.023047421 -389.023047421 Force two-norm initial, final = 1.26947 1.60469e-08 Force max component initial, final = 1.12019 1.40693e-08 Final line search alpha, max atom move = 1 1.40693e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82148 | 0.82148 | 0.82148 | 0.0 | 78.85 Neigh | 0.073975 | 0.073975 | 0.073975 | 0.0 | 7.10 Comm | 0.058483 | 0.058483 | 0.058483 | 0.0 | 5.61 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.11 Other | | 0.08663 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111500 -389.1434 -389.1434 -361.00651 -158.89593 -114.74398 -809.37961 -389.1434 0 1111600 -389.15323 -389.15323 -16.681044 0.32682456 -25.027289 -25.342667 -389.15323 0 1111700 -389.1533 -389.1533 0.78525904 1.0180732 0.62563012 0.71207382 -389.1533 0 1111800 -389.1533 -389.1533 -0.00078551176 0.033269948 0.0063279711 -0.041954455 -389.1533 0 1111900 -389.1533 -389.1533 7.2568306e-05 0.0024562914 -0.0015628655 -0.00067572091 -389.1533 0 1112000 -389.1533 -389.1533 0.00040142969 0.00098184349 -0.00046306979 0.00068551538 -389.1533 0 1112058 -389.1533 -389.1533 3.2969342e-05 4.1199792e-05 2.9157509e-05 2.8550726e-05 -389.1533 0 Loop time of 0.778808 on 1 procs for 558 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 = -389.143400908 -389.153297876 -389.153297876 Force two-norm initial, final = 1.03743 6.96899e-08 Force max component initial, final = 0.962558 4.89555e-08 Final line search alpha, max atom move = 1 4.89555e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64738 | 0.64738 | 0.64738 | 0.0 | 83.12 Neigh | 0.043538 | 0.043538 | 0.043538 | 0.0 | 5.59 Comm | 0.046716 | 0.046716 | 0.046716 | 0.0 | 6.00 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.04055 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112058 -389.27063 -389.27063 -253.47155 -49.420707 -50.482404 -660.51154 -389.27063 0 1112100 -389.27757 -389.27757 -25.010093 -90.43991 -21.353567 36.763199 -389.27757 0 1112200 -389.27785 -389.27785 2.5868832 1.1358636 2.926397 3.6983889 -389.27785 0 1112300 -389.27786 -389.27786 1.9147621 0.77262902 3.3509143 1.6207431 -389.27786 0 1112400 -389.27786 -389.27786 1.4042381 1.0957646 1.0911651 2.0257847 -389.27786 0 1112500 -389.27786 -389.27786 -0.010949476 -0.030992167 0.011616606 -0.013472867 -389.27786 0 1112600 -389.27786 -389.27786 0.056475112 0.05677914 0.054178751 0.058467445 -389.27786 0 1112700 -389.27786 -389.27786 -0.034705101 -0.13935652 -0.017372501 0.052613713 -389.27786 0 1112800 -389.27786 -389.27786 0.027469613 0.033440482 0.027477102 0.021491256 -389.27786 0 1112900 -389.27786 -389.27786 1.5587921e-05 1.7373688e-05 0.00043871438 -0.0004093243 -389.27786 0 1113000 -389.27786 -389.27786 1.5082193e-06 2.9704734e-06 1.3520435e-06 2.021409e-07 -389.27786 0 1113100 -389.27786 -389.27786 -3.0287045e-08 -2.1680251e-08 -3.1906769e-08 -3.7274114e-08 -389.27786 0 1113154 -389.27786 -389.27786 -7.6038619e-09 -1.0547325e-08 -3.4515094e-09 -8.812751e-09 -389.27786 0 Loop time of 0.717735 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.270626903 -389.277861164 -389.277861164 Force two-norm initial, final = 0.83892 1.73834e-11 Force max component initial, final = 0.785016 1.25269e-11 Final line search alpha, max atom move = 1 1.25269e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58458 | 0.58458 | 0.58458 | 0.0 | 81.45 Neigh | 0.033114 | 0.033114 | 0.033114 | 0.0 | 4.61 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 3.45 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.15 Other | | 0.07398 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113154 -389.38429 -389.38429 -263.92324 -120.27029 -96.756223 -574.74321 -389.38429 0 1113200 -389.39 -389.39 3.4038712 -3.6602584 10.945121 2.926751 -389.39 0 1113300 -389.39025 -389.39025 -2.7610055 -0.61885143 -5.36673 -2.2974351 -389.39025 0 1113400 -389.39025 -389.39025 -1.9100013 -4.2022955 -2.1199769 0.59226846 -389.39025 0 1113500 -389.39026 -389.39026 -0.98708495 0.11131945 -1.7646056 -1.3079687 -389.39026 0 1113600 -389.39026 -389.39026 -0.058550072 -0.049997494 0.10293108 -0.2285838 -389.39026 0 1113700 -389.39026 -389.39026 -0.0015927211 -0.0011667189 -0.00084872744 -0.002762717 -389.39026 0 1113800 -389.39026 -389.39026 -0.00018641481 -0.00031354963 -7.7915774e-05 -0.00016777902 -389.39026 0 1113900 -389.39026 -389.39026 -2.9525795e-07 -1.5801021e-06 -1.9075025e-06 2.6018307e-06 -389.39026 0 1114000 -389.39026 -389.39026 -6.0709549e-09 -3.9227806e-08 2.4110818e-09 1.860386e-08 -389.39026 0 1114064 -389.39026 -389.39026 -8.9239738e-09 -9.5596877e-09 -7.1964901e-09 -1.0015743e-08 -389.39026 0 Loop time of 1.03934 on 1 procs for 910 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 = -389.384292844 -389.390256687 -389.390256687 Force two-norm initial, final = 0.75392 2.08545e-11 Force max component initial, final = 0.682782 1.19e-11 Final line search alpha, max atom move = 1 1.19e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87263 | 0.87263 | 0.87263 | 0.0 | 83.96 Neigh | 0.030311 | 0.030311 | 0.030311 | 0.0 | 2.92 Comm | 0.033275 | 0.033275 | 0.033275 | 0.0 | 3.20 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.09 Other | | 0.102 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 96 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 : 1114064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114064 -389.47972 -389.47972 -121.09617 23.713522 -31.874524 -355.1275 -389.47972 0 1114100 -389.48261 -389.48261 2.7435927 43.189081 -34.440035 -0.5182678 -389.48261 0 1114200 -389.48277 -389.48277 -0.37391957 -1.1427594 0.2861415 -0.26514082 -389.48277 0 1114300 -389.48277 -389.48277 -0.035462655 -0.18577754 0.015970075 0.0634195 -389.48277 0 1114400 -389.48277 -389.48277 -0.0041690165 -0.0021983652 -0.0063428981 -0.0039657864 -389.48277 0 1114497 -389.48277 -389.48277 3.2170765e-05 -0.0011355795 0.00098478512 0.00024730665 -389.48277 0 Loop time of 0.680946 on 1 procs for 433 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 = -389.479720389 -389.482767272 -389.482767272 Force two-norm initial, final = 0.466016 1.81904e-06 Force max component initial, final = 0.421701 1.34787e-06 Final line search alpha, max atom move = 1 1.34787e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51328 | 0.51328 | 0.51328 | 0.0 | 75.38 Neigh | 0.053018 | 0.053018 | 0.053018 | 0.0 | 7.79 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 3.56 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.07 Other | | 0.08989 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1114497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114497 -389.54528 -389.54528 -53.723946 87.827875 24.988725 -273.98844 -389.54528 0 1114500 -389.54547 -389.54547 -6.6547238 -192.78025 -90.916518 263.7326 -389.54547 0 1114600 -389.54654 -389.54654 -3.5029634 1.6178639 -6.3333078 -5.7934462 -389.54654 0 1114700 -389.54654 -389.54654 -1.3752352 -3.2241692 0.38942706 -1.2909636 -389.54654 0 1114800 -389.54655 -389.54655 -1.0118675 -0.03159519 -2.5459602 -0.45804725 -389.54655 0 1114900 -389.54655 -389.54655 0.21748352 0.17841826 0.15464208 0.31939021 -389.54655 0 1115000 -389.54655 -389.54655 0.020760974 0.010296178 0.0064160919 0.045570651 -389.54655 0 1115100 -389.54655 -389.54655 0.0057056827 0.0041456115 -0.00057992122 0.013551358 -389.54655 0 1115200 -389.54655 -389.54655 0.0011737458 0.00085041726 -0.0012902577 0.0039610779 -389.54655 0 1115203 -389.54655 -389.54655 0.0028487669 0.0018251008 0.0034599089 0.0032612911 -389.54655 0 Loop time of 0.938112 on 1 procs for 706 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 = -389.545283437 -389.546548538 -389.546548538 Force two-norm initial, final = 0.362904 7.62967e-06 Force max component initial, final = 0.325277 4.10719e-06 Final line search alpha, max atom move = 1 4.10719e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73691 | 0.73691 | 0.73691 | 0.0 | 78.55 Neigh | 0.035061 | 0.035061 | 0.035061 | 0.0 | 3.74 Comm | 0.028715 | 0.028715 | 0.028715 | 0.0 | 3.06 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.07 Other | | 0.1366 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115203 -389.57576 -389.57576 -15.48659 59.388433 63.90383 -169.75203 -389.57576 0 1115300 -389.57604 -389.57604 -0.6612025 -1.0271222 -0.36315516 -0.59333013 -389.57604 0 1115400 -389.57604 -389.57604 0.20162508 0.15730103 0.25125454 0.19631966 -389.57604 0 1115500 -389.57604 -389.57604 0.093312132 0.10936286 0.08884697 0.081726567 -389.57604 0 1115600 -389.57604 -389.57604 -0.02059712 -0.068854276 0.028451893 -0.021388977 -389.57604 0 1115700 -389.57604 -389.57604 -6.255426e-05 -0.0010490302 -0.00066606577 0.0015274332 -389.57604 0 1115800 -389.57604 -389.57604 -6.8531485e-07 -3.400612e-06 2.0366717e-06 -6.9200431e-07 -389.57604 0 1115900 -389.57604 -389.57604 -6.3874401e-07 -5.8871705e-07 -6.7423198e-07 -6.5328299e-07 -389.57604 0 1116000 -389.57604 -389.57604 2.9820993e-08 5.0624911e-08 -4.7683973e-08 8.652204e-08 -389.57604 0 1116057 -389.57604 -389.57604 9.5109292e-09 4.0225921e-09 6.835677e-09 1.7674519e-08 -389.57604 0 Loop time of 0.912166 on 1 procs for 854 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 = -389.575758656 -389.576039565 -389.576039565 Force two-norm initial, final = 0.230406 2.35883e-11 Force max component initial, final = 0.201512 2.09855e-11 Final line search alpha, max atom move = 1 2.09855e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7686 | 0.7686 | 0.7686 | 0.0 | 84.26 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 1.45 Comm | 0.060647 | 0.060647 | 0.060647 | 0.0 | 6.65 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.0686 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1116057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116057 -389.57544 -389.57544 67.370269 30.729222 94.463888 76.917698 -389.57544 0 1116100 -389.57556 -389.57556 -0.61431786 0.31837272 -1.4686456 -0.69268068 -389.57556 0 1116200 -389.57557 -389.57557 0.17549307 0.80605327 -0.80821476 0.5286407 -389.57557 0 1116300 -389.57557 -389.57557 0.042333987 0.063637039 -0.039959455 0.10332438 -389.57557 0 1116400 -389.57557 -389.57557 0.0018529168 0.0019370543 0.0090772807 -0.0054555845 -389.57557 0 1116500 -389.57557 -389.57557 0.0002521209 0.00022364014 0.00032648252 0.00020624003 -389.57557 0 1116577 -389.57557 -389.57557 -2.0519467e-07 -4.043349e-08 -2.0017599e-07 -3.7497453e-07 -389.57557 0 Loop time of 0.576376 on 1 procs for 520 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 = -389.575438256 -389.575565889 -389.575565889 Force two-norm initial, final = 0.154408 9.15666e-10 Force max component initial, final = 0.112134 4.45136e-10 Final line search alpha, max atom move = 1 4.45136e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43537 | 0.43537 | 0.43537 | 0.0 | 75.54 Neigh | 0.0050542 | 0.0050542 | 0.0050542 | 0.0 | 0.88 Comm | 0.041 | 0.041 | 0.041 | 0.0 | 7.11 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.11 Other | | 0.09422 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1116577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116577 -389.55019 -389.55019 102.30793 1.3183928 97.808145 207.79726 -389.55019 0 1116600 -389.55078 -389.55078 -2.0973931 -1.4134429 -2.6598529 -2.2188837 -389.55078 0 1116700 -389.55082 -389.55082 -1.6490539 -3.8761431 -1.2497678 0.17874926 -389.55082 0 1116800 -389.55082 -389.55082 -1.5744153 -1.9315594 -0.14526707 -2.6464194 -389.55082 0 1116900 -389.55082 -389.55082 -1.0276446 -0.21155574 -1.3373651 -1.5340129 -389.55082 0 1117000 -389.55082 -389.55082 -0.027610721 -0.51963609 -0.079561226 0.51636515 -389.55082 0 1117100 -389.55082 -389.55082 0.0011092172 0.0021649541 0.0014969663 -0.00033426858 -389.55082 0 1117200 -389.55082 -389.55082 -4.7239151e-05 -3.6698364e-05 -3.3600284e-05 -7.1418805e-05 -389.55082 0 1117285 -389.55082 -389.55082 1.0720839e-07 7.8439927e-08 8.0851161e-08 1.6233407e-07 -389.55082 0 Loop time of 0.770566 on 1 procs for 708 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.55018857 -389.550824755 -389.550824755 Force two-norm initial, final = 0.285534 8.13377e-09 Force max component initial, final = 0.246687 1.66281e-09 Final line search alpha, max atom move = 0.5 8.31406e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61789 | 0.61789 | 0.61789 | 0.0 | 80.19 Neigh | 0.01433 | 0.01433 | 0.01433 | 0.0 | 1.86 Comm | 0.047772 | 0.047772 | 0.047772 | 0.0 | 6.20 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.11 Other | | 0.08961 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1117285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117285 -389.50808 -389.50808 56.111197 -62.735333 48.895929 182.173 -389.50808 0 1117300 -389.50869 -389.50869 25.29548 63.119479 -7.7716157 20.538578 -389.50869 0 1117400 -389.50878 -389.50878 1.9366 5.5492708 3.2567297 -2.9962007 -389.50878 0 1117500 -389.50878 -389.50878 -0.39345197 2.2322246 -5.1707519 1.7581714 -389.50878 0 1117600 -389.50879 -389.50879 -0.016562798 -0.01690679 0.0069958766 -0.039777481 -389.50879 0 1117700 -389.50879 -389.50879 0.00060556532 0.00056575388 -0.00016854086 0.0014194829 -389.50879 0 1117800 -389.50879 -389.50879 3.9464956e-05 1.586182e-05 9.5972171e-05 6.5608761e-06 -389.50879 0 1117900 -389.50879 -389.50879 1.9595282e-05 2.1888145e-05 1.6169486e-05 2.0728215e-05 -389.50879 0 1118000 -389.50879 -389.50879 -1.637885e-07 -2.256854e-07 -1.6029606e-07 -1.0538404e-07 -389.50879 0 1118100 -389.50879 -389.50879 -1.3169193e-08 -1.4767254e-08 -3.9035748e-09 -2.0836751e-08 -389.50879 0 1118200 -389.50879 -389.50879 -6.7903341e-09 -1.9913301e-09 -8.1127505e-09 -1.0266922e-08 -389.50879 0 1118227 -389.50879 -389.50879 2.6132252e-09 2.6645463e-09 3.1848846e-09 1.9902446e-09 -389.50879 0 Loop time of 0.836828 on 1 procs for 942 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 = -389.508084456 -389.508786177 -389.508786177 Force two-norm initial, final = 0.254812 8.05515e-12 Force max component initial, final = 0.216296 3.78175e-12 Final line search alpha, max atom move = 1 3.78175e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71617 | 0.71617 | 0.71617 | 0.0 | 85.58 Neigh | 0.008285 | 0.008285 | 0.008285 | 0.0 | 0.99 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 2.72 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.13 Other | | 0.08834 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1118227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118227 -389.45703 -389.45703 42.755428 -107.55711 34.048784 201.77461 -389.45703 0 1118300 -389.45781 -389.45781 0.52164794 -0.89570161 1.9096209 0.5510245 -389.45781 0 1118400 -389.45782 -389.45782 -0.08675128 -0.17463212 0.030086852 -0.11570857 -389.45782 0 1118500 -389.45782 -389.45782 -0.51922183 -0.22070655 -0.52670108 -0.81025785 -389.45782 0 1118600 -389.45782 -389.45782 -0.0046905878 -0.045916753 -0.0022754221 0.034120412 -389.45782 0 1118700 -389.45782 -389.45782 0.022417054 0.028241193 0.033941559 0.0050684103 -389.45782 0 1118800 -389.45782 -389.45782 -0.011816505 -0.016546483 -0.01406805 -0.0048349832 -389.45782 0 1118900 -389.45782 -389.45782 0.016382192 0.017442615 0.017945805 0.013758157 -389.45782 0 1119000 -389.45782 -389.45782 2.9068237e-05 0.000225365 0.00023761525 -0.00037577554 -389.45782 0 1119100 -389.45782 -389.45782 4.2134553e-05 4.3054622e-05 4.2422516e-05 4.0926521e-05 -389.45782 0 1119200 -389.45782 -389.45782 3.1045745e-07 2.3421007e-07 1.4467397e-07 5.5248831e-07 -389.45782 0 1119287 -389.45782 -389.45782 5.5397865e-08 6.2406169e-08 6.3057518e-08 4.0729907e-08 -389.45782 0 Loop time of 0.931185 on 1 procs for 1060 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 = -389.457026859 -389.45782458 -389.45782458 Force two-norm initial, final = 0.293133 1.29601e-10 Force max component initial, final = 0.239591 7.4882e-11 Final line search alpha, max atom move = 1 7.4882e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75288 | 0.75288 | 0.75288 | 0.0 | 80.85 Neigh | 0.022396 | 0.022396 | 0.022396 | 0.0 | 2.41 Comm | 0.042512 | 0.042512 | 0.042512 | 0.0 | 4.57 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.12 Other | | 0.1121 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1119287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119287 -389.40446 -389.40446 25.65345 -157.16157 27.216394 206.90552 -389.40446 0 1119300 -389.40505 -389.40505 -5.9717102 -14.152609 1.2265956 -4.9891175 -389.40505 0 1119400 -389.40516 -389.40516 -0.46584063 -1.0940977 0.26590933 -0.56933348 -389.40516 0 1119500 -389.40516 -389.40516 -0.026967852 0.33325733 0.10307784 -0.51723873 -389.40516 0 1119600 -389.40516 -389.40516 -0.0085721931 -0.057897095 0.028790499 0.0033900168 -389.40516 0 1119700 -389.40516 -389.40516 -0.0032231378 -0.0036353208 -0.003646524 -0.0023875686 -389.40516 0 1119800 -389.40516 -389.40516 -0.00013595958 -0.00052422103 -1.0743278e-05 0.00012708556 -389.40516 0 1119900 -389.40516 -389.40516 -1.5269066e-05 1.2893042e-05 -6.1859188e-05 3.158948e-06 -389.40516 0 1120000 -389.40516 -389.40516 6.6162355e-09 -2.5516397e-10 -2.4173844e-09 2.2521255e-08 -389.40516 0 1120100 -389.40516 -389.40516 2.2193658e-08 2.716286e-08 1.0630906e-08 2.8787208e-08 -389.40516 0 1120200 -389.40516 -389.40516 6.9488847e-09 3.2630645e-08 3.5693946e-08 -4.7477937e-08 -389.40516 0 1120274 -389.40516 -389.40516 -3.0847076e-08 -2.6807635e-09 -3.453912e-08 -5.5321346e-08 -389.40516 0 Loop time of 0.655461 on 1 procs for 987 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404461951 -389.405161081 -389.405161081 Force two-norm initial, final = 0.324154 7.91687e-11 Force max component initial, final = 0.245703 6.56818e-11 Final line search alpha, max atom move = 1 6.56818e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55564 | 0.55564 | 0.55564 | 0.0 | 84.77 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.58 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 3.32 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.15 Other | | 0.07308 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1120274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120274 -389.35552 -389.35552 20.784837 -147.15373 18.960605 190.54763 -389.35552 0 1120300 -389.356 -389.356 4.5316999 11.617354 -3.8543166 5.8320623 -389.356 0 1120400 -389.35604 -389.35604 0.23165978 0.32751033 0.50835582 -0.1408868 -389.35604 0 1120500 -389.35604 -389.35604 0.068413411 0.03668301 0.10777348 0.060783744 -389.35604 0 1120600 -389.35604 -389.35604 0.024784585 0.025898979 0.029192133 0.019262642 -389.35604 0 1120700 -389.35604 -389.35604 -0.00010512607 0.00013363191 -0.00050749685 5.8486735e-05 -389.35604 0 1120800 -389.35604 -389.35604 -1.2658944e-05 -8.080875e-06 4.7433813e-05 -7.7329771e-05 -389.35604 0 1120844 -389.35604 -389.35604 -8.1496668e-06 -8.8038622e-06 1.0577106e-06 -1.6702849e-05 -389.35604 0 Loop time of 0.57864 on 1 procs for 570 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 = -389.355523875 -389.356042559 -389.356042559 Force two-norm initial, final = 0.29767 2.29101e-08 Force max component initial, final = 0.22629 1.98323e-08 Final line search alpha, max atom move = 1 1.98323e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47412 | 0.47412 | 0.47412 | 0.0 | 81.94 Neigh | 0.010384 | 0.010384 | 0.010384 | 0.0 | 1.79 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 4.42 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.06789 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1120844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120844 -389.31417 -389.31417 76.955634 -18.18677 29.408124 219.64555 -389.31417 0 1120900 -389.31472 -389.31472 -1.3634353 -2.5600872 4.1906051 -5.7208238 -389.31472 0 1121000 -389.31473 -389.31473 0.61796856 0.65399645 0.75267662 0.4472326 -389.31473 0 1121100 -389.31473 -389.31473 0.029466973 0.097694352 0.13127064 -0.14056407 -389.31473 0 1121200 -389.31473 -389.31473 -0.00022528991 0.0037085234 0.019203586 -0.023587979 -389.31473 0 1121300 -389.31473 -389.31473 0.0040679156 0.0010351198 0.0065525967 0.0046160304 -389.31473 0 1121313 -389.31473 -389.31473 -0.007196625 -0.018945979 -0.0010572932 -0.0015866027 -389.31473 0 Loop time of 0.368927 on 1 procs for 469 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 = -389.314167179 -389.314728176 -389.314728176 Force two-norm initial, final = 0.276127 2.26441e-05 Force max component initial, final = 0.260858 2.2504e-05 Final line search alpha, max atom move = 1 2.2504e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2915 | 0.2915 | 0.2915 | 0.0 | 79.01 Neigh | 0.018325 | 0.018325 | 0.018325 | 0.0 | 4.97 Comm | 0.024346 | 0.024346 | 0.024346 | 0.0 | 6.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.03417 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1121313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121313 -389.28416 -389.28416 107.42364 73.104925 29.26426 219.90173 -389.28416 0 1121400 -389.28463 -389.28463 0.82694819 1.9669375 1.281112 -0.76720492 -389.28463 0 1121500 -389.28464 -389.28464 -0.31708437 0.1119943 -0.16386854 -0.89937887 -389.28464 0 1121600 -389.28464 -389.28464 -0.35426089 -0.50516364 -0.47680584 -0.080813204 -389.28464 0 1121700 -389.28464 -389.28464 -0.68882356 -0.81007189 -0.71661483 -0.53978395 -389.28464 0 1121800 -389.28464 -389.28464 0.0066981379 0.002302398 0.010740742 0.0070512741 -389.28464 0 1121868 -389.28464 -389.28464 -0.0025872895 0.002835949 -0.010065461 -0.00053235622 -389.28464 0 Loop time of 0.666635 on 1 procs for 555 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 = -389.28416063 -389.284638477 -389.284638477 Force two-norm initial, final = 0.286497 1.2588e-05 Force max component initial, final = 0.261193 1.19585e-05 Final line search alpha, max atom move = 1 1.19585e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52426 | 0.52426 | 0.52426 | 0.0 | 78.64 Neigh | 0.055853 | 0.055853 | 0.055853 | 0.0 | 8.38 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 2.10 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.07188 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 50 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 : 1121868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121868 -389.26368 -389.26368 87.707782 88.48649 8.3878867 166.24897 -389.26368 0 1121900 -389.2639 -389.2639 23.217309 5.5809754 45.199308 18.871643 -389.2639 0 1122000 -389.26392 -389.26392 -1.0163398 1.3542788 -0.50008987 -3.9032083 -389.26392 0 1122100 -389.26392 -389.26392 -0.72192145 0.69127085 -1.3878399 -1.4691953 -389.26392 0 1122200 -389.26392 -389.26392 -0.22307539 -0.37602564 -0.077199951 -0.21600059 -389.26392 0 1122300 -389.26392 -389.26392 0.046649369 -0.15413371 0.23683896 0.057242855 -389.26392 0 1122400 -389.26392 -389.26392 0.089515692 0.083381948 0.11710924 0.06805589 -389.26392 0 1122500 -389.26392 -389.26392 0.041152832 0.020857903 0.030969555 0.071631039 -389.26392 0 1122600 -389.26392 -389.26392 0.021713817 0.020609966 0.022967429 0.021564055 -389.26392 0 1122700 -389.26392 -389.26392 4.7180143e-05 -0.00010591134 3.3575618e-05 0.00021387615 -389.26392 0 1122800 -389.26392 -389.26392 3.561317e-07 3.3985149e-06 -2.7890768e-06 4.589571e-07 -389.26392 0 1122900 -389.26392 -389.26392 -1.3871537e-09 6.0425958e-10 -2.9125192e-09 -1.8532015e-09 -389.26392 0 1122949 -389.26392 -389.26392 4.2169308e-09 4.1880831e-09 6.2293451e-09 2.233364e-09 -389.26392 0 Loop time of 0.909693 on 1 procs for 1081 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 = -389.263682781 -389.263919458 -389.263919458 Force two-norm initial, final = 0.228733 9.3543e-12 Force max component initial, final = 0.197495 7.40179e-12 Final line search alpha, max atom move = 1 7.40179e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73698 | 0.73698 | 0.73698 | 0.0 | 81.01 Neigh | 0.011056 | 0.011056 | 0.011056 | 0.0 | 1.22 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.70 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.12 Other | | 0.1358 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 31 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 : 1122949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122949 -389.25197 -389.25197 62.645978 62.281307 0.81440539 124.84222 -389.25197 0 1123000 -389.25206 -389.25206 -0.75438554 0.89165975 0.76980857 -3.9246249 -389.25206 0 1123100 -389.25207 -389.25207 -0.079735574 -0.072967613 -0.099195566 -0.067043545 -389.25207 0 1123200 -389.25207 -389.25207 -0.0012345919 0.018609667 -0.0088136505 -0.013499792 -389.25207 0 1123253 -389.25207 -389.25207 0.0012475138 0.0020518871 0.0027533965 -0.0010627421 -389.25207 0 Loop time of 0.295774 on 1 procs for 304 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 = -389.251969872 -389.252065627 -389.252065627 Force two-norm initial, final = 0.167417 7.58796e-06 Force max component initial, final = 0.148324 3.2718e-06 Final line search alpha, max atom move = 1 3.2718e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2392 | 0.2392 | 0.2392 | 0.0 | 80.87 Neigh | 0.013307 | 0.013307 | 0.013307 | 0.0 | 4.50 Comm | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 2.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.10 Other | | 0.03506 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1123253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123253 -389.24471 -389.24471 -11.493686 -89.977189 -21.967715 77.463847 -389.24471 0 1123300 -389.24475 -389.24475 -0.2763991 -0.87502608 0.29982942 -0.25400065 -389.24475 0 1123400 -389.24475 -389.24475 -0.88545088 -0.58069457 -1.0288341 -1.046824 -389.24475 0 1123500 -389.24475 -389.24475 -0.0038868751 -0.0081116244 -0.030665266 0.027116265 -389.24475 0 1123600 -389.24475 -389.24475 -0.00043706878 -0.0037006212 0.00024978631 0.0021396285 -389.24475 0 1123700 -389.24475 -389.24475 -6.4865681e-05 -5.9571289e-05 -8.126795e-05 -5.3757806e-05 -389.24475 0 1123800 -389.24475 -389.24475 3.4528699e-08 4.1350424e-08 3.054952e-08 3.1686154e-08 -389.24475 0 1123900 -389.24475 -389.24475 -1.1341421e-09 -4.5966184e-10 -2.4054722e-09 -5.372922e-10 -389.24475 0 1123959 -389.24475 -389.24475 -1.6230416e-10 -6.8268485e-10 -2.1154606e-10 4.0731844e-10 -389.24475 0 Loop time of 0.493361 on 1 procs for 706 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 = -389.244705961 -389.244747989 -389.244747989 Force two-norm initial, final = 0.144125 1.87405e-12 Force max component initial, final = 0.10691 8.11243e-13 Final line search alpha, max atom move = 1 8.11243e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41582 | 0.41582 | 0.41582 | 0.0 | 84.28 Neigh | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 1.22 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 3.30 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.14 Other | | 0.05439 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1123959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123959 -389.24688 -389.24688 -7.9654172 -69.450159 -19.057762 64.61167 -389.24688 0 1124000 -389.24695 -389.24695 -0.183382 0.07209212 -0.48212465 -0.14011347 -389.24695 0 1124100 -389.24695 -389.24695 0.017543185 -0.12316604 0.090614249 0.085181346 -389.24695 0 1124200 -389.24695 -389.24695 0.015714173 0.017631723 0.0065983521 0.022912443 -389.24695 0 1124290 -389.24695 -389.24695 0.024609067 0.026381344 0.027574259 0.019871599 -389.24695 0 Loop time of 0.372246 on 1 procs for 331 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 = -389.246880698 -389.246949047 -389.246949047 Force two-norm initial, final = 0.118794 5.32562e-05 Force max component initial, final = 0.0825192 3.27635e-05 Final line search alpha, max atom move = 1 3.27635e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30532 | 0.30532 | 0.30532 | 0.0 | 82.02 Neigh | 0.0071154 | 0.0071154 | 0.0071154 | 0.0 | 1.91 Comm | 0.0082996 | 0.0082996 | 0.0082996 | 0.0 | 2.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.0511 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1124290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124290 -389.25873 -389.25873 -22.316127 -73.271959 -33.244105 39.567682 -389.25873 0 1124300 -389.25886 -389.25886 4.1439282 -7.9885548 -2.6505729 23.070912 -389.25886 0 1124400 -389.25887 -389.25887 0.082348771 -0.31461191 0.27418181 0.28747641 -389.25887 0 1124500 -389.25887 -389.25887 0.1866003 0.19582628 0.23224837 0.13172624 -389.25887 0 1124600 -389.25887 -389.25887 0.14485524 0.17337163 0.13104245 0.13015163 -389.25887 0 1124700 -389.25887 -389.25887 0.0030760917 0.0091900683 -0.0003667429 0.00040494981 -389.25887 0 1124742 -389.25887 -389.25887 -0.0088004019 0.0011764039 -0.01596575 -0.01161186 -389.25887 0 Loop time of 0.314829 on 1 procs for 452 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 = -389.258725632 -389.258867825 -389.258867825 Force two-norm initial, final = 0.117297 2.78399e-05 Force max component initial, final = 0.08706 1.89699e-05 Final line search alpha, max atom move = 1 1.89699e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26096 | 0.26096 | 0.26096 | 0.0 | 82.89 Neigh | 0.0090446 | 0.0090446 | 0.0090446 | 0.0 | 2.87 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 3.38 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.14 Other | | 0.03364 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1124742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124742 -389.28215 -389.28215 24.1487 33.013509 -24.865304 64.297895 -389.28215 0 1124800 -389.28231 -389.28231 -8.6223961 -14.298653 -6.1934169 -5.3751186 -389.28231 0 1124900 -389.28231 -389.28231 -0.53518831 -0.79104046 -0.12084731 -0.69367716 -389.28231 0 1125000 -389.28231 -389.28231 -0.27955765 -0.42454639 0.13018851 -0.54431508 -389.28231 0 1125100 -389.28231 -389.28231 0.029137691 0.0046141658 0.044567105 0.038231803 -389.28231 0 1125150 -389.28231 -389.28231 0.00069490828 -0.0018532115 0.0020635986 0.0018743378 -389.28231 0 Loop time of 0.379053 on 1 procs for 408 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 = -389.282153345 -389.282310485 -389.282310485 Force two-norm initial, final = 0.104223 2.23842e-05 Force max component initial, final = 0.0763953 3.86966e-06 Final line search alpha, max atom move = 1 3.86966e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28994 | 0.28994 | 0.28994 | 0.0 | 76.49 Neigh | 0.0024219 | 0.0024219 | 0.0024219 | 0.0 | 0.64 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 5.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.11 Other | | 0.0643 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1125150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125150 -389.31413 -389.31413 81.68306 139.4767 -8.3232602 113.89574 -389.31413 0 1125200 -389.31431 -389.31431 0.85541553 2.0238494 -0.4470514 0.98944857 -389.31431 0 1125300 -389.31432 -389.31432 -0.3346081 -0.43070209 -0.2830433 -0.29007892 -389.31432 0 1125400 -389.31432 -389.31432 -0.080164362 -0.0019249725 -0.11409551 -0.1244726 -389.31432 0 1125500 -389.31432 -389.31432 -0.14951349 -0.037161637 -0.18555896 -0.22581987 -389.31432 0 1125593 -389.31432 -389.31432 -0.00048921785 -0.00054779777 -0.00059092501 -0.00032893076 -389.31432 0 Loop time of 0.395059 on 1 procs for 443 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 = -389.314131677 -389.314316528 -389.314316528 Force two-norm initial, final = 0.219679 1.55397e-06 Force max component initial, final = 0.165724 7.02277e-07 Final line search alpha, max atom move = 1 7.02277e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31589 | 0.31589 | 0.31589 | 0.0 | 79.96 Neigh | 0.0066292 | 0.0066292 | 0.0066292 | 0.0 | 1.68 Comm | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 2.45 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.11 Other | | 0.06237 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1125593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125593 -389.35043 -389.35043 94.907123 142.57329 -0.49805529 142.64613 -389.35043 0 1125600 -389.35062 -389.35062 -8.7756034 -8.8589802 -4.9643465 -12.503483 -389.35062 0 1125700 -389.35067 -389.35067 1.7957433 1.6080588 3.1473888 0.63178231 -389.35067 0 1125800 -389.35067 -389.35067 0.081411475 0.12667563 -0.0056073954 0.12316619 -389.35067 0 1125833 -389.35067 -389.35067 -0.034152487 -0.050342099 -0.020142369 -0.031972993 -389.35067 0 Loop time of 0.200337 on 1 procs for 240 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 = -389.35042937 -389.350671763 -389.350671763 Force two-norm initial, final = 0.245912 0.000111591 Force max component initial, final = 0.169509 5.98237e-05 Final line search alpha, max atom move = 1 5.98237e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16109 | 0.16109 | 0.16109 | 0.0 | 80.41 Neigh | 0.012307 | 0.012307 | 0.012307 | 0.0 | 6.14 Comm | 0.0066719 | 0.0066719 | 0.0066719 | 0.0 | 3.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.12 Other | | 0.01997 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1125833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125833 -389.38554 -389.38554 -79.178124 -2.641419 -32.501348 -202.3916 -389.38554 0 1125900 -389.38626 -389.38626 -2.7242423 -0.40099298 -5.5003347 -2.2713992 -389.38626 0 1126000 -389.38629 -389.38629 2.2824471 5.8059328 -1.5901283 2.6315366 -389.38629 0 1126100 -389.38629 -389.38629 -0.00045865659 -0.0084636301 0.0018789889 0.0052086714 -389.38629 0 1126200 -389.38629 -389.38629 0.07036604 0.051742116 0.091591429 0.067764575 -389.38629 0 1126300 -389.38629 -389.38629 1.757756e-05 1.004033e-05 -3.4084326e-05 7.6776676e-05 -389.38629 0 1126400 -389.38629 -389.38629 8.2271811e-06 -6.2272117e-06 1.8885146e-05 1.2023609e-05 -389.38629 0 1126500 -389.38629 -389.38629 6.2794915e-09 -4.3394549e-08 1.039974e-09 6.119305e-08 -389.38629 0 1126514 -389.38629 -389.38629 1.6746329e-08 8.3607505e-10 4.446596e-08 4.9369509e-09 -389.38629 0 Loop time of 0.642518 on 1 procs for 681 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 = -389.385541638 -389.386291893 -389.386291893 Force two-norm initial, final = 0.255579 5.39424e-11 Force max component initial, final = 0.240535 5.28337e-11 Final line search alpha, max atom move = 1 5.28337e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52054 | 0.52054 | 0.52054 | 0.0 | 81.02 Neigh | 0.037317 | 0.037317 | 0.037317 | 0.0 | 5.81 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 2.55 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.06748 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126514 -389.41734 -389.41734 -106.00047 -42.053695 -32.067837 -243.87989 -389.41734 0 1126600 -389.41814 -389.41814 -0.51029847 -0.36344326 -0.29716986 -0.87028229 -389.41814 0 1126700 -389.41816 -389.41816 -0.16823654 -0.073307424 -0.33211488 -0.099287306 -389.41816 0 1126800 -389.41816 -389.41816 -0.05772675 -0.050515491 -0.0037634733 -0.11890128 -389.41816 0 1126900 -389.41816 -389.41816 -0.22229293 -0.39772627 -0.30843195 0.039279445 -389.41816 0 1127000 -389.41816 -389.41816 -0.010854386 -0.0083084254 -0.013240792 -0.011013942 -389.41816 0 1127100 -389.41816 -389.41816 -0.0084489554 -0.0050275223 -0.014566523 -0.005752821 -389.41816 0 1127200 -389.41816 -389.41816 -0.0049258639 -0.0030331084 -0.0072541512 -0.0044903322 -389.41816 0 1127300 -389.41816 -389.41816 0.00010332412 9.1818277e-05 0.00012198376 9.6170319e-05 -389.41816 0 1127400 -389.41816 -389.41816 -5.2591805e-10 1.8620074e-08 3.113583e-08 -5.1333658e-08 -389.41816 0 1127414 -389.41816 -389.41816 -6.431531e-09 -8.9707707e-09 2.9790176e-08 -4.0113998e-08 -389.41816 0 Loop time of 0.81729 on 1 procs for 900 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 = -389.417340903 -389.418160107 -389.418160107 Force two-norm initial, final = 0.305321 6.24761e-11 Force max component initial, final = 0.289793 4.76719e-11 Final line search alpha, max atom move = 1 4.76719e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69821 | 0.69821 | 0.69821 | 0.0 | 85.43 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 2.25 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.85 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.12 Other | | 0.07622 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 Neighbor list builds = 47 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 : 1127414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127414 -389.43855 -389.43855 -42.597375 -22.817441 -26.377257 -78.597427 -389.43855 0 1127500 -389.43872 -389.43872 0.63399778 4.1378372 -0.93624822 -1.2995956 -389.43872 0 1127600 -389.43872 -389.43872 0.070717799 0.02427048 0.11055034 0.077332577 -389.43872 0 1127700 -389.43872 -389.43872 0.27041072 0.31858124 0.18515243 0.30749849 -389.43872 0 1127800 -389.43872 -389.43872 -0.0070978861 -0.0084144562 -0.0078527501 -0.0050264521 -389.43872 0 1127881 -389.43872 -389.43872 0.0049774818 0.0078618564 0.0067000149 0.00037057409 -389.43872 0 Loop time of 0.536306 on 1 procs for 467 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 = -389.438549468 -389.438723255 -389.438723255 Force two-norm initial, final = 0.109659 1.23753e-05 Force max component initial, final = 0.0933754 9.33909e-06 Final line search alpha, max atom move = 1 9.33909e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47137 | 0.47137 | 0.47137 | 0.0 | 87.89 Neigh | 0.012229 | 0.012229 | 0.012229 | 0.0 | 2.28 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 2.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.03983 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 28 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 : 1127881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127881 -389.44237 -389.44237 -49.204325 -42.877193 -44.62179 -60.113991 -389.44237 0 1127900 -389.44242 -389.44242 -1.8102962 -10.420927 -2.8722381 7.8622768 -389.44242 0 1128000 -389.44244 -389.44244 -0.50306305 -0.58518599 -0.44757453 -0.47642864 -389.44244 0 1128100 -389.44244 -389.44244 -0.40386403 -0.47722602 -0.46606683 -0.26829924 -389.44244 0 1128200 -389.44244 -389.44244 -0.63798306 -0.80286672 -0.70628361 -0.40479886 -389.44244 0 1128300 -389.44244 -389.44244 0.26938615 0.20953324 0.34755593 0.25106927 -389.44244 0 1128400 -389.44244 -389.44244 -0.013927579 0.050393582 -0.026768472 -0.065407848 -389.44244 0 1128500 -389.44244 -389.44244 -0.0046410959 -0.041412803 0.044958819 -0.017469304 -389.44244 0 1128552 -389.44244 -389.44244 0.035888683 0.02759693 0.049055158 0.03101396 -389.44244 0 Loop time of 0.68848 on 1 procs for 671 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 = -389.442370854 -389.442441443 -389.442441443 Force two-norm initial, final = 0.10422 8.59002e-05 Force max component initial, final = 0.0714107 5.82683e-05 Final line search alpha, max atom move = 1 5.82683e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57277 | 0.57277 | 0.57277 | 0.0 | 83.19 Neigh | 0.011917 | 0.011917 | 0.011917 | 0.0 | 1.73 Comm | 0.017369 | 0.017369 | 0.017369 | 0.0 | 2.52 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.11 Other | | 0.08548 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1128552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128552 -389.42552 -389.42552 -118.82336 -127.57789 -50.142456 -178.74974 -389.42552 0 1128600 -389.42568 -389.42568 4.5073582 4.1696258 4.2791246 5.0733241 -389.42568 0 1128700 -389.42569 -389.42569 -0.14280248 -0.10815414 -0.15351491 -0.16673838 -389.42569 0 1128800 -389.42569 -389.42569 -0.27080764 -0.10260398 -0.34462419 -0.36519475 -389.42569 0 1128888 -389.42569 -389.42569 -0.034804527 -0.036154054 -0.0465616 -0.021697926 -389.42569 0 Loop time of 0.24182 on 1 procs for 336 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 = -389.425521866 -389.425692671 -389.425692671 Force two-norm initial, final = 0.268409 7.57955e-05 Force max component initial, final = 0.212319 5.52948e-05 Final line search alpha, max atom move = 1 5.52948e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19566 | 0.19566 | 0.19566 | 0.0 | 80.91 Neigh | 0.010535 | 0.010535 | 0.010535 | 0.0 | 4.36 Comm | 0.0084472 | 0.0084472 | 0.0084472 | 0.0 | 3.49 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.14 Other | | 0.02679 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1128888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128888 -389.379 -389.379 3.6189982 -48.71349 -16.912049 76.482534 -389.379 0 1128900 -389.37966 -389.37966 2.8608718 -1.9259237 2.0350847 8.4734543 -389.37966 0 1129000 -389.37968 -389.37968 -0.74484565 -0.30381314 -0.34061443 -1.5901094 -389.37968 0 1129100 -389.37968 -389.37968 -0.33639336 -0.29511409 -0.81348319 0.09941721 -389.37968 0 1129200 -389.37968 -389.37968 -0.20111739 -0.21812353 -0.16513714 -0.2200915 -389.37968 0 1129300 -389.37968 -389.37968 -0.10570178 -0.10594353 -0.11368724 -0.097474573 -389.37968 0 1129400 -389.37968 -389.37968 -0.00029378004 2.4726162e-05 0.00055541048 -0.0014614768 -389.37968 0 1129500 -389.37968 -389.37968 0.0001997076 5.8563327e-05 6.7394011e-05 0.00047316546 -389.37968 0 1129540 -389.37968 -389.37968 -0.0001353071 -0.00019320361 -0.00013328713 -7.9430553e-05 -389.37968 0 Loop time of 0.662546 on 1 procs for 652 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378995851 -389.379677024 -389.379677024 Force two-norm initial, final = 0.153104 2.96152e-07 Force max component initial, final = 0.090831 2.29476e-07 Final line search alpha, max atom move = 1 2.29476e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54958 | 0.54958 | 0.54958 | 0.0 | 82.95 Neigh | 0.0098305 | 0.0098305 | 0.0098305 | 0.0 | 1.48 Comm | 0.01637 | 0.01637 | 0.01637 | 0.0 | 2.47 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.12 Other | | 0.08585 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1129540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129540 -389.30256 -389.30256 170.95737 82.74885 34.233903 395.88935 -389.30256 0 1129600 -389.30555 -389.30555 -20.671052 -21.291589 6.7513829 -47.47295 -389.30555 0 1129700 -389.30559 -389.30559 -0.098518599 -1.0947597 -0.41674424 1.2159481 -389.30559 0 1129800 -389.30559 -389.30559 -0.22011169 -0.35009855 0.13129998 -0.44153648 -389.30559 0 1129900 -389.30559 -389.30559 -0.017877491 -0.065741641 0.011594093 0.0005150757 -389.30559 0 1130000 -389.30559 -389.30559 0.056818812 0.01919389 0.090948041 0.060314505 -389.30559 0 1130100 -389.30559 -389.30559 0.00054702486 -0.0020795484 0.00095259038 0.0027680325 -389.30559 0 1130200 -389.30559 -389.30559 0.00028836231 0.0004073464 0.00014639334 0.0003113472 -389.30559 0 1130300 -389.30559 -389.30559 -7.5216213e-07 5.6449739e-06 3.0434457e-06 -1.0944906e-05 -389.30559 0 1130400 -389.30559 -389.30559 -2.8725725e-08 -1.7602785e-08 -3.5510846e-08 -3.3063544e-08 -389.30559 0 1130499 -389.30559 -389.30559 -7.4300451e-10 -6.2745851e-10 6.8401164e-10 -2.2855667e-09 -389.30559 0 Loop time of 0.885448 on 1 procs for 959 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 = -389.302555687 -389.305589828 -389.305589828 Force two-norm initial, final = 0.526236 4.01248e-12 Force max component initial, final = 0.470165 2.7142e-12 Final line search alpha, max atom move = 1 2.7142e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71742 | 0.71742 | 0.71742 | 0.0 | 81.02 Neigh | 0.026422 | 0.026422 | 0.026422 | 0.0 | 2.98 Comm | 0.023622 | 0.023622 | 0.023622 | 0.0 | 2.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.12 Other | | 0.1168 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130499 -389.20556 -389.20556 316.8557 205.08257 94.062042 651.42248 -389.20556 0 1130500 -389.20577 -389.20577 -191.42351 -260.26158 -308.38977 -5.6191895 -389.20577 0 1130600 -389.21163 -389.21163 -1.8258753 -0.68990068 2.8106656 -7.5983907 -389.21163 0 1130700 -389.21165 -389.21165 -2.6476513 -1.9159012 -2.704747 -3.3223058 -389.21165 0 1130800 -389.21165 -389.21165 0.81014987 1.1310926 1.1731684 0.12618857 -389.21165 0 1130900 -389.21165 -389.21165 0.082616323 0.029404405 0.36881556 -0.150371 -389.21165 0 1131000 -389.21165 -389.21165 0.018389333 0.0021008677 0.03558709 0.017480041 -389.21165 0 1131021 -389.21165 -389.21165 -0.022425869 -0.024867695 -0.012803264 -0.029606647 -389.21165 0 Loop time of 0.569491 on 1 procs for 522 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 = -389.205561513 -389.211653283 -389.211653283 Force two-norm initial, final = 0.869185 5.23009e-05 Force max component initial, final = 0.773818 3.51677e-05 Final line search alpha, max atom move = 1 3.51677e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43408 | 0.43408 | 0.43408 | 0.0 | 76.22 Neigh | 0.045705 | 0.045705 | 0.045705 | 0.0 | 8.03 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 4.60 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.09 Other | | 0.06287 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 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 : 1131021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131021 -389.09622 -389.09622 312.34559 119.17207 55.399513 762.46519 -389.09622 0 1131100 -389.10378 -389.10378 -65.360056 -112.01728 -52.105707 -31.95718 -389.10378 0 1131200 -389.10395 -389.10395 -3.1781373 4.7309029 -8.0201982 -6.2451165 -389.10395 0 1131300 -389.10395 -389.10395 -0.048663536 -0.11793574 0.22280705 -0.25086191 -389.10395 0 1131400 -389.10395 -389.10395 -0.13788742 -0.015610188 -0.62640569 0.22835361 -389.10395 0 1131500 -389.10395 -389.10395 0.14741554 0.13894152 0.075182213 0.22812288 -389.10395 0 1131600 -389.10395 -389.10395 0.099153649 0.090480736 0.15654433 0.050435884 -389.10395 0 1131700 -389.10395 -389.10395 0.011833279 0.044744236 0.0053854494 -0.01462985 -389.10395 0 1131800 -389.10395 -389.10395 1.52358e-07 -1.458718e-06 4.1027749e-06 -2.1869829e-06 -389.10395 0 1131900 -389.10395 -389.10395 1.2908005e-07 4.1494488e-07 4.1359998e-07 -4.4130472e-07 -389.10395 0 1132000 -389.10395 -389.10395 5.8870626e-09 6.6011667e-09 7.7409759e-09 3.3190452e-09 -389.10395 0 1132008 -389.10395 -389.10395 -6.9600532e-11 -9.9262945e-09 -1.3333783e-08 2.3051276e-08 -389.10395 0 Loop time of 0.797607 on 1 procs for 987 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 = -389.096220331 -389.103951632 -389.103951632 Force two-norm initial, final = 0.972858 3.40839e-11 Force max component initial, final = 0.906107 2.73892e-11 Final line search alpha, max atom move = 1 2.73892e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65907 | 0.65907 | 0.65907 | 0.0 | 82.63 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 4.04 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 3.18 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.13 Other | | 0.07974 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 Neighbor list builds = 85 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 : 1132008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132008 -388.98023 -388.98023 407.22486 207.28583 127.66979 886.71895 -388.98023 0 1132100 -388.99054 -388.99054 6.158365 8.4505936 4.8582246 5.1662768 -388.99054 0 1132200 -388.99065 -388.99065 -1.4361934 -1.167162 -1.9862114 -1.1552067 -388.99065 0 1132300 -388.99065 -388.99065 0.32943031 -0.14722107 -0.18540193 1.3209139 -388.99065 0 1132400 -388.99065 -388.99065 -0.49220575 0.11617414 0.051651565 -1.644443 -388.99065 0 1132500 -388.99065 -388.99065 0.00031781142 0.10073148 0.23192072 -0.33169877 -388.99065 0 1132600 -388.99065 -388.99065 0.0082776608 0.0023797282 0.0095775146 0.01287574 -388.99065 0 1132624 -388.99065 -388.99065 0.00099421998 -0.00015669401 0.0021630734 0.00097628059 -388.99065 0 Loop time of 0.603977 on 1 procs for 616 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 = -388.980232025 -388.990653622 -388.990653622 Force two-norm initial, final = 1.14647 2.96546e-06 Force max component initial, final = 1.05427 2.57335e-06 Final line search alpha, max atom move = 1 2.57335e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49491 | 0.49491 | 0.49491 | 0.0 | 81.94 Neigh | 0.032751 | 0.032751 | 0.032751 | 0.0 | 5.42 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 4.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.11 Other | | 0.04704 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 94 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 : 1132624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132624 -388.87279 -388.87279 501.77508 343.10288 217.14657 945.0758 -388.87279 0 1132700 -388.88414 -388.88414 -16.256034 -16.051691 -18.300878 -14.415533 -388.88414 0 1132800 -388.88431 -388.88431 1.9602713 3.0108264 0.60694356 2.2630438 -388.88431 0 1132900 -388.88431 -388.88431 0.078837411 -0.029823869 0.096537217 0.16979888 -388.88431 0 1133000 -388.88431 -388.88431 -0.079673519 -0.10640886 -0.37224479 0.23963309 -388.88431 0 1133100 -388.88431 -388.88431 -0.032810012 -0.26997649 0.023077302 0.14846915 -388.88431 0 1133200 -388.88431 -388.88431 0.10295309 0.0815104 0.14383298 0.083515898 -388.88431 0 1133300 -388.88431 -388.88431 -0.020641478 -0.064311926 0.041163108 -0.038775617 -388.88431 0 1133400 -388.88431 -388.88431 0.039430111 0.059306999 0.037879001 0.021104334 -388.88431 0 1133500 -388.88431 -388.88431 0.0017180022 0.0015917384 0.0018879363 0.001674332 -388.88431 0 1133600 -388.88431 -388.88431 4.129829e-05 7.3755947e-05 4.312099e-05 7.0179342e-06 -388.88431 0 1133700 -388.88431 -388.88431 -3.3192127e-05 -2.6873967e-05 -2.6008004e-05 -4.669441e-05 -388.88431 0 1133800 -388.88431 -388.88431 4.3232721e-08 1.5983647e-09 2.4522261e-08 1.0357754e-07 -388.88431 0 1133900 -388.88431 -388.88431 5.3305696e-09 7.8300483e-09 1.6301843e-08 -8.1401828e-09 -388.88431 0 1133918 -388.88431 -388.88431 1.6108069e-09 1.4729545e-09 3.4665512e-09 -1.0708497e-10 -388.88431 0 Loop time of 1.76869 on 1 procs for 1294 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 = -388.872793531 -388.884311965 -388.884311965 Force two-norm initial, final = 1.27375 5.18399e-12 Force max component initial, final = 1.12449 4.12755e-12 Final line search alpha, max atom move = 1 4.12755e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 80.21 Neigh | 0.11352 | 0.11352 | 0.11352 | 0.0 | 6.42 Comm | 0.087442 | 0.087442 | 0.087442 | 0.0 | 4.94 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.07 Other | | 0.1474 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 116 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 : 1133918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133918 -388.78245 -388.78245 453.58471 343.7095 181.38342 835.66121 -388.78245 0 1134000 -388.79284 -388.79284 4.2500479 10.105407 -3.2788289 5.9235654 -388.79284 0 1134100 -388.79303 -388.79303 7.6182023 10.887347 6.2187933 5.7484671 -388.79303 0 1134200 -388.79303 -388.79303 0.11377157 0.77295969 -0.21125032 -0.22039467 -388.79303 0 1134300 -388.79303 -388.79303 -0.016978111 -0.029303381 -0.020731716 -0.00089923687 -388.79303 0 1134400 -388.79303 -388.79303 -0.0021511378 0.0098515453 -0.0072147498 -0.0090902089 -388.79303 0 1134500 -388.79303 -388.79303 -0.0014015902 -0.0021354927 -0.00081829296 -0.0012509848 -388.79303 0 1134600 -388.79303 -388.79303 -0.00012569188 -8.224796e-05 -0.00013830491 -0.00015652279 -388.79303 0 1134700 -388.79303 -388.79303 -7.160984e-08 -4.8215407e-08 -1.4169285e-07 -2.4921256e-08 -388.79303 0 1134800 -388.79303 -388.79303 -3.8536147e-08 -4.2615162e-08 -5.7884665e-08 -1.5108614e-08 -388.79303 0 1134879 -388.79303 -388.79303 7.707431e-09 1.3453387e-08 4.1931597e-10 9.2495897e-09 -388.79303 0 Loop time of 1.35324 on 1 procs for 961 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 = -388.782447006 -388.793031959 -388.793031959 Force two-norm initial, final = 1.14235 1.99447e-11 Force max component initial, final = 0.995154 1.60339e-11 Final line search alpha, max atom move = 1 1.60339e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 74.36 Neigh | 0.074783 | 0.074783 | 0.074783 | 0.0 | 5.53 Comm | 0.084756 | 0.084756 | 0.084756 | 0.0 | 6.26 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.07 Other | | 0.1863 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 126 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 : 1134879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134879 -388.81981 -388.81981 -89.711851 12.823718 -127.75418 -154.20509 -388.81981 0 1134900 -388.82044 -388.82044 -22.56283 -46.507084 3.9892131 -25.170618 -388.82044 0 1135000 -388.82053 -388.82053 0.41437932 0.47448045 0.39495831 0.3736992 -388.82053 0 1135100 -388.82053 -388.82053 0.047848847 0.17764189 -0.06810287 0.034007519 -388.82053 0 1135200 -388.82053 -388.82053 0.0046515427 -0.012915814 -0.011975882 0.038846324 -388.82053 0 1135300 -388.82053 -388.82053 0.00017841279 0.00018462401 0.00019384782 0.00015676655 -388.82053 0 1135400 -388.82053 -388.82053 3.2361788e-06 2.4084436e-06 2.1131873e-06 5.1869054e-06 -388.82053 0 1135500 -388.82053 -388.82053 1.4225112e-08 7.4537953e-09 1.4955925e-08 2.0265615e-08 -388.82053 0 1135591 -388.82053 -388.82053 -4.6069513e-09 -5.3018397e-09 -8.0305826e-09 -4.8843162e-10 -388.82053 0 Loop time of 0.570728 on 1 procs for 712 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 = -388.819814752 -388.820533455 -388.820533455 Force two-norm initial, final = 0.251164 1.27194e-11 Force max component initial, final = 0.183791 9.57057e-12 Final line search alpha, max atom move = 1 9.57057e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46438 | 0.46438 | 0.46438 | 0.0 | 81.37 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 4.20 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.14 Other | | 0.06501 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1135591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135591 -388.73366 -388.73366 359.6843 273.56082 117.62275 687.86932 -388.73366 0 1135600 -388.73875 -388.73875 -119.85919 -195.32056 -317.68251 153.4255 -388.73875 0 1135700 -388.74216 -388.74216 7.3945577 12.656873 14.062429 -4.5356295 -388.74216 0 1135800 -388.7423 -388.7423 -1.0670179 -1.9829576 -0.7927724 -0.42532362 -388.7423 0 1135900 -388.7423 -388.7423 2.3524892 1.7628079 2.0838345 3.2108253 -388.7423 0 1136000 -388.7423 -388.7423 -0.20583037 -0.52191155 -0.25043153 0.15485197 -388.7423 0 1136100 -388.7423 -388.7423 0.0020575129 -0.003386954 0.0024224873 0.0071370053 -388.7423 0 1136200 -388.7423 -388.7423 1.1006818e-05 -0.00018873061 -3.8128227e-05 0.00025987929 -388.7423 0 1136300 -388.7423 -388.7423 1.8947018e-07 4.5913945e-07 9.0708367e-07 -7.9781258e-07 -388.7423 0 1136400 -388.7423 -388.7423 -1.494423e-09 -5.148879e-09 -8.2668144e-11 7.482782e-10 -388.7423 0 1136486 -388.7423 -388.7423 3.1658521e-09 3.264932e-09 7.403954e-09 -1.1713299e-09 -388.7423 0 Loop time of 0.971123 on 1 procs for 895 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 = -388.733662134 -388.742299339 -388.742299339 Force two-norm initial, final = 0.931151 1.23656e-11 Force max component initial, final = 0.819673 8.83056e-12 Final line search alpha, max atom move = 1 8.83056e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79034 | 0.79034 | 0.79034 | 0.0 | 81.38 Neigh | 0.066801 | 0.066801 | 0.066801 | 0.0 | 6.88 Comm | 0.040698 | 0.040698 | 0.040698 | 0.0 | 4.19 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.10 Other | | 0.07212 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136486 -388.67327 -388.67327 296.95319 254.52161 79.886271 556.45169 -388.67327 0 1136500 -388.67876 -388.67876 -74.314881 -127.15229 -223.61268 127.82033 -388.67876 0 1136600 -388.68176 -388.68176 12.398379 4.4050901 19.041969 13.748077 -388.68176 0 1136700 -388.68192 -388.68192 1.8403035 1.792742 2.1532896 1.5748789 -388.68192 0 1136800 -388.68192 -388.68192 -1.0077628 -1.482746 0.042252805 -1.5827951 -388.68192 0 1136900 -388.68192 -388.68192 0.052377252 0.058801282 0.026408797 0.071921677 -388.68192 0 1137000 -388.68192 -388.68192 0.020123572 0.022480902 0.01362795 0.024261865 -388.68192 0 1137100 -388.68192 -388.68192 0.0016942028 0.0014125328 0.0015479904 0.0021220851 -388.68192 0 1137200 -388.68192 -388.68192 -5.7200133e-05 -5.8928276e-05 -5.9232808e-05 -5.3439316e-05 -388.68192 0 1137201 -388.68192 -388.68192 2.8434205e-06 3.2591461e-06 2.8555413e-06 2.4155742e-06 -388.68192 0 Loop time of 0.691388 on 1 procs for 715 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 = -388.673272607 -388.681921778 -388.681921778 Force two-norm initial, final = 0.76782 2.7385e-08 Force max component initial, final = 0.663609 6.02502e-09 Final line search alpha, max atom move = 1 6.02502e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55188 | 0.55188 | 0.55188 | 0.0 | 79.82 Neigh | 0.049304 | 0.049304 | 0.049304 | 0.0 | 7.13 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 2.96 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.11 Other | | 0.06878 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137201 -388.63457 -388.63457 173.02613 212.06782 -3.9165561 310.92714 -388.63457 0 1137300 -388.63974 -388.63974 -35.904973 -65.825535 -3.4450941 -38.44429 -388.63974 0 1137400 -388.63988 -388.63988 -1.758537 -2.5389649 2.4198761 -5.1565221 -388.63988 0 1137500 -388.63988 -388.63988 0.30428155 0.39527125 0.26141168 0.25616172 -388.63988 0 1137600 -388.63988 -388.63988 0.13207434 0.093092795 0.29155052 0.011579694 -388.63988 0 1137700 -388.63988 -388.63988 0.041719243 0.028514872 0.056991085 0.039651773 -388.63988 0 1137766 -388.63988 -388.63988 0.0020792279 0.0050696295 -0.00049823485 0.0016662892 -388.63988 0 Loop time of 0.839527 on 1 procs for 565 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 = -388.634573542 -388.63987998 -388.63987998 Force two-norm initial, final = 0.474807 6.40684e-06 Force max component initial, final = 0.371179 6.05571e-06 Final line search alpha, max atom move = 1 6.05571e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64871 | 0.64871 | 0.64871 | 0.0 | 77.27 Neigh | 0.071408 | 0.071408 | 0.071408 | 0.0 | 8.51 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 1.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.1024 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137766 -388.6098 -388.6098 203.99322 294.35022 -47.650803 365.28025 -388.6098 0 1137800 -388.61352 -388.61352 -203.27637 -270.18764 -332.10031 -7.5411476 -388.61352 0 1137900 -388.61443 -388.61443 -0.72988406 -0.825556 0.38694998 -1.7510462 -388.61443 0 1138000 -388.61444 -388.61444 -0.58969094 0.24142253 -1.9751293 -0.035366089 -388.61444 0 1138100 -388.61444 -388.61444 -0.41838758 -0.17420034 -0.94883174 -0.13213066 -388.61444 0 1138200 -388.61444 -388.61444 0.39423788 0.35390475 0.40336252 0.42544638 -388.61444 0 1138300 -388.61444 -388.61444 0.22491252 0.31937605 0.058798083 0.29656343 -388.61444 0 1138400 -388.61444 -388.61444 0.11913536 0.10036372 0.20691986 0.050122494 -388.61444 0 1138500 -388.61444 -388.61444 0.012402578 0.0068535235 0.027818992 0.0025352188 -388.61444 0 1138600 -388.61444 -388.61444 0.022894568 0.025217085 0.059504961 -0.016038342 -388.61444 0 1138627 -388.61444 -388.61444 -0.049720879 -0.06215778 -0.053367426 -0.033637432 -388.61444 0 Loop time of 1.16402 on 1 procs for 861 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 = -388.609804882 -388.614439908 -388.614439908 Force two-norm initial, final = 0.578069 0.000113914 Force max component initial, final = 0.43638 7.42953e-05 Final line search alpha, max atom move = 1 7.42953e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94513 | 0.94513 | 0.94513 | 0.0 | 81.20 Neigh | 0.060348 | 0.060348 | 0.060348 | 0.0 | 5.18 Comm | 0.036174 | 0.036174 | 0.036174 | 0.0 | 3.11 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.016527 | 0.016527 | 0.016527 | 0.0 | 1.42 Other | | 0.1057 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -388.60393 -388.60393 209.6624 302.28315 -30.056879 356.76093 -388.60393 0 1138700 -388.60761 -388.60761 6.4928003 21.543215 -3.3401542 1.2753402 -388.60761 0 1138800 -388.61017 -388.61017 -11.311033 -5.1293749 -8.9520067 -19.851719 -388.61017 0 1138900 -388.61055 -388.61055 -19.466424 -21.557869 -21.388772 -15.452631 -388.61055 0 1139000 -388.61061 -388.61061 -2.5025938 -1.7240415 -3.2051152 -2.5786247 -388.61061 0 1139100 -388.61062 -388.61062 2.9372901 2.2772372 3.7829673 2.751666 -388.61062 0 1139200 -388.61062 -388.61062 -0.12811027 0.65845281 -0.46333706 -0.57944655 -388.61062 0 1139300 -388.61062 -388.61062 -0.15727406 -0.18527614 -0.18400732 -0.10253871 -388.61062 0 1139400 -388.61062 -388.61062 -0.007616429 0.0098842896 -0.020494116 -0.012239461 -388.61062 0 1139500 -388.61062 -388.61062 -0.00050752257 -0.0034498226 -0.0038269026 0.0057541575 -388.61062 0 1139600 -388.61062 -388.61062 0.001882303 -0.037584778 -0.011721026 0.054952713 -388.61062 0 1139700 -388.61062 -388.61062 -0.00022544387 0.0025387424 -0.00099704729 -0.0022180267 -388.61062 0 1139800 -388.61062 -388.61062 -2.5138868e-05 -0.00050029813 5.9477617e-06 0.00041893377 -388.61062 0 1139872 -388.61062 -388.61062 -3.9392007e-06 -4.0120404e-06 1.2429443e-06 -9.0485061e-06 -388.61062 0 Loop time of 1.51987 on 1 procs for 1245 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 = -388.603928545 -388.610624612 -388.610624612 Force two-norm initial, final = 0.569131 1.21464e-08 Force max component initial, final = 0.426547 1.08132e-08 Final line search alpha, max atom move = 1 1.08132e-08 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 79.23 Neigh | 0.14219 | 0.14219 | 0.14219 | 0.0 | 9.36 Comm | 0.044709 | 0.044709 | 0.044709 | 0.0 | 2.94 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.08 Other | | 0.1273 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139872 -388.61345 -388.61345 -12.162961 40.283588 -24.950262 -51.822209 -388.61345 0 1139900 -388.61347 -388.61347 -1.139981 -0.24665803 -2.7252357 -0.44804918 -388.61347 0 1140000 -388.61348 -388.61348 -0.046372972 -0.089903328 -0.059445793 0.010230205 -388.61348 0 1140100 -388.61348 -388.61348 0.0037441334 0.043380508 0.18192365 -0.21407176 -388.61348 0 1140200 -388.61348 -388.61348 -0.00010170659 -0.00020883457 -0.00013373373 3.7448541e-05 -388.61348 0 1140300 -388.61348 -388.61348 0.00025414419 0.00024852038 0.00025058206 0.00026333012 -388.61348 0 1140400 -388.61348 -388.61348 5.375565e-07 5.970262e-07 1.1720325e-07 8.9844006e-07 -388.61348 0 1140491 -388.61348 -388.61348 8.9436977e-09 9.5370757e-09 6.9861586e-09 1.0307859e-08 -388.61348 0 Loop time of 0.524769 on 1 procs for 619 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 = -388.613447059 -388.613475701 -388.613475701 Force two-norm initial, final = 0.0855411 2.93642e-11 Force max component initial, final = 0.0621122 1.23552e-11 Final line search alpha, max atom move = 1 1.23552e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44357 | 0.44357 | 0.44357 | 0.0 | 84.53 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.70 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.68 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.06269 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140491 -388.614 -388.614 -49.179554 -7.3245502 -1.8144111 -138.3997 -388.614 0 1140500 -388.61414 -388.61414 93.821947 76.436254 106.84134 98.188249 -388.61414 0 1140600 -388.61446 -388.61446 -2.450579 -3.6787261 -2.5366957 -1.1363151 -388.61446 0 1140700 -388.61453 -388.61453 -0.89095817 0.025300621 -0.86338077 -1.8347944 -388.61453 0 1140800 -388.61453 -388.61453 -0.99175771 -0.4236447 -1.2304415 -1.3211869 -388.61453 0 1140900 -388.61453 -388.61453 -0.028815367 0.050676294 -0.15698177 0.019859372 -388.61453 0 1141000 -388.61453 -388.61453 -0.50858812 -0.64921408 -0.11990422 -0.75664606 -388.61453 0 1141100 -388.61453 -388.61453 0.00088121682 0.0025651264 0.00071626773 -0.00063774364 -388.61453 0 1141179 -388.61453 -388.61453 -0.00020412945 -0.00023519498 -0.00039948588 2.2292508e-05 -388.61453 0 Loop time of 0.451949 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613998968 -388.614526567 -388.614526567 Force two-norm initial, final = 0.166956 6.69784e-07 Force max component initial, final = 0.165872 4.78561e-07 Final line search alpha, max atom move = 1 4.78561e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36102 | 0.36102 | 0.36102 | 0.0 | 79.88 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 5.82 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 3.59 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.04765 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 1141179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141179 -388.61436 -388.61436 -77.933873 -54.623534 20.302417 -199.4805 -388.61436 0 1141200 -388.61494 -388.61494 -30.932248 -20.564235 -38.578401 -33.654108 -388.61494 0 1141300 -388.61552 -388.61552 -0.59360831 0.35185051 2.4058195 -4.5384949 -388.61552 0 1141400 -388.61555 -388.61555 -0.039093994 0.30867822 0.71494076 -1.140901 -388.61555 0 1141500 -388.61555 -388.61555 -0.0031667748 -0.023264374 0.0010536177 0.012710432 -388.61555 0 1141600 -388.61555 -388.61555 0.011602934 0.013723518 0.011353757 0.0097315278 -388.61555 0 1141700 -388.61555 -388.61555 -1.418126e-05 -3.3989246e-05 -5.8114088e-06 -2.7431249e-06 -388.61555 0 1141800 -388.61555 -388.61555 -2.0077822e-08 -4.7993144e-08 2.2440761e-08 -3.4681084e-08 -388.61555 0 1141900 -388.61555 -388.61555 -1.0500694e-10 4.936646e-10 5.4568778e-10 -1.3543732e-09 -388.61555 0 1141970 -388.61555 -388.61555 -1.3927587e-08 -1.8028739e-08 -1.2727217e-08 -1.1026805e-08 -388.61555 0 Loop time of 0.708892 on 1 procs for 791 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 = -388.614358395 -388.615549946 -388.615549946 Force two-norm initial, final = 0.252106 2.95839e-11 Force max component initial, final = 0.238971 2.15858e-11 Final line search alpha, max atom move = 1 2.15858e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59039 | 0.59039 | 0.59039 | 0.0 | 83.28 Neigh | 0.030345 | 0.030345 | 0.030345 | 0.0 | 4.28 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 2.66 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.11 Other | | 0.06835 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 1141970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141970 -388.61747 -388.61747 -204.97256 -236.66622 -29.161597 -349.08988 -388.61747 0 1142000 -388.62024 -388.62024 -21.677449 -16.400797 -15.091519 -33.540033 -388.62024 0 1142100 -388.62103 -388.62103 -6.7038424 -17.011553 -0.044554667 -3.0554191 -388.62103 0 1142200 -388.62105 -388.62105 0.44087878 0.35725202 0.5579077 0.40747663 -388.62105 0 1142300 -388.62105 -388.62105 -0.32390258 -0.25350772 -0.7932919 0.075091877 -388.62105 0 1142400 -388.62105 -388.62105 -0.45559479 0.36933707 -0.51032995 -1.2257915 -388.62105 0 1142500 -388.62105 -388.62105 0.0015964618 -0.0061608747 0.010167738 0.00078252252 -388.62105 0 1142600 -388.62105 -388.62105 2.6179429e-05 3.5004196e-06 9.0067661e-05 -1.5029795e-05 -388.62105 0 1142700 -388.62105 -388.62105 -6.5649462e-06 3.327018e-05 -3.4047277e-05 -1.8917742e-05 -388.62105 0 1142800 -388.62105 -388.62105 5.0004937e-09 7.1686087e-09 8.8020565e-09 -9.69184e-10 -388.62105 0 1142900 -388.62105 -388.62105 -7.8487622e-10 -1.5670681e-09 -7.8905117e-10 1.4905705e-12 -388.62105 0 1143000 -388.62105 -388.62105 6.3789244e-09 8.2465493e-09 3.1461709e-09 7.744053e-09 -388.62105 0 1143030 -388.62105 -388.62105 1.8830603e-09 1.8612585e-09 1.8708109e-09 1.9171114e-09 -388.62105 0 Loop time of 1.01672 on 1 procs for 1060 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 = -388.61747194 -388.621047518 -388.621047518 Force two-norm initial, final = 0.514325 4.10368e-12 Force max component initial, final = 0.417974 2.29535e-12 Final line search alpha, max atom move = 1 2.29535e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79472 | 0.79472 | 0.79472 | 0.0 | 78.16 Neigh | 0.056775 | 0.056775 | 0.056775 | 0.0 | 5.58 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 3.58 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.10 Other | | 0.1276 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1143030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143030 -388.63611 -388.63611 -322.25851 -399.97657 -70.093836 -496.70512 -388.63611 0 1143100 -388.64369 -388.64369 -10.483044 -7.651678 -5.9374902 -17.859963 -388.64369 0 1143200 -388.64481 -388.64481 -1.2153703 -1.0706452 2.0428537 -4.6183194 -388.64481 0 1143300 -388.64483 -388.64483 0.034350375 -0.22526757 0.3030828 0.025235889 -388.64483 0 1143400 -388.64483 -388.64483 -0.015440829 0.032437839 -0.024159018 -0.054601307 -388.64483 0 1143500 -388.64483 -388.64483 -0.026540307 -0.05352112 -0.015891389 -0.010208411 -388.64483 0 1143600 -388.64483 -388.64483 0.00023241025 0.00040166985 0.00026671195 2.8848946e-05 -388.64483 0 1143653 -388.64483 -388.64483 -4.7766619e-05 7.7533195e-05 -3.4373148e-05 -0.00018645991 -388.64483 0 Loop time of 0.877956 on 1 procs for 623 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 = -388.636105451 -388.644829061 -388.644829061 Force two-norm initial, final = 0.781226 4.97121e-07 Force max component initial, final = 0.59425 2.2311e-07 Final line search alpha, max atom move = 1 2.2311e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63659 | 0.63659 | 0.63659 | 0.0 | 72.51 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 13.51 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 4.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.016101 | 0.016101 | 0.016101 | 0.0 | 1.83 Other | | 0.07116 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 167 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143653 -388.68144 -388.68144 -300.89727 -265.71301 -88.874012 -548.10478 -388.68144 0 1143700 -388.68991 -388.68991 -11.051538 1.2812208 -15.205755 -19.23008 -388.68991 0 1143800 -388.69121 -388.69121 -27.942749 -29.22547 -28.25777 -26.345007 -388.69121 0 1143900 -388.69139 -388.69139 -0.90150386 0.27461983 -1.3890809 -1.5900505 -388.69139 0 1144000 -388.69139 -388.69139 0.14489292 0.19659331 0.071680341 0.1664051 -388.69139 0 1144100 -388.69139 -388.69139 0.0044623327 0.0030542496 0.0070623327 0.0032704158 -388.69139 0 1144200 -388.69139 -388.69139 5.5222075e-05 0.00079512915 -0.0013530286 0.00072356568 -388.69139 0 1144300 -388.69139 -388.69139 4.1394628e-06 4.8726125e-06 3.5531098e-06 3.992666e-06 -388.69139 0 1144400 -388.69139 -388.69139 -6.3986699e-07 -4.7528689e-07 -8.5173665e-07 -5.9257744e-07 -388.69139 0 1144458 -388.69139 -388.69139 2.5171493e-09 2.6358506e-09 2.672481e-09 2.2431163e-09 -388.69139 0 Loop time of 0.510165 on 1 procs for 805 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 = -388.68143913 -388.691393532 -388.691393532 Force two-norm initial, final = 0.755347 1.99473e-11 Force max component initial, final = 0.65489 4.31516e-12 Final line search alpha, max atom move = 1 4.31516e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 78.68 Neigh | 0.037734 | 0.037734 | 0.037734 | 0.0 | 7.40 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.66 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.14 Other | | 0.05149 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 125 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144458 -388.75004 -388.75004 -249.91154 -234.33763 -116.96799 -398.42899 -388.75004 0 1144500 -388.75687 -388.75687 -3.5789018 -19.538051 -15.261811 24.063156 -388.75687 0 1144600 -388.75814 -388.75814 -12.236339 -12.679343 -12.075574 -11.954099 -388.75814 0 1144700 -388.75815 -388.75815 0.58800724 -0.58839513 -0.64412097 2.9965378 -388.75815 0 1144800 -388.75816 -388.75816 0.33406371 -0.30326241 0.22774056 1.077713 -388.75816 0 1144900 -388.75816 -388.75816 0.10589341 0.11078118 0.12522695 0.0816721 -388.75816 0 1145000 -388.75816 -388.75816 0.017591121 0.054590978 0.091669154 -0.093486768 -388.75816 0 1145100 -388.75816 -388.75816 0.33853161 0.3218002 0.46041404 0.23338058 -388.75816 0 1145200 -388.75816 -388.75816 0.010417952 0.010055132 0.016169944 0.0050287801 -388.75816 0 1145300 -388.75816 -388.75816 0.032091127 0.038732047 0.027897862 0.029643474 -388.75816 0 1145400 -388.75816 -388.75816 9.7180512e-05 -0.0004136446 0.00072934506 -2.4158922e-05 -388.75816 0 1145482 -388.75816 -388.75816 3.9268641e-05 2.4959916e-05 6.2402321e-05 3.0443687e-05 -388.75816 0 Loop time of 0.757937 on 1 procs for 1024 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 = -388.750043831 -388.758155957 -388.758155957 Force two-norm initial, final = 0.600606 1.33503e-07 Force max component initial, final = 0.475452 7.43904e-08 Final line search alpha, max atom move = 1 7.43904e-08 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58674 | 0.58674 | 0.58674 | 0.0 | 77.41 Neigh | 0.039599 | 0.039599 | 0.039599 | 0.0 | 5.22 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.19 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.13 Other | | 0.1062 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 117 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 : 1145482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145482 -388.83337 -388.83337 -287.12987 -242.48124 -127.55992 -491.34845 -388.83337 0 1145500 -388.83921 -388.83921 43.128497 30.42901 122.91403 -23.957547 -388.83921 0 1145600 -388.84072 -388.84072 -9.1465989 -5.1558838 -13.69717 -8.5867432 -388.84072 0 1145700 -388.84076 -388.84076 -3.0205548 -1.3584113 -3.2304674 -4.4727856 -388.84076 0 1145800 -388.84076 -388.84076 0.14402384 0.37395865 -0.23489806 0.29301092 -388.84076 0 1145900 -388.84076 -388.84076 0.011112395 0.0039200114 0.018116376 0.011300799 -388.84076 0 1146000 -388.84076 -388.84076 0.0090664181 0.040768569 0.0079361628 -0.021505478 -388.84076 0 1146095 -388.84076 -388.84076 1.6530588e-05 -9.3824365e-05 -0.0001667814 0.00031019753 -388.84076 0 Loop time of 0.414229 on 1 procs for 613 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833365122 -388.840763953 -388.840763953 Force two-norm initial, final = 0.707103 4.4984e-07 Force max component initial, final = 0.585818 3.69842e-07 Final line search alpha, max atom move = 1 3.69842e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31458 | 0.31458 | 0.31458 | 0.0 | 75.94 Neigh | 0.041991 | 0.041991 | 0.041991 | 0.0 | 10.14 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 3.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.14 Other | | 0.04099 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 120 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 : 1146095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146095 -388.92822 -388.92822 -371.84753 -353.02429 -165.47009 -597.04823 -388.92822 0 1146100 -388.93371 -388.93371 233.80217 269.82231 -64.006223 495.59042 -388.93371 0 1146200 -388.93811 -388.93811 25.392427 44.088569 57.275099 -25.186388 -388.93811 0 1146300 -388.93829 -388.93829 -1.3013019 -2.2079484 0.41323987 -2.1091973 -388.93829 0 1146400 -388.93829 -388.93829 0.26276168 -0.30598749 -0.0063756326 1.1006482 -388.93829 0 1146500 -388.93829 -388.93829 -0.042952499 0.016904736 -0.043406032 -0.1023562 -388.93829 0 1146600 -388.93829 -388.93829 0.00035497759 -0.0039971736 0.0046303232 0.0004317831 -388.93829 0 1146700 -388.93829 -388.93829 0.0004566474 0.0006144119 0.00068231675 7.3213542e-05 -388.93829 0 1146800 -388.93829 -388.93829 1.317537e-07 -3.3782412e-06 -9.6224511e-06 1.3395953e-05 -388.93829 0 1146900 -388.93829 -388.93829 2.0251494e-08 -1.280874e-08 4.7786099e-09 6.8784612e-08 -388.93829 0 1147000 -388.93829 -388.93829 -3.5162666e-08 -2.3941172e-08 -5.9177459e-08 -2.2369366e-08 -388.93829 0 1147019 -388.93829 -388.93829 4.2964533e-09 4.7266368e-10 5.9789174e-09 6.4377789e-09 -388.93829 0 Loop time of 0.818209 on 1 procs for 924 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 = -388.928219994 -388.93829426 -388.93829426 Force two-norm initial, final = 0.889861 1.48755e-11 Force max component initial, final = 0.711328 7.67005e-12 Final line search alpha, max atom move = 1 7.67005e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63593 | 0.63593 | 0.63593 | 0.0 | 77.72 Neigh | 0.03206 | 0.03206 | 0.03206 | 0.0 | 3.92 Comm | 0.038122 | 0.038122 | 0.038122 | 0.0 | 4.66 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.11 Other | | 0.111 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1147019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147019 -389.04485 -389.04485 -470.84524 -317.39754 -182.25318 -912.88502 -389.04485 0 1147100 -389.05805 -389.05805 -29.008817 -35.284087 -15.233246 -36.509117 -389.05805 0 1147200 -389.05824 -389.05824 -0.6386389 -0.28198306 0.006449064 -1.6403827 -389.05824 0 1147300 -389.05824 -389.05824 -0.051157908 -0.10852255 0.054264514 -0.099215687 -389.05824 0 1147400 -389.05824 -389.05824 0.06466982 0.1766421 -0.34319542 0.36056278 -389.05824 0 1147500 -389.05824 -389.05824 0.010942218 0.0054371088 0.032162432 -0.0047728858 -389.05824 0 1147600 -389.05824 -389.05824 0.0077965714 -0.018376944 0.038413832 0.003352827 -389.05824 0 1147700 -389.05824 -389.05824 0.0018800081 0.00037960609 0.0039555595 0.0013048587 -389.05824 0 1147800 -389.05824 -389.05824 0.00011967479 -0.0013478853 0.0054389316 -0.0037320219 -389.05824 0 1147900 -389.05824 -389.05824 2.3838968e-06 2.5502676e-05 -0.00013158616 0.00011323517 -389.05824 0 1147913 -389.05824 -389.05824 2.6208705e-05 -3.6699709e-05 8.672849e-05 2.8597334e-05 -389.05824 0 Loop time of 1.2636 on 1 procs for 894 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 = -389.044851677 -389.058241047 -389.058241047 Force two-norm initial, final = 1.21169 1.17279e-07 Force max component initial, final = 1.08655 1.03126e-07 Final line search alpha, max atom move = 1 1.03126e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 80.04 Neigh | 0.081628 | 0.081628 | 0.081628 | 0.0 | 6.46 Comm | 0.066402 | 0.066402 | 0.066402 | 0.0 | 5.25 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1031 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147913 -389.17558 -389.17558 -355.36863 -148.43328 -126.68871 -790.9839 -389.17558 0 1148000 -389.18468 -389.18468 -2.7126564 0.82243439 -1.1024785 -7.8579249 -389.18468 0 1148100 -389.18487 -389.18487 -0.61091438 -0.3644096 -2.8342272 1.3658937 -389.18487 0 1148200 -389.18487 -389.18487 0.091117769 0.09473483 0.09757086 0.081047616 -389.18487 0 1148300 -389.18487 -389.18487 -0.002242467 0.19893585 -0.14885094 -0.056812317 -389.18487 0 1148392 -389.18487 -389.18487 -0.00022332009 -0.00038658123 7.9130109e-05 -0.00036250916 -389.18487 0 Loop time of 0.690951 on 1 procs for 479 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 = -389.175577897 -389.184871214 -389.184871214 Force two-norm initial, final = 1.01552 1.76166e-06 Force max component initial, final = 0.940548 4.59304e-07 Final line search alpha, max atom move = 1 4.59304e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50088 | 0.50088 | 0.50088 | 0.0 | 72.49 Neigh | 0.078206 | 0.078206 | 0.078206 | 0.0 | 11.32 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 5.47 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.06 Other | | 0.07353 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 105 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 : 1148392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148392 -389.2968 -389.2968 -259.73933 -65.017326 -71.847873 -642.35278 -389.2968 0 1148400 -389.30172 -389.30172 11.908564 34.968129 35.165162 -34.407598 -389.30172 0 1148500 -389.30355 -389.30355 -1.3049939 -0.75820257 3.1016981 -6.2584772 -389.30355 0 1148600 -389.30358 -389.30358 -0.15129585 -0.37324363 -0.044008662 -0.036635243 -389.30358 0 1148700 -389.30358 -389.30358 -0.012161734 -0.092624234 0.045431377 0.010707656 -389.30358 0 1148800 -389.30358 -389.30358 0.0017419759 0.020021049 -0.00063793425 -0.014157187 -389.30358 0 1148900 -389.30358 -389.30358 -0.0015051019 -0.0025847072 -0.0014403747 -0.00049022383 -389.30358 0 1149000 -389.30358 -389.30358 2.9925927e-07 -2.7975595e-06 2.1386073e-06 1.55673e-06 -389.30358 0 1149100 -389.30358 -389.30358 3.0533328e-08 3.1112687e-07 -1.2446321e-07 -9.5063676e-08 -389.30358 0 1149168 -389.30358 -389.30358 1.7524491e-10 9.8099842e-10 1.0878032e-09 -1.5430669e-09 -389.30358 0 Loop time of 0.870962 on 1 procs for 776 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 = -389.296797079 -389.303577634 -389.303577634 Force two-norm initial, final = 0.820687 1.41924e-11 Force max component initial, final = 0.763354 3.51606e-12 Final line search alpha, max atom move = 1 3.51606e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68148 | 0.68148 | 0.68148 | 0.0 | 78.24 Neigh | 0.092355 | 0.092355 | 0.092355 | 0.0 | 10.60 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 2.47 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.10 Other | | 0.07468 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 124 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 : 1149168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149168 -389.4012 -389.4012 -238.98252 -95.13951 -95.398404 -526.40965 -389.4012 0 1149200 -389.40605 -389.40605 -15.841355 -53.475756 -35.107137 41.05883 -389.40605 0 1149300 -389.40632 -389.40632 -2.0345468 -15.174384 11.773993 -2.703249 -389.40632 0 1149400 -389.40633 -389.40633 4.7780235 14.509622 -5.7748718 5.5993202 -389.40633 0 1149500 -389.40633 -389.40633 -0.022952152 -0.051444518 -0.034709019 0.017297082 -389.40633 0 1149600 -389.40633 -389.40633 0.00033818399 0.00074118195 -0.00013998987 0.00041335988 -389.40633 0 1149700 -389.40633 -389.40633 5.0036594e-05 0.00018151438 0.00020782643 -0.00023923103 -389.40633 0 1149757 -389.40633 -389.40633 -1.5529877e-05 -2.7962173e-07 4.7888806e-05 -9.4198816e-05 -389.40633 0 Loop time of 0.695603 on 1 procs for 589 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 = -389.401196324 -389.406334325 -389.406334325 Force two-norm initial, final = 0.690343 1.35184e-07 Force max component initial, final = 0.625309 1.1191e-07 Final line search alpha, max atom move = 1 1.1191e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5225 | 0.5225 | 0.5225 | 0.0 | 75.11 Neigh | 0.041777 | 0.041777 | 0.041777 | 0.0 | 6.01 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.53 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.1129 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 110 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 : 1149757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149757 -389.48523 -389.48523 -133.69488 -2.2399642 -66.757276 -332.08739 -389.48523 0 1149800 -389.48773 -389.48773 -10.666134 -11.87466 -10.226461 -9.8972815 -389.48773 0 1149900 -389.48781 -389.48781 -0.1911632 -2.3789091 0.83429934 0.97112013 -389.48781 0 1150000 -389.48781 -389.48781 -0.051611277 -0.97618939 -0.082972517 0.90432807 -389.48781 0 1150100 -389.48781 -389.48781 0.00016222865 -0.0029980089 0.0060989482 -0.0026142534 -389.48781 0 1150200 -389.48781 -389.48781 0.016130763 0.014866871 0.018851751 0.014673668 -389.48781 0 1150300 -389.48781 -389.48781 0.0015388303 0.0013747156 0.0018068589 0.0014349164 -389.48781 0 1150400 -389.48781 -389.48781 6.4948114e-06 5.1882731e-06 7.2549014e-06 7.0412596e-06 -389.48781 0 1150500 -389.48781 -389.48781 9.8131484e-08 -1.9024643e-06 1.4994573e-06 6.9740148e-07 -389.48781 0 1150561 -389.48781 -389.48781 2.2194259e-08 2.9013999e-08 1.4129234e-08 2.3439543e-08 -389.48781 0 Loop time of 0.773577 on 1 procs for 804 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 = -389.485231936 -389.487810195 -389.487810195 Force two-norm initial, final = 0.440569 7.33974e-11 Force max component initial, final = 0.394323 3.44372e-11 Final line search alpha, max atom move = 1 3.44372e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6601 | 0.6601 | 0.6601 | 0.0 | 85.33 Neigh | 0.020043 | 0.020043 | 0.020043 | 0.0 | 2.59 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.61 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.11 Other | | 0.07219 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1150561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150561 -389.53882 -389.53882 -55.441552 77.503588 -1.5513715 -242.27687 -389.53882 0 1150600 -389.53972 -389.53972 -7.3145508 -5.1026849 -14.958137 -1.8828305 -389.53972 0 1150700 -389.53977 -389.53977 -0.24704667 -2.7964913 1.0952484 0.96010286 -389.53977 0 1150800 -389.53977 -389.53977 0.098296331 0.40931776 0.24621997 -0.36064874 -389.53977 0 1150900 -389.53977 -389.53977 0.078854075 0.05032108 -0.042527311 0.22876846 -389.53977 0 1151000 -389.53977 -389.53977 -0.0046622245 -0.0052251686 0.003388251 -0.012149756 -389.53977 0 1151056 -389.53977 -389.53977 0.0064445972 0.0073781981 0.0066365188 0.0053190748 -389.53977 0 Loop time of 0.368484 on 1 procs for 495 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 = -389.538821548 -389.539773264 -389.539773264 Force two-norm initial, final = 0.31839 1.33773e-05 Force max component initial, final = 0.287616 8.75638e-06 Final line search alpha, max atom move = 1 8.75638e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29418 | 0.29418 | 0.29418 | 0.0 | 79.84 Neigh | 0.021179 | 0.021179 | 0.021179 | 0.0 | 5.75 Comm | 0.012939 | 0.012939 | 0.012939 | 0.0 | 3.51 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.15 Other | | 0.03956 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 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 : 1151056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151056 -389.55722 -389.55722 15.86552 72.83485 53.383877 -78.622169 -389.55722 0 1151100 -389.55726 -389.55726 0.08131887 -0.15435876 0.010808108 0.38750726 -389.55726 0 1151200 -389.55726 -389.55726 -0.8174886 -0.80230408 -1.1705555 -0.47960622 -389.55726 0 1151300 -389.55726 -389.55726 -0.96753974 -1.6648623 -0.41222615 -0.82553076 -389.55726 0 1151400 -389.55726 -389.55726 -0.31276878 -0.48205765 -0.29826379 -0.1579849 -389.55726 0 1151500 -389.55726 -389.55726 -0.036906805 -0.046047734 -0.027038067 -0.037634615 -389.55726 0 1151600 -389.55726 -389.55726 -2.3644416e-05 9.3154893e-06 -8.1570357e-06 -7.2091703e-05 -389.55726 0 1151700 -389.55726 -389.55726 -6.8313141e-06 -2.2907624e-05 7.0232233e-07 1.7113592e-06 -389.55726 0 1151800 -389.55726 -389.55726 -4.4685476e-10 6.382784e-09 -3.4394839e-10 -7.3793999e-09 -389.55726 0 1151900 -389.55726 -389.55726 5.188957e-09 1.1764827e-08 -7.7602333e-10 4.5780677e-09 -389.55726 0 1151962 -389.55726 -389.55726 -1.4084124e-09 -1.818101e-09 -1.2072448e-09 -1.1998912e-09 -389.55726 0 Loop time of 0.627779 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557218424 -389.557260594 -389.557260594 Force two-norm initial, final = 0.142566 3.45047e-12 Force max component initial, final = 0.0933274 2.15799e-12 Final line search alpha, max atom move = 1 2.15799e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53085 | 0.53085 | 0.53085 | 0.0 | 84.56 Neigh | 0.0044866 | 0.0044866 | 0.0044866 | 0.0 | 0.71 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 3.32 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.15 Other | | 0.07045 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1151962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151962 -389.54394 -389.54394 102.94809 45.834274 90.021893 172.98809 -389.54394 0 1152000 -389.54437 -389.54437 4.2679517 3.6367824 5.3621692 3.8049034 -389.54437 0 1152100 -389.54439 -389.54439 -0.33095782 -0.4659775 -0.092802606 -0.43409337 -389.54439 0 1152200 -389.54439 -389.54439 -0.052591362 0.031373809 -0.10993095 -0.07921694 -389.54439 0 1152300 -389.54439 -389.54439 -0.0030541914 -0.0017379751 -0.0025735563 -0.0048510428 -389.54439 0 1152400 -389.54439 -389.54439 -1.8799096e-08 -1.1945911e-07 -1.1949512e-07 1.8255694e-07 -389.54439 0 1152408 -389.54439 -389.54439 8.7028779e-08 -5.7851944e-06 -1.1848382e-06 7.231119e-06 -389.54439 0 Loop time of 0.632078 on 1 procs for 446 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 = -389.543942176 -389.54438525 -389.54438525 Force two-norm initial, final = 0.249223 1.26336e-08 Force max component initial, final = 0.205346 8.58376e-09 Final line search alpha, max atom move = 1 8.58376e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49595 | 0.49595 | 0.49595 | 0.0 | 78.46 Neigh | 0.049804 | 0.049804 | 0.049804 | 0.0 | 7.88 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 6.28 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.04606 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1152408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152408 -389.50694 -389.50694 85.578586 2.6466744 71.697639 182.39145 -389.50694 0 1152500 -389.50777 -389.50777 2.1868264 2.5920504 1.7848 2.1836288 -389.50777 0 1152600 -389.50777 -389.50777 0.14572325 0.17451981 0.16046804 0.10218192 -389.50777 0 1152700 -389.50777 -389.50777 0.0070035445 0.026201257 -0.0040140861 -0.0011765379 -389.50777 0 1152800 -389.50777 -389.50777 0.00058213535 0.0052976108 -0.0027304018 -0.00082080293 -389.50777 0 1152900 -389.50777 -389.50777 -7.7420111e-06 -7.2050154e-05 5.8560406e-05 -9.7362845e-06 -389.50777 0 1153000 -389.50777 -389.50777 3.854643e-08 2.5644742e-08 5.3967151e-08 3.6027399e-08 -389.50777 0 1153100 -389.50777 -389.50777 1.7712281e-11 1.9405102e-11 2.3642608e-10 -2.0269434e-10 -389.50777 0 1153106 -389.50777 -389.50777 2.6189874e-10 1.3367766e-09 2.3309498e-10 -7.8417532e-10 -389.50777 0 Loop time of 0.614474 on 1 procs for 698 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 = -389.506939111 -389.507774286 -389.507774286 Force two-norm initial, final = 0.256675 3.65469e-12 Force max component initial, final = 0.216535 1.58734e-12 Final line search alpha, max atom move = 1 1.58734e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50489 | 0.50489 | 0.50489 | 0.0 | 82.17 Neigh | 0.034208 | 0.034208 | 0.034208 | 0.0 | 5.57 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 4.53 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.0467 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1153106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153106 -389.4547 -389.4547 85.806664 -46.327022 66.893488 236.85353 -389.4547 0 1153200 -389.45586 -389.45586 -2.7232235 1.369395 -2.9271431 -6.6119224 -389.45586 0 1153300 -389.45587 -389.45587 -0.025461824 0.0039758103 -0.10683848 0.026477201 -389.45587 0 1153400 -389.45587 -389.45587 -0.038887962 -0.13041883 -0.030421255 0.044176199 -389.45587 0 1153500 -389.45587 -389.45587 -0.023537321 -0.025509828 -0.023941589 -0.021160546 -389.45587 0 1153600 -389.45587 -389.45587 1.4870746e-05 -0.00010053115 6.6196925e-06 0.00013852369 -389.45587 0 1153700 -389.45587 -389.45587 2.2997652e-07 1.2286997e-06 1.4360182e-06 -1.9747883e-06 -389.45587 0 1153800 -389.45587 -389.45587 6.2448726e-09 1.5116597e-08 7.2552312e-09 -3.6372102e-09 -389.45587 0 1153900 -389.45587 -389.45587 1.1806559e-09 3.2179875e-09 6.5116278e-10 -3.2718245e-10 -389.45587 0 1153917 -389.45587 -389.45587 -2.4136817e-09 -3.1735654e-09 -1.818088e-09 -2.2493917e-09 -389.45587 0 Loop time of 0.67087 on 1 procs for 811 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 = -389.454704936 -389.455866465 -389.455866465 Force two-norm initial, final = 0.323437 8.90316e-12 Force max component initial, final = 0.281227 3.76907e-12 Final line search alpha, max atom move = 1 3.76907e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54956 | 0.54956 | 0.54956 | 0.0 | 81.92 Neigh | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.28 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 2.80 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.08626 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153917 -389.3957 -389.3957 85.048156 -83.220854 55.650655 282.71467 -389.3957 0 1154000 -389.39701 -389.39701 -2.2754874 -4.0370827 -0.44012703 -2.3492524 -389.39701 0 1154100 -389.39702 -389.39702 -0.4102295 -0.51503076 -0.54071673 -0.17494102 -389.39702 0 1154200 -389.39702 -389.39702 -0.34501103 -0.27428273 -0.69302131 -0.067729047 -389.39702 0 1154300 -389.39702 -389.39702 0.73050691 0.70328131 1.0233753 0.46486413 -389.39702 0 1154400 -389.39702 -389.39702 0.010955567 0.018372033 0.015669907 -0.0011752376 -389.39702 0 1154500 -389.39702 -389.39702 0.00017379347 0.00049296485 -6.9554824e-05 9.7970379e-05 -389.39702 0 1154600 -389.39702 -389.39702 1.2216972e-05 -2.0844783e-07 2.3703494e-05 1.3155869e-05 -389.39702 0 1154700 -389.39702 -389.39702 -3.2237982e-09 -8.0107331e-09 -3.1040643e-09 1.4434029e-09 -389.39702 0 1154800 -389.39702 -389.39702 -2.5522253e-09 -8.0187344e-09 -6.7567961e-09 7.1188548e-09 -389.39702 0 1154900 -389.39702 -389.39702 -2.8777601e-09 -2.889781e-09 -2.6046372e-09 -3.1388621e-09 -389.39702 0 1154942 -389.39702 -389.39702 -3.2698574e-10 1.3041254e-09 -3.2893878e-09 1.0043052e-09 -389.39702 0 Loop time of 0.655712 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395703337 -389.397019172 -389.397019172 Force two-norm initial, final = 0.379635 4.49633e-12 Force max component initial, final = 0.335724 3.90673e-12 Final line search alpha, max atom move = 1 3.90673e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54477 | 0.54477 | 0.54477 | 0.0 | 83.08 Neigh | 0.018267 | 0.018267 | 0.018267 | 0.0 | 2.79 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 3.39 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.15 Other | | 0.06929 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1154942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154942 -389.33744 -389.33744 60.877389 -123.2397 41.008555 264.86331 -389.33744 0 1155000 -389.33846 -389.33846 -1.1861592 -1.51514 -0.97640194 -1.0669355 -389.33846 0 1155100 -389.33848 -389.33848 -0.57302159 0.41638687 -3.491115 1.3556633 -389.33848 0 1155200 -389.33848 -389.33848 0.30644492 0.13530853 0.32129547 0.46273074 -389.33848 0 1155300 -389.33848 -389.33848 0.00088326097 -0.011033653 0.0028902168 0.010793219 -389.33848 0 1155400 -389.33848 -389.33848 -0.00019525719 0.01891849 0.0032790509 -0.022783313 -389.33848 0 1155500 -389.33848 -389.33848 4.0100179e-05 5.3567286e-05 3.5817946e-05 3.0915305e-05 -389.33848 0 1155600 -389.33848 -389.33848 -1.7195856e-07 -2.3158586e-06 8.1011265e-06 -6.3011435e-06 -389.33848 0 1155700 -389.33848 -389.33848 -2.099409e-08 -6.2616171e-08 3.1136827e-08 -3.1502925e-08 -389.33848 0 1155719 -389.33848 -389.33848 -4.9310441e-09 -1.4001817e-08 -4.8192801e-09 4.0279646e-09 -389.33848 0 Loop time of 0.586862 on 1 procs for 777 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337436826 -389.338482819 -389.338482819 Force two-norm initial, final = 0.368852 7.01148e-11 Force max component initial, final = 0.314568 1.66339e-11 Final line search alpha, max atom move = 1 1.66339e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50129 | 0.50129 | 0.50129 | 0.0 | 85.42 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 1.88 Comm | 0.017347 | 0.017347 | 0.017347 | 0.0 | 2.96 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.13 Other | | 0.05628 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1155719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155719 -389.28502 -389.28502 62.403346 -93.100978 38.629196 241.68182 -389.28502 0 1155800 -389.28581 -389.28581 -2.4705686 0.046391207 -7.7767049 0.31860785 -389.28581 0 1155900 -389.28581 -389.28581 -0.59362415 -0.42493512 -0.68209109 -0.67384625 -389.28581 0 1156000 -389.28581 -389.28581 -0.1110659 -0.15481314 -0.065573576 -0.11281097 -389.28581 0 1156100 -389.28581 -389.28581 -0.042953931 -0.042125138 -0.044780631 -0.041956025 -389.28581 0 1156200 -389.28581 -389.28581 0.056178558 0.053019889 0.061405726 0.054110058 -389.28581 0 1156300 -389.28581 -389.28581 0.0012164598 0.0011490797 0.0013586846 0.001141615 -389.28581 0 1156400 -389.28581 -389.28581 2.8998811e-07 1.0645172e-08 5.7184099e-06 -4.8590908e-06 -389.28581 0 1156500 -389.28581 -389.28581 3.0883071e-08 -5.452921e-07 1.2997085e-07 5.0797047e-07 -389.28581 0 1156600 -389.28581 -389.28581 -2.0639543e-09 -4.916422e-09 -5.5149375e-09 4.2394967e-09 -389.28581 0 1156657 -389.28581 -389.28581 -9.6399239e-09 -5.0772869e-09 -9.3825515e-09 -1.4459933e-08 -389.28581 0 Loop time of 0.599631 on 1 procs for 938 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 = -389.285023137 -389.285814846 -389.285814846 Force two-norm initial, final = 0.326407 2.14756e-11 Force max component initial, final = 0.287067 1.71729e-11 Final line search alpha, max atom move = 1 1.71729e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50184 | 0.50184 | 0.50184 | 0.0 | 83.69 Neigh | 0.014104 | 0.014104 | 0.014104 | 0.0 | 2.35 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 3.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.14 Other | | 0.06285 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156657 -389.24272 -389.24272 110.41288 33.841757 43.186006 254.21088 -389.24272 0 1156700 -389.24345 -389.24345 -53.099491 -40.549276 -75.360793 -43.388405 -389.24345 0 1156800 -389.24348 -389.24348 0.083558168 0.045134415 -0.21957945 0.42511954 -389.24348 0 1156900 -389.24348 -389.24348 -0.2041508 -0.3830836 -0.12060661 -0.10876218 -389.24348 0 1157000 -389.24348 -389.24348 -0.16382624 -0.3735161 -0.098980282 -0.018982344 -389.24348 0 1157100 -389.24348 -389.24348 0.031731222 0.09658649 0.013417445 -0.014810268 -389.24348 0 1157200 -389.24348 -389.24348 0.0029173012 0.0051544414 0.0031870152 0.00041044689 -389.24348 0 1157300 -389.24348 -389.24348 0.00068540599 0.00095799614 0.0033530735 -0.0022548517 -389.24348 0 1157400 -389.24348 -389.24348 4.6344778e-07 -1.7203851e-06 -1.3801754e-07 3.248746e-06 -389.24348 0 1157500 -389.24348 -389.24348 -1.2068625e-09 3.962514e-09 -1.5368276e-08 7.7851743e-09 -389.24348 0 1157505 -389.24348 -389.24348 -1.8050702e-08 -1.1310516e-08 -2.1168889e-08 -2.1672699e-08 -389.24348 0 Loop time of 0.682391 on 1 procs for 848 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242718824 -389.243484111 -389.243484111 Force two-norm initial, final = 0.323013 4.44714e-11 Force max component initial, final = 0.301981 2.5744e-11 Final line search alpha, max atom move = 1 2.5744e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55796 | 0.55796 | 0.55796 | 0.0 | 81.77 Neigh | 0.037257 | 0.037257 | 0.037257 | 0.0 | 5.46 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 2.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.11 Other | | 0.06802 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 67 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 : 1157505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157505 -389.21215 -389.21215 72.116921 -0.26279911 14.589276 202.02429 -389.21215 0 1157600 -389.21258 -389.21258 -10.127401 -8.3633158 -13.095613 -8.9232736 -389.21258 0 1157700 -389.21258 -389.21258 0.1292747 0.12022569 0.16022115 0.10737726 -389.21258 0 1157800 -389.21258 -389.21258 0.15394871 0.13720077 0.17816368 0.14648168 -389.21258 0 1157811 -389.21258 -389.21258 -0.069585107 -0.078677844 -0.06937311 -0.060704367 -389.21258 0 Loop time of 0.319189 on 1 procs for 306 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 = -389.212151795 -389.212578721 -389.212578721 Force two-norm initial, final = 0.25031 0.000151547 Force max component initial, final = 0.240028 9.34886e-05 Final line search alpha, max atom move = 1 9.34886e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25369 | 0.25369 | 0.25369 | 0.0 | 79.48 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 5.90 Comm | 0.0080745 | 0.0080745 | 0.0080745 | 0.0 | 2.53 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.09 Other | | 0.03824 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 50 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 : 1157811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157811 -389.19106 -389.19106 104.37558 116.77616 12.513555 183.83701 -389.19106 0 1157900 -389.19137 -389.19137 0.17341165 -0.45655998 0.73575031 0.24104462 -389.19137 0 1158000 -389.19137 -389.19137 0.037826227 0.18990916 -0.48619638 0.4097659 -389.19137 0 1158100 -389.19137 -389.19137 -0.0015226248 0.0066302712 -0.0029061788 -0.0082919666 -389.19137 0 1158200 -389.19137 -389.19137 -0.0013292236 -0.002776964 -0.0020446715 0.00083396469 -389.19137 0 1158300 -389.19137 -389.19137 -1.3905757e-07 2.709186e-06 1.5111486e-06 -4.6375073e-06 -389.19137 0 1158400 -389.19137 -389.19137 -1.0485876e-09 -3.3762258e-09 3.6587487e-09 -3.4282859e-09 -389.19137 0 1158442 -389.19137 -389.19137 5.2811429e-09 5.1086398e-09 2.7578353e-09 7.9769537e-09 -389.19137 0 Loop time of 0.708822 on 1 procs for 631 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 = -389.191057323 -389.191370957 -389.191370957 Force two-norm initial, final = 0.264765 1.28322e-11 Force max component initial, final = 0.218443 9.47861e-12 Final line search alpha, max atom move = 1 9.47861e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 79.54 Neigh | 0.013462 | 0.013462 | 0.013462 | 0.0 | 1.90 Comm | 0.048508 | 0.048508 | 0.048508 | 0.0 | 6.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.10 Other | | 0.08228 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 1158442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158442 -389.18032 -389.18032 70.677059 64.772704 6.0703945 141.18808 -389.18032 0 1158500 -389.18044 -389.18044 -0.86003444 5.7442664 -8.3964642 0.072094555 -389.18044 0 1158600 -389.18045 -389.18045 -0.24993098 -0.4301114 0.08502739 -0.40470892 -389.18045 0 1158700 -389.18045 -389.18045 -0.085533628 -0.13216287 -0.052574443 -0.071863566 -389.18045 0 1158800 -389.18045 -389.18045 0.0010883361 0.0068787802 0.003915379 -0.0075291509 -389.18045 0 1158900 -389.18045 -389.18045 0.0058330387 0.0093516233 0.0025669911 0.0055805016 -389.18045 0 1158966 -389.18045 -389.18045 -0.0037436802 -0.0054971914 -0.00079514545 -0.0049387038 -389.18045 0 Loop time of 0.409934 on 1 procs for 524 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180323643 -389.180449196 -389.180449196 Force two-norm initial, final = 0.186561 8.84052e-06 Force max component initial, final = 0.16779 6.53324e-06 Final line search alpha, max atom move = 1 6.53324e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 81.06 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 3.76 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 3.54 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.15 Other | | 0.04704 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 36 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 : 1158966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158966 -389.17627 -389.17627 -19.278535 -108.64342 -23.204755 74.012574 -389.17627 0 1159000 -389.17632 -389.17632 4.2655123 0.59883309 8.1230215 4.0746824 -389.17632 0 1159100 -389.17632 -389.17632 1.019309 2.3836138 1.3190333 -0.64472014 -389.17632 0 1159200 -389.17632 -389.17632 0.99639445 -0.58899806 1.5388547 2.0393267 -389.17632 0 1159300 -389.17632 -389.17632 0.52403603 0.97404089 0.46784128 0.13022592 -389.17632 0 1159400 -389.17632 -389.17632 0.019749724 0.062439965 -0.049055057 0.045864265 -389.17632 0 1159500 -389.17632 -389.17632 -8.3497914e-05 -0.00077102113 0.00045811686 6.2410521e-05 -389.17632 0 1159600 -389.17632 -389.17632 -1.7342515e-05 7.1474916e-05 -9.9587604e-05 -2.3914858e-05 -389.17632 0 1159700 -389.17632 -389.17632 -1.1275877e-07 1.4853982e-05 -1.8076742e-05 2.8844832e-06 -389.17632 0 1159753 -389.17632 -389.17632 3.9552597e-09 3.1328439e-08 1.1226696e-08 -3.0689355e-08 -389.17632 0 Loop time of 0.618766 on 1 procs for 787 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 = -389.176271905 -389.176323166 -389.176323166 Force two-norm initial, final = 0.159739 1.07511e-09 Force max component initial, final = 0.129126 2.33461e-10 Final line search alpha, max atom move = 1 2.33461e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50377 | 0.50377 | 0.50377 | 0.0 | 81.41 Neigh | 0.0083282 | 0.0083282 | 0.0083282 | 0.0 | 1.35 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 3.30 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.14 Other | | 0.08522 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1159753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159753 -389.18311 -389.18311 -9.3079364 -73.042499 -14.604933 59.723623 -389.18311 0 1159800 -389.1832 -389.1832 -1.1975425 -1.4824928 -0.79332929 -1.3168055 -389.1832 0 1159900 -389.1832 -389.1832 -0.015435129 0.24105195 -0.070519923 -0.21683742 -389.1832 0 1160000 -389.1832 -389.1832 0.10573801 0.20268303 0.11661804 -0.0020870414 -389.1832 0 1160100 -389.1832 -389.1832 -0.088052654 -0.087342486 -0.078427178 -0.098388297 -389.1832 0 1160200 -389.1832 -389.1832 -2.6922539e-05 0.00027763904 -0.00016606349 -0.00019234317 -389.1832 0 1160300 -389.1832 -389.1832 -2.864854e-06 5.8597171e-06 3.9543229e-05 -5.3997508e-05 -389.1832 0 1160400 -389.1832 -389.1832 -2.735687e-07 -2.8207834e-07 -2.8340319e-07 -2.5522458e-07 -389.1832 0 1160500 -389.1832 -389.1832 -7.7775713e-08 -1.1683192e-07 2.6944912e-09 -1.1918971e-07 -389.1832 0 1160600 -389.1832 -389.1832 4.6734171e-09 6.6431564e-09 1.4233552e-08 -6.8564566e-09 -389.1832 0 1160601 -389.1832 -389.1832 -5.8943594e-09 -5.2520271e-09 -2.5486499e-09 -9.8824011e-09 -389.1832 0 Loop time of 1.08805 on 1 procs for 848 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 = -389.183111705 -389.183203651 -389.183203651 Force two-norm initial, final = 0.119358 1.37453e-11 Force max component initial, final = 0.086812 1.1744e-11 Final line search alpha, max atom move = 1 1.1744e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88106 | 0.88106 | 0.88106 | 0.0 | 80.98 Neigh | 0.029491 | 0.029491 | 0.029491 | 0.0 | 2.71 Comm | 0.064688 | 0.064688 | 0.064688 | 0.0 | 5.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.1118 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1160601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160601 -389.19983 -389.19983 10.25836 -5.4908923 -17.626073 53.892045 -389.19983 0 1160700 -389.19998 -389.19998 -0.028692389 0.00015199878 -0.011295945 -0.074933222 -389.19998 0 1160797 -389.19998 -389.19998 0.020086992 0.040134002 0.048219678 -0.028092704 -389.19998 0 Loop time of 0.281354 on 1 procs for 196 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 = -389.199831252 -389.199979709 -389.199979709 Force two-norm initial, final = 0.0843913 0.0001222 Force max component initial, final = 0.0640511 5.73119e-05 Final line search alpha, max atom move = 1 5.73119e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22202 | 0.22202 | 0.22202 | 0.0 | 78.91 Neigh | 0.039867 | 0.039867 | 0.039867 | 0.0 | 14.17 Comm | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 1.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.07 Other | | 0.01441 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1160797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160797 -389.2288 -389.2288 8.6001645 6.4827276 -28.971592 48.289358 -389.2288 0 1160800 -389.22896 -389.22896 -103.02305 -143.18269 -194.33938 28.452906 -389.22896 0 1160900 -389.22903 -389.22903 -0.65750204 -0.2414233 -0.94860921 -0.7824736 -389.22903 0 1161000 -389.22903 -389.22903 -0.23343898 0.077992519 -0.48000477 -0.2983047 -389.22903 0 1161100 -389.22903 -389.22903 -0.13896194 -0.23316558 -0.20525293 0.021532679 -389.22903 0 1161200 -389.22903 -389.22903 0.030353982 0.012224158 0.037572833 0.041264954 -389.22903 0 1161300 -389.22903 -389.22903 1.8598213e-05 -0.00047907655 -0.00058413037 0.0011190016 -389.22903 0 1161346 -389.22903 -389.22903 -6.9636779e-06 7.8998341e-06 -1.6126214e-06 -2.7178246e-05 -389.22903 0 Loop time of 0.519392 on 1 procs for 549 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228804302 -389.229031023 -389.229031023 Force two-norm initial, final = 0.0919196 1.20502e-07 Force max component initial, final = 0.0573931 3.22997e-08 Final line search alpha, max atom move = 1 3.22997e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39969 | 0.39969 | 0.39969 | 0.0 | 76.95 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.62 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 2.15 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.10 Other | | 0.0891 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 9 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 : 1161346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161346 -389.26822 -389.26822 42.267447 90.784795 -18.734451 54.751996 -389.26822 0 1161400 -389.26849 -389.26849 0.87243006 1.7147594 0.84469696 0.057833827 -389.26849 0 1161500 -389.26849 -389.26849 0.031929136 0.029235585 0.045652033 0.020899789 -389.26849 0 1161600 -389.26849 -389.26849 -0.0054582051 0.00044550934 -0.011023917 -0.0057962072 -389.26849 0 1161603 -389.26849 -389.26849 0.026004087 0.025811247 0.030241054 0.021959961 -389.26849 0 Loop time of 0.16642 on 1 procs for 257 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 = -389.268217759 -389.268488476 -389.268488476 Force two-norm initial, final = 0.144641 5.86147e-05 Force max component initial, final = 0.107901 3.59469e-05 Final line search alpha, max atom move = 1 3.59469e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1371 | 0.1371 | 0.1371 | 0.0 | 82.38 Neigh | 0.0057447 | 0.0057447 | 0.0057447 | 0.0 | 3.45 Comm | 0.0058191 | 0.0058191 | 0.0058191 | 0.0 | 3.50 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.14 Other | | 0.01747 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1161603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161603 -389.3119 -389.3119 -31.942495 64.388547 -39.574094 -120.64194 -389.3119 0 1161700 -389.31245 -389.31245 0.3667233 0.34418299 0.33775237 0.41823454 -389.31245 0 1161800 -389.31245 -389.31245 0.0099321564 0.0094140198 -0.0017476929 0.022130142 -389.31245 0 1161900 -389.31245 -389.31245 0.0044841226 0.012467701 -0.0061617805 0.0071464477 -389.31245 0 1161950 -389.31245 -389.31245 0.0012608497 -0.0031032068 0.0037461145 0.0031396415 -389.31245 0 Loop time of 0.316316 on 1 procs for 347 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 = -389.311902599 -389.312447148 -389.312447148 Force two-norm initial, final = 0.189641 1.32791e-05 Force max component initial, final = 0.143395 4.4525e-06 Final line search alpha, max atom move = 1 4.4525e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24446 | 0.24446 | 0.24446 | 0.0 | 77.28 Neigh | 0.01305 | 0.01305 | 0.01305 | 0.0 | 4.13 Comm | 0.0081978 | 0.0081978 | 0.0081978 | 0.0 | 2.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.10 Other | | 0.05024 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1161950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161950 -389.35465 -389.35465 -142.81117 -40.528363 -60.192087 -327.71307 -389.35465 0 1162000 -389.3561 -389.3561 -0.81707388 -20.45625 18.059778 -0.054749233 -389.3561 0 1162100 -389.35621 -389.35621 -0.10139989 -0.39093058 0.20265083 -0.11591992 -389.35621 0 1162200 -389.35621 -389.35621 0.1655318 -0.035655234 -0.012451786 0.54470242 -389.35621 0 1162300 -389.35621 -389.35621 -0.37845166 -0.44954614 -0.16985743 -0.51595142 -389.35621 0 1162400 -389.35621 -389.35621 -0.063623731 -0.060789917 -0.076605183 -0.053476093 -389.35621 0 1162500 -389.35621 -389.35621 -0.0011726417 -0.0019900908 -0.00024412628 -0.0012837081 -389.35621 0 1162542 -389.35621 -389.35621 -0.0055256764 -0.012263402 -0.00041770911 -0.0038959181 -389.35621 0 Loop time of 0.56192 on 1 procs for 592 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 = -389.354645187 -389.356211914 -389.356211914 Force two-norm initial, final = 0.413734 1.55588e-05 Force max component initial, final = 0.389499 1.45709e-05 Final line search alpha, max atom move = 1 1.45709e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4277 | 0.4277 | 0.4277 | 0.0 | 76.11 Neigh | 0.046915 | 0.046915 | 0.046915 | 0.0 | 8.35 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 5.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Other | | 0.05771 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1162542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162542 -389.39596 -389.39596 -151.48495 -57.445682 -62.411763 -334.5974 -389.39596 0 1162600 -389.3974 -389.3974 -15.274012 27.623186 -36.772899 -36.672323 -389.3974 0 1162700 -389.39745 -389.39745 -3.3321217 -0.23056019 -5.0077455 -4.7580593 -389.39745 0 1162800 -389.39745 -389.39745 -1.9373755 -4.0104516 -1.1905739 -0.61110111 -389.39745 0 1162900 -389.39745 -389.39745 0.076537458 0.20928794 0.17189648 -0.15157204 -389.39745 0 1163000 -389.39745 -389.39745 0.0088977061 0.011948779 -0.0053671739 0.020111513 -389.39745 0 1163100 -389.39745 -389.39745 -0.00044928294 0.00011235591 -0.00062367463 -0.0008365301 -389.39745 0 1163200 -389.39745 -389.39745 -1.2661907e-05 1.0775708e-05 -3.4596217e-05 -1.4165211e-05 -389.39745 0 1163300 -389.39745 -389.39745 -5.8875378e-08 4.4757421e-07 5.5252295e-08 -6.7945264e-07 -389.39745 0 1163366 -389.39745 -389.39745 3.5559575e-08 1.0968335e-08 1.329466e-07 -3.7236211e-08 -389.39745 0 Loop time of 0.545037 on 1 procs for 824 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 = -389.395959348 -389.397453746 -389.397453746 Force two-norm initial, final = 0.423665 1.74592e-10 Force max component initial, final = 0.397574 1.57917e-10 Final line search alpha, max atom move = 1 1.57917e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44097 | 0.44097 | 0.44097 | 0.0 | 80.91 Neigh | 0.024307 | 0.024307 | 0.024307 | 0.0 | 4.46 Comm | 0.019568 | 0.019568 | 0.019568 | 0.0 | 3.59 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.14 Other | | 0.05927 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163366 -389.42681 -389.42681 -90.906437 -42.039275 -54.152219 -176.52782 -389.42681 0 1163400 -389.42738 -389.42738 -1.449368 -3.033892 2.5149508 -3.8291629 -389.42738 0 1163500 -389.42742 -389.42742 3.5064491 2.7992226 2.6729199 5.0472047 -389.42742 0 1163600 -389.42742 -389.42742 0.43300571 0.63539905 0.49743616 0.16618193 -389.42742 0 1163700 -389.42742 -389.42742 0.73188486 0.98941125 0.53949499 0.66674835 -389.42742 0 1163800 -389.42742 -389.42742 -0.10043657 0.039396327 -0.32223056 -0.018475482 -389.42742 0 1163900 -389.42742 -389.42742 -0.18711964 -0.12358718 -0.39767543 -0.040096319 -389.42742 0 1164000 -389.42742 -389.42742 -0.253755 -0.21040261 -0.38056007 -0.17030233 -389.42742 0 1164100 -389.42742 -389.42742 -0.00089593339 -0.0064651288 0.030353725 -0.026576397 -389.42742 0 1164200 -389.42742 -389.42742 0.00132768 0.001678242 0.0012582812 0.0010465167 -389.42742 0 1164300 -389.42742 -389.42742 2.1728311e-05 2.4163684e-05 1.9870003e-05 2.1151247e-05 -389.42742 0 1164400 -389.42742 -389.42742 -5.868647e-08 2.8056692e-08 -7.9829656e-08 -1.2428645e-07 -389.42742 0 1164500 -389.42742 -389.42742 -2.1084813e-09 -2.0126396e-09 5.2074036e-09 -9.5202079e-09 -389.42742 0 1164600 -389.42742 -389.42742 -1.3304902e-09 -9.6442196e-10 -1.9010878e-09 -1.1259608e-09 -389.42742 0 1164642 -389.42742 -389.42742 -3.0539259e-09 -4.9539456e-09 -8.0910503e-10 -3.3987272e-09 -389.42742 0 Loop time of 0.97172 on 1 procs for 1276 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 = -389.426812468 -389.427419756 -389.427419756 Force two-norm initial, final = 0.237092 8.182e-12 Force max component initial, final = 0.209699 5.8837e-12 Final line search alpha, max atom move = 1 5.8837e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80427 | 0.80427 | 0.80427 | 0.0 | 82.77 Neigh | 0.011095 | 0.011095 | 0.011095 | 0.0 | 1.14 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 4.17 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.03 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.13 Other | | 0.1143 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1164642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164642 -389.43862 -389.43862 -42.870312 -42.849221 -34.991602 -50.770115 -389.43862 0 1164700 -389.43872 -389.43872 -0.10113576 -0.42089418 -0.010233157 0.12772004 -389.43872 0 1164800 -389.43873 -389.43873 0.052932972 0.155594 0.035480735 -0.032275823 -389.43873 0 1164900 -389.43873 -389.43873 0.012757275 0.011872115 0.013723047 0.012676661 -389.43873 0 1165000 -389.43873 -389.43873 0.00331571 0.012586782 -0.0001711807 -0.0024684712 -389.43873 0 1165100 -389.43873 -389.43873 4.4425396e-06 -0.00038366852 -0.0001286302 0.00052562634 -389.43873 0 1165103 -389.43873 -389.43873 1.8953004e-05 1.7288005e-05 -7.5565292e-05 0.0001151363 -389.43873 0 Loop time of 0.338155 on 1 procs for 461 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 = -389.438621911 -389.438726645 -389.438726645 Force two-norm initial, final = 0.0942607 1.82233e-07 Force max component initial, final = 0.060301 1.36749e-07 Final line search alpha, max atom move = 1 1.36749e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28881 | 0.28881 | 0.28881 | 0.0 | 85.41 Neigh | 0.010363 | 0.010363 | 0.010363 | 0.0 | 3.06 Comm | 0.0096624 | 0.0096624 | 0.0096624 | 0.0 | 2.86 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.12 Other | | 0.02884 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1165103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165103 -389.42845 -389.42845 -73.004092 -92.839925 -27.882322 -98.29003 -389.42845 0 1165200 -389.42849 -389.42849 -0.22263187 -0.49129328 -0.01992779 -0.15667455 -389.42849 0 1165300 -389.4285 -389.4285 0.019940001 -0.12610071 0.28668796 -0.10076725 -389.4285 0 1165400 -389.4285 -389.4285 -0.0055837873 0.0011252018 -0.0063907387 -0.011485825 -389.4285 0 1165500 -389.4285 -389.4285 -5.9880128e-06 -0.00050703905 0.00031402535 0.00017504966 -389.4285 0 1165600 -389.4285 -389.4285 -5.0656775e-09 1.8081311e-07 7.0446735e-08 -2.6645688e-07 -389.4285 0 1165700 -389.4285 -389.4285 7.1602274e-09 7.449859e-09 7.6930444e-09 6.3377787e-09 -389.4285 0 1165753 -389.4285 -389.4285 5.1142527e-10 -3.5445739e-10 -2.1283074e-09 4.0170406e-09 -389.4285 0 Loop time of 0.415646 on 1 procs for 650 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428445001 -389.428496972 -389.428496972 Force two-norm initial, final = 0.164414 6.60684e-12 Force max component initial, final = 0.116731 4.77059e-12 Final line search alpha, max atom move = 1 4.77059e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3414 | 0.3414 | 0.3414 | 0.0 | 82.14 Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 3.36 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 3.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.16 Other | | 0.04503 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1165753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165753 -389.38897 -389.38897 7.0549058 -35.413176 11.989054 44.588839 -389.38897 0 1165800 -389.38955 -389.38955 -0.37483443 -1.2015801 0.095546695 -0.018469892 -389.38955 0 1165900 -389.38955 -389.38955 0.027726464 0.020980953 0.025498597 0.036699842 -389.38955 0 1166000 -389.38955 -389.38955 0.0035957008 -0.0057939084 0.0064039517 0.010177059 -389.38955 0 1166100 -389.38955 -389.38955 0.00019937332 0.0010975444 -0.00083039542 0.00033097095 -389.38955 0 1166200 -389.38955 -389.38955 -4.3114377e-06 -0.00029276375 8.3138959e-05 0.00019669048 -389.38955 0 1166300 -389.38955 -389.38955 4.0366109e-09 -1.3418275e-08 -7.6746771e-09 3.3202785e-08 -389.38955 0 1166371 -389.38955 -389.38955 -1.6410001e-09 -3.0351482e-09 1.3230304e-09 -3.2108826e-09 -389.38955 0 Loop time of 0.443454 on 1 procs for 618 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 = -389.388969155 -389.389546199 -389.389546199 Force two-norm initial, final = 0.121739 1.2709e-11 Force max component initial, final = 0.0529493 3.81286e-12 Final line search alpha, max atom move = 1 3.81286e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38436 | 0.38436 | 0.38436 | 0.0 | 86.67 Neigh | 0.0034502 | 0.0034502 | 0.0034502 | 0.0 | 0.78 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 2.89 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.14 Other | | 0.0421 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1166371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166371 -389.31941 -389.31941 188.61281 118.86821 72.157433 374.81278 -389.31941 0 1166400 -389.32217 -389.32217 -4.0935779 -11.281472 -7.2549251 6.255664 -389.32217 0 1166500 -389.32228 -389.32228 1.0646111 7.6002452 -4.8456688 0.43925702 -389.32228 0 1166600 -389.32228 -389.32228 -0.41871629 -0.050954875 -0.61903313 -0.58616087 -389.32228 0 1166700 -389.32228 -389.32228 -0.19369721 -0.30823896 0.0089660845 -0.28181874 -389.32228 0 1166800 -389.32228 -389.32228 -0.0023577241 -0.0031672348 -0.0021912285 -0.001714709 -389.32228 0 1166900 -389.32228 -389.32228 0.0040474206 0.0047050248 0.0036572007 0.0037800364 -389.32228 0 1167000 -389.32228 -389.32228 5.4287998e-05 9.7994317e-05 -0.00025787072 0.00032274039 -389.32228 0 1167036 -389.32228 -389.32228 -1.5785682e-05 -2.0231376e-05 -1.8041194e-05 -9.0844758e-06 -389.32228 0 Loop time of 0.440474 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319405033 -389.322282339 -389.322282339 Force two-norm initial, final = 0.518294 5.50525e-08 Force max component initial, final = 0.445096 2.40328e-08 Final line search alpha, max atom move = 1 2.40328e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35332 | 0.35332 | 0.35332 | 0.0 | 80.21 Neigh | 0.023468 | 0.023468 | 0.023468 | 0.0 | 5.33 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 3.60 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.15 Other | | 0.04701 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1167036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167036 -389.22808 -389.22808 276.65408 158.49133 74.069938 597.40098 -389.22808 0 1167100 -389.23333 -389.23333 4.9948342 2.7121233 3.4039646 8.8684146 -389.23333 0 1167200 -389.23339 -389.23339 -1.2995753 -1.8017953 -2.3831189 0.28618821 -389.23339 0 1167300 -389.23339 -389.23339 -1.034225 -1.4047591 -2.4663784 0.76846231 -389.23339 0 1167400 -389.23339 -389.23339 -0.094501922 -0.16584305 -0.074435007 -0.043227705 -389.23339 0 1167500 -389.23339 -389.23339 0.0023343601 0.002546893 0.0024933564 0.0019628309 -389.23339 0 1167600 -389.23339 -389.23339 4.5671818e-06 2.3668254e-06 -4.0157348e-06 1.5350455e-05 -389.23339 0 1167616 -389.23339 -389.23339 3.5516036e-06 -7.4898363e-06 7.17378e-06 1.0970867e-05 -389.23339 0 Loop time of 0.531008 on 1 procs for 580 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228079482 -389.233387254 -389.233387254 Force two-norm initial, final = 0.789582 3.32788e-08 Force max component initial, final = 0.709597 1.30304e-08 Final line search alpha, max atom move = 1 1.30304e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41785 | 0.41785 | 0.41785 | 0.0 | 78.69 Neigh | 0.040792 | 0.040792 | 0.040792 | 0.0 | 7.68 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 2.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.05588 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 109 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 : 1167616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167616 -389.12019 -389.12019 319.41606 135.76008 75.944718 746.54338 -389.12019 0 1167700 -389.12758 -389.12758 7.2482646 14.63961 7.3700807 -0.26489647 -389.12758 0 1167800 -389.12764 -389.12764 0.90837043 0.66606308 -0.57126411 2.6303123 -389.12764 0 1167900 -389.12764 -389.12764 -0.30553073 0.01720597 -0.53294252 -0.40085565 -389.12764 0 1168000 -389.12764 -389.12764 -0.63714804 -1.0970927 -0.72662142 -0.087730039 -389.12764 0 1168100 -389.12764 -389.12764 -0.24984223 -0.36517652 -0.43867367 0.054323509 -389.12764 0 1168200 -389.12764 -389.12764 -0.043800982 -0.032292698 -0.069398676 -0.029711572 -389.12764 0 1168300 -389.12764 -389.12764 -0.040500544 -0.044308701 -0.023958508 -0.053234423 -389.12764 0 1168400 -389.12764 -389.12764 -0.00077399461 0.013713964 0.0088648205 -0.024900768 -389.12764 0 1168500 -389.12764 -389.12764 1.2102916e-06 9.3685155e-05 0.00030727542 -0.0003973297 -389.12764 0 1168600 -389.12764 -389.12764 2.4683731e-05 2.6697886e-05 2.9031714e-05 1.8321591e-05 -389.12764 0 1168700 -389.12764 -389.12764 -1.0093152e-07 9.8904053e-07 -1.1411135e-06 -1.5072162e-07 -389.12764 0 1168795 -389.12764 -389.12764 1.1199519e-08 -4.5883764e-08 -3.1242882e-08 1.107252e-07 -389.12764 0 Loop time of 0.889661 on 1 procs for 1179 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 = -389.120192903 -389.127644678 -389.127644678 Force two-norm initial, final = 0.960248 1.48208e-10 Force max component initial, final = 0.887066 1.31549e-10 Final line search alpha, max atom move = 1 1.31549e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74396 | 0.74396 | 0.74396 | 0.0 | 83.62 Neigh | 0.041034 | 0.041034 | 0.041034 | 0.0 | 4.61 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.97 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.12 Other | | 0.07695 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 122 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 : 1168795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168795 -389.00463 -389.00463 398.30296 192.08702 139.52311 863.29875 -389.00463 0 1168800 -389.01061 -389.01061 55.770118 -194.1992 -214.62038 576.12994 -389.01061 0 1168900 -389.01435 -389.01435 6.8413545 7.3674934 19.661486 -6.5049158 -389.01435 0 1169000 -389.01444 -389.01444 0.87369124 3.2748448 -0.05114489 -0.60262623 -389.01444 0 1169100 -389.01445 -389.01445 0.33429484 -0.34650172 0.84134701 0.50803922 -389.01445 0 1169200 -389.01445 -389.01445 -0.25546027 -1.1249987 -0.30082115 0.65943901 -389.01445 0 1169300 -389.01445 -389.01445 -0.12908216 -0.0013600235 -0.1117395 -0.27414697 -389.01445 0 1169400 -389.01445 -389.01445 -0.057685148 -0.04071475 0.032951877 -0.16529257 -389.01445 0 1169500 -389.01445 -389.01445 -0.09893573 -0.082488569 -0.1148202 -0.099498424 -389.01445 0 1169600 -389.01445 -389.01445 -0.0014486373 -0.0032549227 -0.031072425 0.029981436 -389.01445 0 1169700 -389.01445 -389.01445 0.0068022977 0.014875844 0.0054611283 6.9920868e-05 -389.01445 0 1169800 -389.01445 -389.01445 0.00015884344 0.00013382562 -0.00028220613 0.00062491083 -389.01445 0 1169859 -389.01445 -389.01445 0.00012048632 0.00017930414 0.00013396403 4.8190781e-05 -389.01445 0 Loop time of 1.10798 on 1 procs for 1064 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 = -389.004627432 -389.014446621 -389.014446621 Force two-norm initial, final = 1.11818 4.70853e-07 Force max component initial, final = 1.02627 2.13348e-07 Final line search alpha, max atom move = 1 2.13348e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88127 | 0.88127 | 0.88127 | 0.0 | 79.54 Neigh | 0.03747 | 0.03747 | 0.03747 | 0.0 | 3.38 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 2.29 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.09 Other | | 0.1626 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 104 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 : 1169859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169859 -388.89529 -388.89529 488.10311 300.33011 216.87805 947.10118 -388.89529 0 1169900 -388.90685 -388.90685 84.923083 119.70335 62.290273 72.77563 -388.90685 0 1170000 -388.90792 -388.90792 -1.2855427 -0.50118468 -3.7598564 0.40441281 -388.90792 0 1170100 -388.90793 -388.90793 0.40405449 -0.04601375 -0.37607721 1.6342544 -388.90793 0 1170200 -388.90793 -388.90793 0.15371211 0.94162809 -0.28545092 -0.19504086 -388.90793 0 1170300 -388.90794 -388.90794 0.0032232762 0.20129325 0.015453737 -0.20707716 -388.90794 0 1170400 -388.90794 -388.90794 -0.11561093 -0.12181793 -0.031375402 -0.19363946 -388.90794 0 1170500 -388.90794 -388.90794 0.0070312574 0.025468233 0.012017843 -0.016392304 -388.90794 0 1170600 -388.90794 -388.90794 -1.7518472e-05 -6.7870019e-06 -2.972739e-05 -1.6041024e-05 -388.90794 0 1170700 -388.90794 -388.90794 -1.0833442e-08 1.0708123e-08 -7.9884261e-08 3.6675812e-08 -388.90794 0 1170784 -388.90794 -388.90794 5.7336172e-09 4.6625904e-09 4.9458861e-09 7.5923752e-09 -388.90794 0 Loop time of 0.714726 on 1 procs for 925 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 = -388.895291626 -388.907935286 -388.907935286 Force two-norm initial, final = 1.25935 1.28895e-11 Force max component initial, final = 1.12666 9.03168e-12 Final line search alpha, max atom move = 1 9.03168e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 76.86 Neigh | 0.056165 | 0.056165 | 0.056165 | 0.0 | 7.86 Comm | 0.036859 | 0.036859 | 0.036859 | 0.0 | 5.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.07135 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170784 -388.80614 -388.80614 442.13342 372.69789 149.67193 804.03045 -388.80614 0 1170800 -388.8146 -388.8146 -37.41672 -49.559562 -60.2894 -2.4011972 -388.8146 0 1170900 -388.81593 -388.81593 1.3738312 30.08373 -31.726294 5.764058 -388.81593 0 1171000 -388.81598 -388.81598 1.3144144 0.99187573 1.1953035 1.756064 -388.81598 0 1171100 -388.81598 -388.81598 -0.018879265 -0.028889666 -0.04483727 0.01708914 -388.81598 0 1171200 -388.81598 -388.81598 0.028067237 0.029381286 0.017680582 0.037139842 -388.81598 0 1171300 -388.81598 -388.81598 4.0482702e-05 -0.00013616649 -0.00038293099 0.00064054558 -388.81598 0 1171400 -388.81598 -388.81598 0.0090169597 0.012131139 0.0097032909 0.0052164496 -388.81598 0 1171500 -388.81598 -388.81598 7.3805181e-05 8.779329e-05 7.0638846e-05 6.2983405e-05 -388.81598 0 1171600 -388.81598 -388.81598 4.028987e-07 1.4155258e-05 -1.5352469e-05 2.4059074e-06 -388.81598 0 1171647 -388.81598 -388.81598 2.0241333e-08 3.0190566e-08 1.7727651e-08 1.2805783e-08 -388.81598 0 Loop time of 0.712965 on 1 procs for 863 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 = -388.806139964 -388.815984989 -388.815984989 Force two-norm initial, final = 1.11404 1.51492e-10 Force max component initial, final = 0.957355 3.59729e-11 Final line search alpha, max atom move = 1 3.59729e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5631 | 0.5631 | 0.5631 | 0.0 | 78.98 Neigh | 0.046788 | 0.046788 | 0.046788 | 0.0 | 6.56 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.12 Other | | 0.08139 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1171647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171647 -388.84593 -388.84593 -98.909094 13.225521 -130.06677 -179.88603 -388.84593 0 1171700 -388.84681 -388.84681 -2.3073395 5.9171745 -0.13937459 -12.699819 -388.84681 0 1171800 -388.84684 -388.84684 0.26253234 0.067794106 0.85348024 -0.13367733 -388.84684 0 1171900 -388.84684 -388.84684 0.12933672 0.52043037 0.046907751 -0.17932797 -388.84684 0 1172000 -388.84684 -388.84684 0.00068364298 -0.0083100572 0.0038654772 0.006495509 -388.84684 0 1172100 -388.84684 -388.84684 -0.00074595226 -0.0013846432 -0.00034942178 -0.00050379175 -388.84684 0 1172200 -388.84684 -388.84684 -9.5545641e-06 -1.0678291e-05 -9.575705e-06 -8.4096964e-06 -388.84684 0 1172300 -388.84684 -388.84684 -2.3321735e-08 -2.8924689e-08 -2.2475087e-08 -1.8565429e-08 -388.84684 0 1172314 -388.84684 -388.84684 -2.1687391e-08 5.1823879e-09 -2.2289504e-08 -4.7955057e-08 -388.84684 0 Loop time of 0.762244 on 1 procs for 667 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 = -388.845931656 -388.846836598 -388.846836598 Force two-norm initial, final = 0.27895 6.78481e-11 Force max component initial, final = 0.214363 5.71462e-11 Final line search alpha, max atom move = 1 5.71462e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61844 | 0.61844 | 0.61844 | 0.0 | 81.13 Neigh | 0.015793 | 0.015793 | 0.015793 | 0.0 | 2.07 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 4.99 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.08921 | | | 11.70 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172314 -388.76085 -388.76085 285.07515 196.04157 38.159241 621.02463 -388.76085 0 1172400 -388.76782 -388.76782 -9.8363149 -45.557235 30.708729 -14.660439 -388.76782 0 1172500 -388.76796 -388.76796 -0.049190807 -1.0333767 0.049146903 0.83665735 -388.76796 0 1172600 -388.76796 -388.76796 -0.89175882 -0.80860963 -0.2024242 -1.6642426 -388.76796 0 1172700 -388.76796 -388.76796 -0.19582472 0.23503522 1.0524574 -1.8749668 -388.76796 0 1172800 -388.76796 -388.76796 0.040078265 0.11033169 -0.011893128 0.021796237 -388.76796 0 1172900 -388.76796 -388.76796 0.040181192 0.053606341 0.14283221 -0.075894977 -388.76796 0 1173000 -388.76796 -388.76796 0.011200638 -0.02772785 0.050867037 0.010462728 -388.76796 0 1173100 -388.76796 -388.76796 0.015796077 0.009886684 0.013719191 0.023782356 -388.76796 0 1173137 -388.76796 -388.76796 -0.00059355685 -0.0015243516 -0.00036500991 0.00010869095 -388.76796 0 Loop time of 0.905215 on 1 procs for 823 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 = -388.760846865 -388.76796059 -388.76796059 Force two-norm initial, final = 0.814354 1.90033e-06 Force max component initial, final = 0.73988 1.81729e-06 Final line search alpha, max atom move = 1 1.81729e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75856 | 0.75856 | 0.75856 | 0.0 | 83.80 Neigh | 0.033056 | 0.033056 | 0.033056 | 0.0 | 3.65 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 3.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.08029 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 94 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 : 1173137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173137 -388.69909 -388.69909 230.05968 179.97592 6.8151051 503.38801 -388.69909 0 1173200 -388.70491 -388.70491 -80.240507 36.733765 -84.97192 -192.48337 -388.70491 0 1173300 -388.70519 -388.70519 -1.6020083 -6.5548947 1.984212 -0.23534229 -388.70519 0 1173400 -388.70519 -388.70519 0.13255384 0.14035029 0.12611571 0.13119553 -388.70519 0 1173500 -388.70519 -388.70519 0.17585488 0.0099651644 0.049164967 0.46843451 -388.70519 0 1173600 -388.70519 -388.70519 0.001009002 -0.0002712348 -0.0018003314 0.0050985721 -388.70519 0 1173700 -388.70519 -388.70519 0.0022046456 0.0002163843 0.0022899844 0.0041075681 -388.70519 0 1173800 -388.70519 -388.70519 0.0014786594 0.0013278285 0.0014272944 0.0016808553 -388.70519 0 1173900 -388.70519 -388.70519 6.6089997e-07 -1.2584573e-07 -4.1131347e-07 2.5198591e-06 -388.70519 0 Loop time of 0.480341 on 1 procs for 763 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 = -388.699090342 -388.705194261 -388.705194261 Force two-norm initial, final = 0.66875 3.90283e-09 Force max component initial, final = 0.600148 3.00379e-09 Final line search alpha, max atom move = 1 3.00379e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37915 | 0.37915 | 0.37915 | 0.0 | 78.93 Neigh | 0.034272 | 0.034272 | 0.034272 | 0.0 | 7.13 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.64 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.04866 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 1173900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173900 -388.65489 -388.65489 185.72892 191.04655 -4.9190081 371.05921 -388.65489 0 1174000 -388.65977 -388.65977 11.884991 13.902132 24.253948 -2.5011081 -388.65977 0 1174100 -388.65998 -388.65998 4.8084218 4.7404906 4.7602465 4.9245284 -388.65998 0 1174200 -388.65998 -388.65998 0.013848605 0.58695371 0.82920561 -1.3746135 -388.65998 0 1174300 -388.65998 -388.65998 -0.092908213 0.086357824 0.090838842 -0.4559213 -388.65998 0 1174400 -388.65998 -388.65998 0.069303612 -0.030548139 0.20747684 0.030982137 -388.65998 0 1174474 -388.65998 -388.65998 -0.071558538 -0.042640832 -0.061938402 -0.11009638 -388.65998 0 Loop time of 0.605258 on 1 procs for 574 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 = -388.654894912 -388.659983306 -388.659983306 Force two-norm initial, final = 0.522577 0.000166443 Force max component initial, final = 0.442698 0.00013133 Final line search alpha, max atom move = 1 0.00013133 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42214 | 0.42214 | 0.42214 | 0.0 | 69.75 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 18.26 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 5.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.03995 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 143 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174474 -388.62752 -388.62752 194.85573 288.88242 -9.3103635 304.99513 -388.62752 0 1174500 -388.63063 -388.63063 -269.91072 -187.1586 -425.38891 -197.18465 -388.63063 0 1174600 -388.63134 -388.63134 2.4109258 5.1284396 0.062883045 2.0414547 -388.63134 0 1174700 -388.63137 -388.63137 0.12753717 0.33637564 -0.90607017 0.95230605 -388.63137 0 1174800 -388.63138 -388.63138 0.0015577147 -0.025664904 -0.026715572 0.057053621 -388.63138 0 1174900 -388.63138 -388.63138 -0.0062310786 -0.010069402 0.0029239141 -0.011547748 -388.63138 0 1175000 -388.63138 -388.63138 5.9346545e-06 -0.00025013464 -0.00043859661 0.00070653521 -388.63138 0 1175100 -388.63138 -388.63138 -7.4456275e-05 -7.6158252e-05 -7.9370198e-05 -6.7840376e-05 -388.63138 0 1175142 -388.63138 -388.63138 -3.4307358e-07 3.7173437e-07 1.3952762e-07 -1.5404827e-06 -388.63138 0 Loop time of 0.533275 on 1 procs for 668 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 = -388.627516954 -388.631375557 -388.631375557 Force two-norm initial, final = 0.51749 1.62288e-08 Force max component initial, final = 0.364131 3.5066e-09 Final line search alpha, max atom move = 1 3.5066e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41682 | 0.41682 | 0.41682 | 0.0 | 78.16 Neigh | 0.025341 | 0.025341 | 0.025341 | 0.0 | 4.75 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 5.81 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.05939 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1175142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175142 -388.61705 -388.61705 250.66585 358.47141 5.4056138 388.12053 -388.61705 0 1175200 -388.62003 -388.62003 -2.009121 -4.5386684 -0.70766973 -0.78102478 -388.62003 0 1175300 -388.62037 -388.62037 0.031381155 -0.3155178 -2.736198 3.1458593 -388.62037 0 1175400 -388.62038 -388.62038 -0.53655957 -0.82414286 -1.3692177 0.58368184 -388.62038 0 1175500 -388.62038 -388.62038 0.10249287 1.1181208 -0.55270653 -0.25793566 -388.62038 0 1175600 -388.62038 -388.62038 -0.013508786 0.043078494 -0.055052616 -0.028552234 -388.62038 0 1175700 -388.62038 -388.62038 -0.0062523251 -0.0071879188 -0.0063657692 -0.0052032874 -388.62038 0 1175800 -388.62038 -388.62038 -8.8449454e-06 -1.3113646e-05 -4.2580417e-06 -9.1631486e-06 -388.62038 0 1175900 -388.62038 -388.62038 -4.0877847e-07 -5.1682534e-08 -7.4737028e-07 -4.272826e-07 -388.62038 0 1176000 -388.62038 -388.62038 -1.0641278e-09 6.4275821e-09 -3.4148758e-09 -6.2050897e-09 -388.62038 0 1176004 -388.62038 -388.62038 1.1679924e-09 3.2759389e-09 1.7813321e-09 -1.5532938e-09 -388.62038 0 Loop time of 0.580676 on 1 procs for 862 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 = -388.617048248 -388.620383943 -388.620383943 Force two-norm initial, final = 0.640504 6.61908e-12 Force max component initial, final = 0.463671 3.91526e-12 Final line search alpha, max atom move = 1 3.91526e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45986 | 0.45986 | 0.45986 | 0.0 | 79.19 Neigh | 0.035158 | 0.035158 | 0.035158 | 0.0 | 6.05 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 3.70 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.16 Other | | 0.06308 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1176004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176004 -388.61707 -388.61707 90.260771 64.31178 -7.800627 214.27116 -388.61707 0 1176100 -388.618 -388.618 -6.6321592 0.19787702 -4.4584767 -15.635878 -388.618 0 1176200 -388.61806 -388.61806 1.0618123 3.204974 -3.6114843 3.5919472 -388.61806 0 1176300 -388.61806 -388.61806 -0.062135543 -0.2080489 -0.20416912 0.22581139 -388.61806 0 1176400 -388.61806 -388.61806 0.013611119 0.0068777255 0.011842279 0.022113352 -388.61806 0 1176500 -388.61806 -388.61806 4.6074753e-05 -0.00020598682 0.00011522092 0.00022899015 -388.61806 0 1176600 -388.61806 -388.61806 5.4078885e-06 -2.9099096e-05 -5.0671247e-05 9.5994009e-05 -388.61806 0 1176700 -388.61806 -388.61806 1.6724225e-06 5.5298644e-05 8.0699732e-05 -0.00013098111 -388.61806 0 1176732 -388.61806 -388.61806 -8.9140267e-07 4.4647641e-06 4.6060056e-06 -1.1744978e-05 -388.61806 0 Loop time of 0.483052 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61706588 -388.618057233 -388.618057233 Force two-norm initial, final = 0.271104 1.52318e-07 Force max component initial, final = 0.256157 3.23772e-08 Final line search alpha, max atom move = 1 3.23772e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37683 | 0.37683 | 0.37683 | 0.0 | 78.01 Neigh | 0.037004 | 0.037004 | 0.037004 | 0.0 | 7.66 Comm | 0.018038 | 0.018038 | 0.018038 | 0.0 | 3.73 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.14 Other | | 0.05036 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 102 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 : 1176732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176732 -388.61934 -388.61934 50.672609 12.478895 0.53853331 139.0004 -388.61934 0 1176800 -388.61962 -388.61962 7.5687138 11.626753 -1.2423266 12.321715 -388.61962 0 1176900 -388.61966 -388.61966 3.1918086 10.440873 -2.7431897 1.8777426 -388.61966 0 1177000 -388.61966 -388.61966 -0.19772708 -0.21407078 0.44155534 -0.82066579 -388.61966 0 1177100 -388.61966 -388.61966 0.75210864 0.99502211 0.54024334 0.72106048 -388.61966 0 1177200 -388.61966 -388.61966 0.0031057606 0.0081718812 0.00087655109 0.00026884936 -388.61966 0 1177300 -388.61966 -388.61966 0.002749014 0.0034295206 0.0011376067 0.0036799147 -388.61966 0 1177400 -388.61966 -388.61966 9.7938376e-05 0.00011359486 2.1469801e-05 0.00015875046 -388.61966 0 1177500 -388.61966 -388.61966 -5.357484e-05 -5.481266e-05 -5.6205513e-05 -4.9706347e-05 -388.61966 0 1177600 -388.61966 -388.61966 3.1696539e-08 6.6800456e-09 5.2227705e-08 3.6181868e-08 -388.61966 0 1177700 -388.61966 -388.61966 -1.2419903e-09 2.1767005e-09 -5.0173417e-09 -8.8532966e-10 -388.61966 0 1177769 -388.61966 -388.61966 1.2475708e-08 1.1816618e-08 1.6460456e-08 9.1500498e-09 -388.61966 0 Loop time of 1.06665 on 1 procs for 1037 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 = -388.619341705 -388.619661857 -388.619661857 Force two-norm initial, final = 0.167545 2.70721e-11 Force max component initial, final = 0.166243 1.96947e-11 Final line search alpha, max atom move = 1 1.96947e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87634 | 0.87634 | 0.87634 | 0.0 | 82.16 Neigh | 0.026494 | 0.026494 | 0.026494 | 0.0 | 2.48 Comm | 0.054442 | 0.054442 | 0.054442 | 0.0 | 5.10 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.09 Other | | 0.1083 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177769 -388.62344 -388.62344 -30.154402 -47.196855 16.541482 -59.807835 -388.62344 0 1177800 -388.62365 -388.62365 -6.3698098 -6.1809505 -6.8479515 -6.0805276 -388.62365 0 1177900 -388.62369 -388.62369 -0.079008515 0.50569163 -0.99773402 0.25501685 -388.62369 0 1178000 -388.62369 -388.62369 0.22829423 0.62846509 -0.062069527 0.11848712 -388.62369 0 1178100 -388.62369 -388.62369 0.052506924 0.075200961 0.017640954 0.064678858 -388.62369 0 1178200 -388.62369 -388.62369 0.0081648224 0.007646771 0.009011305 0.0078363913 -388.62369 0 1178300 -388.62369 -388.62369 1.2203496e-05 -0.00010191671 0.00010429397 3.4233227e-05 -388.62369 0 1178400 -388.62369 -388.62369 1.580678e-05 7.853686e-06 1.8042045e-05 2.1524609e-05 -388.62369 0 1178500 -388.62369 -388.62369 -6.2731389e-07 -4.1568122e-07 -8.5869786e-07 -6.0756259e-07 -388.62369 0 1178595 -388.62369 -388.62369 1.6497243e-08 2.2658195e-08 9.2129435e-09 1.7620591e-08 -388.62369 0 Loop time of 0.530031 on 1 procs for 826 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 = -388.623438714 -388.623692668 -388.623692668 Force two-norm initial, final = 0.0999947 3.76782e-11 Force max component initial, final = 0.0715527 2.7105e-11 Final line search alpha, max atom move = 1 2.7105e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44663 | 0.44663 | 0.44663 | 0.0 | 84.26 Neigh | 0.0059769 | 0.0059769 | 0.0059769 | 0.0 | 1.13 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.40 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.16 Other | | 0.05841 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 1178595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178595 -388.63133 -388.63133 -204.05008 -302.57009 36.573561 -346.1537 -388.63133 0 1178600 -388.63261 -388.63261 -222.81507 60.269968 -369.42656 -359.28861 -388.63261 0 1178700 -388.6343 -388.6343 -18.890011 -24.266108 -14.416304 -17.987622 -388.6343 0 1178800 -388.63454 -388.63454 -1.4840071 -0.61088422 -1.7082404 -2.1328966 -388.63454 0 1178900 -388.63469 -388.63469 -3.9359052 1.7177978 -3.52323 -10.002283 -388.63469 0 1179000 -388.63472 -388.63472 0.28563639 0.95486103 -2.0438339 1.9458821 -388.63472 0 1179100 -388.63472 -388.63472 -0.35695345 -0.51893495 1.2644191 -1.8163445 -388.63472 0 1179200 -388.63472 -388.63472 0.58727365 0.62992287 0.41448205 0.71741603 -388.63472 0 1179300 -388.63472 -388.63472 -0.036540963 -0.12969358 0.072167779 -0.052097083 -388.63472 0 1179400 -388.63472 -388.63472 -0.000129766 0.0083934693 -0.0031341204 -0.0056486468 -388.63472 0 1179500 -388.63472 -388.63472 0.020988964 0.019096578 0.022530629 0.021339685 -388.63472 0 1179600 -388.63472 -388.63472 -2.9988584e-06 -0.0013252908 0.0011436621 0.00017263208 -388.63472 0 1179700 -388.63472 -388.63472 -2.4596269e-05 0.00036718583 -0.00047279279 3.1818154e-05 -388.63472 0 1179723 -388.63472 -388.63472 1.2254239e-06 1.7883364e-06 1.1192944e-06 7.6864094e-07 -388.63472 0 Loop time of 1.05923 on 1 procs for 1128 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 = -388.631326405 -388.634717407 -388.634717407 Force two-norm initial, final = 0.55997 2.33896e-08 Force max component initial, final = 0.41407 5.26474e-09 Final line search alpha, max atom move = 1 5.26474e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76411 | 0.76411 | 0.76411 | 0.0 | 72.14 Neigh | 0.12766 | 0.12766 | 0.12766 | 0.0 | 12.05 Comm | 0.06202 | 0.06202 | 0.06202 | 0.0 | 5.86 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.10 Other | | 0.1042 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179723 -388.66278 -388.66278 -146.30793 -236.27899 19.169534 -221.81434 -388.66278 0 1179800 -388.66754 -388.66754 23.050921 -27.201216 41.555467 54.798513 -388.66754 0 1179900 -388.66846 -388.66846 -8.1223049 14.659934 -11.574344 -27.452504 -388.66846 0 1180000 -388.66851 -388.66851 0.72765942 0.60183168 0.8890893 0.69205726 -388.66851 0 1180100 -388.66851 -388.66851 0.59253643 -1.2689051 0.65510476 2.3914096 -388.66851 0 1180200 -388.66851 -388.66851 -0.41691624 -0.43884796 -0.56462112 -0.24727965 -388.66851 0 1180300 -388.66851 -388.66851 -0.061522284 -0.093374121 -0.029415205 -0.061777524 -388.66851 0 1180400 -388.66851 -388.66851 -0.031663621 -0.044824108 -0.017411073 -0.03275568 -388.66851 0 1180500 -388.66851 -388.66851 -0.01287898 -0.012351455 -0.01333701 -0.012948473 -388.66851 0 1180600 -388.66851 -388.66851 -0.00020780548 6.8086312e-05 -0.00020910382 -0.00048239895 -388.66851 0 1180681 -388.66851 -388.66851 -7.7709971e-06 -9.8536005e-06 -6.8618945e-06 -6.5974961e-06 -388.66851 0 Loop time of 0.864698 on 1 procs for 958 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 = -388.662779314 -388.668510235 -388.668510235 Force two-norm initial, final = 0.404986 4.03469e-08 Force max component initial, final = 0.282289 1.17604e-08 Final line search alpha, max atom move = 1 1.17604e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65499 | 0.65499 | 0.65499 | 0.0 | 75.75 Neigh | 0.060974 | 0.060974 | 0.060974 | 0.0 | 7.05 Comm | 0.05202 | 0.05202 | 0.05202 | 0.0 | 6.02 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.10 Other | | 0.09565 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 137 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 : 1180681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180681 -388.71593 -388.71593 -141.60788 -138.60813 5.0397173 -291.25522 -388.71593 0 1180700 -388.7196 -388.7196 168.95648 93.298622 360.49984 53.070981 -388.7196 0 1180800 -388.72116 -388.72116 -17.86666 -31.799034 -33.860971 12.060024 -388.72116 0 1180900 -388.72132 -388.72132 -0.62445441 -1.4273445 -1.8250591 1.3790404 -388.72132 0 1181000 -388.72132 -388.72132 0.18582105 0.36602293 0.85179026 -0.66035005 -388.72132 0 1181100 -388.72132 -388.72132 -0.24002013 -0.53796182 -0.71661095 0.53451239 -388.72132 0 1181200 -388.72132 -388.72132 -0.021312016 -0.034513922 -0.049976243 0.020554116 -388.72132 0 1181300 -388.72132 -388.72132 -0.019033779 0.014956074 0.014673082 -0.086730492 -388.72132 0 1181400 -388.72132 -388.72132 -7.2735219e-05 4.7401982e-05 -0.0019422224 0.0016766147 -388.72132 0 1181484 -388.72132 -388.72132 -2.5775865e-05 -2.8763873e-05 -2.6742451e-05 -2.182127e-05 -388.72132 0 Loop time of 0.761396 on 1 procs for 803 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 = -388.715931009 -388.721321487 -388.721321487 Force two-norm initial, final = 0.412166 6.68228e-08 Force max component initial, final = 0.347594 3.43025e-08 Final line search alpha, max atom move = 1 3.43025e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54168 | 0.54168 | 0.54168 | 0.0 | 71.14 Neigh | 0.083797 | 0.083797 | 0.083797 | 0.0 | 11.01 Comm | 0.03272 | 0.03272 | 0.03272 | 0.0 | 4.30 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.1023 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181484 -388.78588 -388.78588 -203.73336 -163.01774 -47.718517 -400.46381 -388.78588 0 1181500 -388.79032 -388.79032 -19.364552 42.07015 -7.6205954 -92.543212 -388.79032 0 1181600 -388.79153 -388.79153 6.2730031 -5.461342 20.709261 3.5710905 -388.79153 0 1181700 -388.79158 -388.79158 0.45636588 1.5015067 -0.14646948 0.014060397 -388.79158 0 1181800 -388.79158 -388.79158 0.5286521 0.21311194 0.80119156 0.57165279 -388.79158 0 1181900 -388.79158 -388.79158 0.077536355 0.10998821 0.15851386 -0.035893005 -388.79158 0 1182000 -388.79158 -388.79158 -0.020902792 0.0083231156 0.091431796 -0.16246329 -388.79158 0 1182100 -388.79158 -388.79158 -0.01107793 -0.062847344 -0.0036519384 0.033265492 -388.79158 0 1182200 -388.79158 -388.79158 0.00069734069 0.0012123696 -0.0001432067 0.0010228591 -388.79158 0 1182300 -388.79158 -388.79158 7.8648016e-05 -8.5382416e-05 0.00026024483 6.1081634e-05 -388.79158 0 1182342 -388.79158 -388.79158 7.1643565e-05 -0.0011845095 0.0015321753 -0.00013273509 -388.79158 0 Loop time of 0.933317 on 1 procs for 858 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 = -388.785882664 -388.79158247 -388.79158247 Force two-norm initial, final = 0.551127 2.3192e-06 Force max component initial, final = 0.477574 1.82583e-06 Final line search alpha, max atom move = 1 1.82583e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77988 | 0.77988 | 0.77988 | 0.0 | 83.56 Neigh | 0.029341 | 0.029341 | 0.029341 | 0.0 | 3.14 Comm | 0.03645 | 0.03645 | 0.03645 | 0.0 | 3.91 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.08664 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1182342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182342 -388.86936 -388.86936 -283.89928 -222.20096 -122.97814 -506.51873 -388.86936 0 1182400 -388.87581 -388.87581 66.518999 48.160259 44.92207 106.47467 -388.87581 0 1182500 -388.87618 -388.87618 0.39477388 1.5997861 1.0597997 -1.4752642 -388.87618 0 1182600 -388.87618 -388.87618 0.4737191 0.31791425 0.56375052 0.53949254 -388.87618 0 1182700 -388.87619 -388.87619 0.0013568076 0.014096758 0.014008837 -0.024035172 -388.87619 0 1182800 -388.87619 -388.87619 0.43291813 0.18118881 0.74629676 0.37126884 -388.87619 0 1182900 -388.87619 -388.87619 0.081794256 0.15786028 0.052754779 0.034767713 -388.87619 0 1183000 -388.87619 -388.87619 0.045529358 0.081443684 0.03533099 0.019813401 -388.87619 0 1183100 -388.87619 -388.87619 0.0096068828 -0.013412645 0.10261237 -0.060379075 -388.87619 0 1183200 -388.87619 -388.87619 -0.00016683282 -0.00012724653 -0.00029199645 -8.1255471e-05 -388.87619 0 1183229 -388.87619 -388.87619 0.00020847937 -0.00046083629 0.00012534417 0.00096093022 -388.87619 0 Loop time of 0.841424 on 1 procs for 887 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 = -388.869355181 -388.876185733 -388.876185733 Force two-norm initial, final = 0.712015 1.29851e-06 Force max component initial, final = 0.603674 1.14521e-06 Final line search alpha, max atom move = 1 1.14521e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60048 | 0.60048 | 0.60048 | 0.0 | 71.37 Neigh | 0.095592 | 0.095592 | 0.095592 | 0.0 | 11.36 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 4.82 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.11 Other | | 0.1037 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 122 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 : 1183229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183229 -388.96697 -388.96697 -380.90788 -346.69027 -166.91021 -629.12315 -388.96697 0 1183300 -388.97707 -388.97707 -70.848085 -82.136208 -80.182186 -50.225863 -388.97707 0 1183400 -388.97731 -388.97731 -4.414943 -9.7564325 -4.7514779 1.2630813 -388.97731 0 1183500 -388.97732 -388.97732 -0.23984947 -0.72126397 -0.79111046 0.79282603 -388.97732 0 1183600 -388.97732 -388.97732 0.052970193 0.15548157 0.0331168 -0.029687793 -388.97732 0 1183700 -388.97732 -388.97732 0.014756662 0.046124633 -0.034106823 0.032252175 -388.97732 0 1183800 -388.97732 -388.97732 -0.0052388534 -0.0076924943 -0.0071313706 -0.00089269532 -388.97732 0 1183900 -388.97732 -388.97732 -0.00011142845 -7.3992517e-05 -7.9178607e-05 -0.00018111423 -388.97732 0 1184000 -388.97732 -388.97732 4.2209102e-08 5.1302708e-08 7.9593217e-08 -4.2686177e-09 -388.97732 0 1184100 -388.97732 -388.97732 -5.3516604e-09 -5.2244752e-09 -1.3171118e-09 -9.5133942e-09 -388.97732 0 1184113 -388.97732 -388.97732 6.3972897e-09 8.0768547e-09 6.0174869e-09 5.0975275e-09 -388.97732 0 Loop time of 0.835213 on 1 procs for 884 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 = -388.966965654 -388.977323372 -388.977323372 Force two-norm initial, final = 0.918139 1.39063e-11 Force max component initial, final = 0.749287 9.61152e-12 Final line search alpha, max atom move = 1 9.61152e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6436 | 0.6436 | 0.6436 | 0.0 | 77.06 Neigh | 0.070712 | 0.070712 | 0.070712 | 0.0 | 8.47 Comm | 0.036414 | 0.036414 | 0.036414 | 0.0 | 4.36 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.11 Other | | 0.0834 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14309 ave 14309 max 14309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14309 Ave neighs/atom = 123.353 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184113 -389.08519 -389.08519 -414.92946 -262.81697 -114.43953 -867.53186 -389.08519 0 1184200 -389.09608 -389.09608 -6.1150762 -1.009079 -1.9006952 -15.435454 -389.09608 0 1184300 -389.09626 -389.09626 1.6590715 5.7355394 -0.56137393 -0.19695092 -389.09626 0 1184400 -389.09627 -389.09627 1.429657 1.6681441 1.579919 1.0409079 -389.09627 0 1184500 -389.09627 -389.09627 -0.0022258799 0.0083523925 -0.042019298 0.026989266 -389.09627 0 1184600 -389.09627 -389.09627 -0.003351392 -0.0061049126 -0.018410337 0.014461073 -389.09627 0 1184700 -389.09627 -389.09627 -0.026579899 -0.045071374 -0.04977403 0.015105706 -389.09627 0 1184800 -389.09627 -389.09627 -0.0099711194 -0.012415911 -0.0099294046 -0.0075680427 -389.09627 0 1184900 -389.09627 -389.09627 0.00073322072 0.00022775887 0.0009149498 0.0010569535 -389.09627 0 1184925 -389.09627 -389.09627 0.0011777898 0.0020087304 -0.00032028493 0.0018449239 -389.09627 0 Loop time of 0.696983 on 1 procs for 812 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085194655 -389.096268836 -389.096268836 Force two-norm initial, final = 1.128 3.29636e-06 Force max component initial, final = 1.03225 2.38808e-06 Final line search alpha, max atom move = 1 2.38808e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51014 | 0.51014 | 0.51014 | 0.0 | 73.19 Neigh | 0.10011 | 0.10011 | 0.10011 | 0.0 | 14.36 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.25 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.12 Other | | 0.06309 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 153 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 : 1184925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184925 -389.20895 -389.20895 -351.82173 -148.58336 -138.36376 -768.51807 -389.20895 0 1185000 -389.21747 -389.21747 3.7143591 7.9073229 -2.6157481 5.8515025 -389.21747 0 1185100 -389.21764 -389.21764 3.8390044 5.7260541 0.38904723 5.4019118 -389.21764 0 1185200 -389.21764 -389.21764 0.069666326 0.030225783 0.18261707 -0.0038438731 -389.21764 0 1185300 -389.21764 -389.21764 0.15442571 0.16189066 0.14115625 0.16023021 -389.21764 0 1185400 -389.21764 -389.21764 0.1528791 0.16024131 0.13008716 0.16830883 -389.21764 0 1185500 -389.21764 -389.21764 0.0052194097 0.0071902515 0.0051616515 0.0033063261 -389.21764 0 1185600 -389.21764 -389.21764 0.00038772179 0.00037986873 0.00036643264 0.00041686401 -389.21764 0 1185700 -389.21764 -389.21764 -3.9312513e-05 -2.5221907e-05 -5.6633623e-05 -3.6082007e-05 -389.21764 0 1185707 -389.21764 -389.21764 2.1112872e-06 1.9395798e-05 -9.5321863e-06 -3.52975e-06 -389.21764 0 Loop time of 0.793504 on 1 procs for 782 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 = -389.208950024 -389.21764375 -389.21764375 Force two-norm initial, final = 0.991009 2.7873e-08 Force max component initial, final = 0.913728 2.30427e-08 Final line search alpha, max atom move = 1 2.30427e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62398 | 0.62398 | 0.62398 | 0.0 | 78.64 Neigh | 0.036548 | 0.036548 | 0.036548 | 0.0 | 4.61 Comm | 0.04571 | 0.04571 | 0.04571 | 0.0 | 5.76 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.10 Other | | 0.08632 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 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 : 1185707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185707 -389.32278 -389.32278 -263.65135 -81.150342 -97.281246 -612.52246 -389.32278 0 1185800 -389.32889 -389.32889 -24.356915 -19.148285 -16.913568 -37.008892 -389.32889 0 1185900 -389.32896 -389.32896 -0.27112031 -4.0755848 4.4480871 -1.1858631 -389.32896 0 1186000 -389.32896 -389.32896 -0.2032703 -0.22725862 -0.19479241 -0.18775988 -389.32896 0 1186100 -389.32896 -389.32896 -0.073605643 -0.071497439 -0.075885759 -0.073433732 -389.32896 0 1186200 -389.32896 -389.32896 0.012614083 0.013990979 0.010900532 0.012950738 -389.32896 0 1186300 -389.32896 -389.32896 1.8900565e-05 -0.00031631009 0.00016875388 0.00020425791 -389.32896 0 1186316 -389.32896 -389.32896 8.3357105e-05 0.00013236166 7.7125362e-05 4.0584289e-05 -389.32896 0 Loop time of 0.931538 on 1 procs for 609 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 = -389.322777793 -389.328959965 -389.328959965 Force two-norm initial, final = 0.790251 1.94281e-07 Force max component initial, final = 0.72784 1.57184e-07 Final line search alpha, max atom move = 1 1.57184e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7261 | 0.7261 | 0.7261 | 0.0 | 77.95 Neigh | 0.072164 | 0.072164 | 0.072164 | 0.0 | 7.75 Comm | 0.033006 | 0.033006 | 0.033006 | 0.0 | 3.54 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.09948 | | | 10.68 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: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186316 -389.41695 -389.41695 -203.83344 -58.888815 -86.376282 -466.23523 -389.41695 0 1186400 -389.42113 -389.42113 5.5487934 8.2007574 3.4153344 5.0302884 -389.42113 0 1186500 -389.42117 -389.42117 -0.034664407 -0.0031222035 -0.062380554 -0.038490465 -389.42117 0 1186600 -389.42117 -389.42117 0.14426241 0.16893222 0.080752236 0.18310277 -389.42117 0 1186700 -389.42117 -389.42117 0.003584471 0.0031560623 0.0040766348 0.0035207159 -389.42117 0 1186800 -389.42117 -389.42117 1.4045248e-07 -5.956802e-06 -2.9831761e-06 9.3613356e-06 -389.42117 0 1186900 -389.42117 -389.42117 5.1459122e-09 1.8039673e-08 -1.6472384e-09 -9.5469749e-10 -389.42117 0 1187000 -389.42117 -389.42117 6.3291157e-09 4.6000893e-09 1.6312998e-08 -1.9257403e-09 -389.42117 0 1187005 -389.42117 -389.42117 -4.5544758e-09 -9.3886978e-09 -5.6903517e-09 1.415622e-09 -389.42117 0 Loop time of 0.92985 on 1 procs for 689 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 = -389.416946423 -389.421168783 -389.421168783 Force two-norm initial, final = 0.609902 1.42182e-11 Force max component initial, final = 0.553786 1.11461e-11 Final line search alpha, max atom move = 1 1.11461e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77295 | 0.77295 | 0.77295 | 0.0 | 83.13 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 3.66 Comm | 0.027483 | 0.027483 | 0.027483 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.08 Other | | 0.09452 | | | 10.17 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: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 58 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 : 1187005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187005 -389.48795 -389.48795 -132.46441 -15.876651 -104.10575 -277.41083 -389.48795 0 1187100 -389.49 -389.49 3.1909717 3.5177865 1.852406 4.2027225 -389.49 0 1187200 -389.49002 -389.49002 0.066313567 -0.029907784 0.15408191 0.074766573 -389.49002 0 1187300 -389.49002 -389.49002 0.12338859 0.18281014 -0.12331495 0.31067059 -389.49002 0 1187400 -389.49002 -389.49002 0.0044118681 0.018876679 -0.0139517 0.0083106256 -389.49002 0 1187500 -389.49002 -389.49002 0.0020588342 0.0024272393 0.0018834996 0.0018657636 -389.49002 0 1187600 -389.49002 -389.49002 8.8372011e-05 -0.00014565749 0.00022717241 0.00018360112 -389.49002 0 1187617 -389.49002 -389.49002 -1.4267202e-05 -1.3444582e-06 -3.1892422e-05 -9.5647256e-06 -389.49002 0 Loop time of 0.939282 on 1 procs for 612 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48794766 -389.490016883 -389.490016883 Force two-norm initial, final = 0.387561 4.83969e-08 Force max component initial, final = 0.329391 3.78634e-08 Final line search alpha, max atom move = 1 3.78634e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69342 | 0.69342 | 0.69342 | 0.0 | 73.82 Neigh | 0.057421 | 0.057421 | 0.057421 | 0.0 | 6.11 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 3.42 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.1555 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1187617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187617 -389.52808 -389.52808 -63.485292 61.513668 -37.040012 -214.92953 -389.52808 0 1187700 -389.52872 -389.52872 -3.6551769 -1.8144355 -4.9847824 -4.1663127 -389.52872 0 1187800 -389.52873 -389.52873 1.5896272 1.5613371 0.90762329 2.2999211 -389.52873 0 1187900 -389.52873 -389.52873 0.46013187 0.51914999 0.55451068 0.30673493 -389.52873 0 1188000 -389.52873 -389.52873 0.027759195 0.043427455 -0.24492391 0.28477404 -389.52873 0 1188042 -389.52873 -389.52873 0.052737653 0.04976927 0.06969003 0.038753659 -389.52873 0 Loop time of 0.572611 on 1 procs for 425 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 = -389.528076472 -389.528729651 -389.528729651 Force two-norm initial, final = 0.280845 0.000119513 Force max component initial, final = 0.255146 8.27256e-05 Final line search alpha, max atom move = 1 8.27256e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45642 | 0.45642 | 0.45642 | 0.0 | 79.71 Neigh | 0.056118 | 0.056118 | 0.056118 | 0.0 | 9.80 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.21 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.07 Other | | 0.04122 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1188042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188042 -389.53272 -389.53272 53.789787 86.402622 31.034083 43.932657 -389.53272 0 1188100 -389.5328 -389.5328 0.73283309 1.0540634 1.3792629 -0.23482705 -389.5328 0 1188200 -389.5328 -389.5328 0.73974051 0.4130285 0.64001276 1.1661803 -389.5328 0 1188300 -389.5328 -389.5328 0.23762614 0.15091667 0.21376057 0.34820117 -389.5328 0 1188400 -389.5328 -389.5328 -0.030792717 -0.041635973 -0.039543516 -0.011198663 -389.5328 0 1188500 -389.5328 -389.5328 0.0024275609 0.0030855592 0.0017706808 0.0024264427 -389.5328 0 1188600 -389.5328 -389.5328 0.00037140421 0.00043306994 0.00034307584 0.00033806685 -389.5328 0 1188657 -389.5328 -389.5328 -6.5018553e-06 -6.6003198e-06 -5.5459771e-06 -7.359269e-06 -389.5328 0 Loop time of 0.779914 on 1 procs for 615 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532716195 -389.532804157 -389.532804157 Force two-norm initial, final = 0.126214 2.0179e-08 Force max component initial, final = 0.10256 8.73603e-09 Final line search alpha, max atom move = 1 8.73603e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69234 | 0.69234 | 0.69234 | 0.0 | 88.77 Neigh | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.30 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 3.59 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.05657 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188657 -389.50626 -389.50626 76.466044 45.209937 49.766838 134.42136 -389.50626 0 1188700 -389.50689 -389.50689 3.2600701 1.806435 5.2658737 2.7079017 -389.50689 0 1188800 -389.5069 -389.5069 -0.20491589 0.56799365 -0.84819225 -0.33454908 -389.5069 0 1188900 -389.5069 -389.5069 0.0026863848 0.02826352 0.017986669 -0.038191035 -389.5069 0 1189000 -389.5069 -389.5069 -0.0097327128 -0.025012118 0.028530148 -0.032716168 -389.5069 0 1189100 -389.5069 -389.5069 -4.1850915e-05 0.00072983182 -0.0019072873 0.0010519028 -389.5069 0 1189200 -389.5069 -389.5069 -2.2196228e-07 -3.3706622e-06 3.8458069e-06 -1.1410315e-06 -389.5069 0 1189297 -389.5069 -389.5069 2.5849688e-06 1.8667241e-06 1.5081764e-06 4.3800059e-06 -389.5069 0 Loop time of 0.797419 on 1 procs for 640 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 = -389.506259606 -389.506897814 -389.506897814 Force two-norm initial, final = 0.203783 5.93501e-09 Force max component initial, final = 0.159569 5.1994e-09 Final line search alpha, max atom move = 1 5.1994e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66309 | 0.66309 | 0.66309 | 0.0 | 83.15 Neigh | 0.028119 | 0.028119 | 0.028119 | 0.0 | 3.53 Comm | 0.030798 | 0.030798 | 0.030798 | 0.0 | 3.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.07458 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1189297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189297 -389.45762 -389.45762 105.12583 10.857613 72.331736 232.18815 -389.45762 0 1189300 -389.4578 -389.4578 282.0217 262.61766 266.21554 317.2319 -389.4578 0 1189400 -389.4589 -389.4589 0.15662142 0.17608857 -0.97513228 1.268908 -389.4589 0 1189500 -389.45891 -389.45891 -0.0019553887 -0.074233418 0.036119006 0.032248246 -389.45891 0 1189600 -389.45891 -389.45891 -0.034297426 -0.081017637 -0.083168892 0.06129425 -389.45891 0 1189700 -389.45891 -389.45891 0.0011851987 0.0010647712 0.00099336418 0.0014974609 -389.45891 0 1189800 -389.45891 -389.45891 -1.6137105e-09 5.3124128e-08 -1.3368938e-07 7.5724119e-08 -389.45891 0 1189831 -389.45891 -389.45891 1.8073934e-08 2.9947782e-08 1.7491527e-08 6.7824947e-09 -389.45891 0 Loop time of 0.341029 on 1 procs for 534 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 = -389.457619625 -389.458905299 -389.458905299 Force two-norm initial, final = 0.32029 5.43359e-11 Force max component initial, final = 0.275656 3.55624e-11 Final line search alpha, max atom move = 1 3.55624e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2749 | 0.2749 | 0.2749 | 0.0 | 80.61 Neigh | 0.019931 | 0.019931 | 0.019931 | 0.0 | 5.84 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 3.49 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.14 Other | | 0.0337 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1189831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189831 -389.39546 -389.39546 134.5541 -22.449778 91.185827 334.92624 -389.39546 0 1189900 -389.39734 -389.39734 10.605502 17.240783 -1.730964 16.306688 -389.39734 0 1190000 -389.39735 -389.39735 -3.257136 -3.1781275 -1.8258554 -4.767425 -389.39735 0 1190100 -389.39735 -389.39735 -0.97221947 -1.1964975 -1.370514 -0.34964693 -389.39735 0 1190200 -389.39736 -389.39736 -0.4329332 -0.43796254 -0.77032942 -0.090507635 -389.39736 0 1190300 -389.39736 -389.39736 0.050497961 0.059764838 0.040564075 0.051164969 -389.39736 0 1190400 -389.39736 -389.39736 0.030384072 -0.036087945 0.073733795 0.053506364 -389.39736 0 1190500 -389.39736 -389.39736 0.011629987 -0.01086369 0.028104174 0.017649478 -389.39736 0 1190600 -389.39736 -389.39736 2.290303e-05 9.0811313e-06 3.438334e-05 2.5244619e-05 -389.39736 0 1190700 -389.39736 -389.39736 4.1275819e-07 8.1011501e-06 -7.5605001e-06 6.9762461e-07 -389.39736 0 1190800 -389.39736 -389.39736 -2.6372504e-08 -3.772313e-08 -6.1021207e-10 -4.078417e-08 -389.39736 0 1190900 -389.39736 -389.39736 -1.7167132e-10 -2.0839963e-09 -1.9255451e-09 3.4945275e-09 -389.39736 0 1190903 -389.39736 -389.39736 -5.0293451e-09 -4.5716695e-09 -6.8819348e-09 -3.634431e-09 -389.39736 0 Loop time of 1.46779 on 1 procs for 1072 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 = -389.39546109 -389.397356306 -389.397356306 Force two-norm initial, final = 0.443389 1.08158e-11 Force max component initial, final = 0.397686 8.17297e-12 Final line search alpha, max atom move = 1 8.17297e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 84.67 Neigh | 0.018011 | 0.018011 | 0.018011 | 0.0 | 1.23 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 1.72 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.08 Other | | 0.1804 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1190903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190903 -389.32914 -389.32914 128.58007 -52.830885 77.242561 361.32854 -389.32914 0 1191000 -389.33106 -389.33106 -2.5193552 4.7728169 -10.76346 -1.5674226 -389.33106 0 1191100 -389.33107 -389.33107 0.095555374 1.2972173 -1.7853961 0.77484496 -389.33107 0 1191200 -389.33107 -389.33107 0.24064152 0.12808231 0.46586303 0.12797922 -389.33107 0 1191300 -389.33107 -389.33107 -2.8244514e-05 -0.00082841972 -0.0037859954 0.0045296815 -389.33107 0 1191400 -389.33107 -389.33107 0.00050632819 -0.0045219539 0.0027617737 0.0032791648 -389.33107 0 1191500 -389.33107 -389.33107 -0.00077448046 -0.0011997653 -0.00072118075 -0.0004024953 -389.33107 0 1191531 -389.33107 -389.33107 -1.9649057e-06 -3.8691033e-06 8.6372501e-06 -1.0662864e-05 -389.33107 0 Loop time of 0.846933 on 1 procs for 628 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 = -389.32913931 -389.331068861 -389.331068861 Force two-norm initial, final = 0.471046 4.06409e-08 Force max component initial, final = 0.42912 1.52948e-08 Final line search alpha, max atom move = 1 1.52948e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68677 | 0.68677 | 0.68677 | 0.0 | 81.09 Neigh | 0.058324 | 0.058324 | 0.058324 | 0.0 | 6.89 Comm | 0.030694 | 0.030694 | 0.030694 | 0.0 | 3.62 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.07045 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191531 -389.26566 -389.26566 105.23903 -72.108704 58.543379 329.2824 -389.26566 0 1191600 -389.26714 -389.26714 -3.8898377 24.920498 -14.656282 -21.933729 -389.26714 0 1191700 -389.26717 -389.26717 0.25356297 -0.077017517 0.77239814 0.065308292 -389.26717 0 1191800 -389.26717 -389.26717 0.18523296 0.13442847 0.30802279 0.11324763 -389.26717 0 1191900 -389.26717 -389.26717 0.0028567884 0.0058952422 0.0062438336 -0.0035687105 -389.26717 0 1191969 -389.26717 -389.26717 -0.0053688295 -0.014907074 0.00063781616 -0.0018372308 -389.26717 0 Loop time of 0.584389 on 1 procs for 438 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 = -389.265658609 -389.267169485 -389.267169485 Force two-norm initial, final = 0.429487 2.64346e-05 Force max component initial, final = 0.391138 1.77124e-05 Final line search alpha, max atom move = 1 1.77124e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4632 | 0.4632 | 0.4632 | 0.0 | 79.26 Neigh | 0.036953 | 0.036953 | 0.036953 | 0.0 | 6.32 Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 1.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.016564 | 0.016564 | 0.016564 | 0.0 | 2.83 Other | | 0.05728 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1191969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191969 -389.21036 -389.21036 104.8322 -33.78189 53.740645 294.53783 -389.21036 0 1192000 -389.21141 -389.21141 8.3202483 10.847235 5.7182481 8.3952615 -389.21141 0 1192100 -389.2115 -389.2115 -0.37019216 -0.42360427 0.52856596 -1.2155382 -389.2115 0 1192200 -389.2115 -389.2115 0.11554637 -0.036911143 -0.26322516 0.6467754 -389.2115 0 1192300 -389.2115 -389.2115 0.075162049 -0.010939896 0.089463408 0.14696264 -389.2115 0 1192400 -389.2115 -389.2115 0.00020139725 0.00028030388 8.3515397e-05 0.00024037248 -389.2115 0 1192500 -389.2115 -389.2115 7.3864798e-05 3.3212882e-05 5.1787904e-05 0.00013659361 -389.2115 0 1192600 -389.2115 -389.2115 2.6377924e-08 1.7546756e-07 -4.9488633e-08 -4.6845151e-08 -389.2115 0 1192674 -389.2115 -389.2115 -6.3848348e-08 -6.901238e-08 -4.8594919e-08 -7.3937746e-08 -389.2115 0 Loop time of 0.579765 on 1 procs for 705 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 = -389.210359005 -389.211499469 -389.211499469 Force two-norm initial, final = 0.377107 1.45829e-10 Force max component initial, final = 0.349926 8.78326e-11 Final line search alpha, max atom move = 1 8.78326e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43838 | 0.43838 | 0.43838 | 0.0 | 75.61 Neigh | 0.063544 | 0.063544 | 0.063544 | 0.0 | 10.96 Comm | 0.028516 | 0.028516 | 0.028516 | 0.0 | 4.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.11 Other | | 0.04857 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 60 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 : 1192674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192674 -389.16747 -389.16747 117.02083 38.424365 40.734014 271.9041 -389.16747 0 1192700 -389.16826 -389.16826 -23.340571 -52.955726 -46.055858 28.98987 -389.16826 0 1192800 -389.16835 -389.16835 -0.84786988 5.1907581 -3.1325259 -4.6018419 -389.16835 0 1192900 -389.16835 -389.16835 0.39989485 0.85739178 -1.0151347 1.3574275 -389.16835 0 1193000 -389.16835 -389.16835 0.1223707 0.14179244 0.097274515 0.12804514 -389.16835 0 1193064 -389.16835 -389.16835 -0.0025143457 0.033606506 -0.044216 0.0030664568 -389.16835 0 Loop time of 0.277013 on 1 procs for 390 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 = -389.167472771 -389.168348896 -389.168348896 Force two-norm initial, final = 0.345322 8.30087e-05 Force max component initial, final = 0.32309 5.25532e-05 Final line search alpha, max atom move = 1 5.25532e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2093 | 0.2093 | 0.2093 | 0.0 | 75.56 Neigh | 0.016261 | 0.016261 | 0.016261 | 0.0 | 5.87 Comm | 0.0091999 | 0.0091999 | 0.0091999 | 0.0 | 3.32 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.14 Other | | 0.0418 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1193064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193064 -389.13529 -389.13529 65.921634 -19.072302 6.7414481 210.09576 -389.13529 0 1193100 -389.13573 -389.13573 -10.85287 -16.293194 -7.5667943 -8.6986226 -389.13573 0 1193200 -389.13577 -389.13577 -0.64693629 -0.55763517 -1.3312403 -0.051933411 -389.13577 0 1193300 -389.13577 -389.13577 -0.59437756 0.2771818 -1.3223077 -0.73800676 -389.13577 0 1193400 -389.13577 -389.13577 -0.18810786 -0.42031882 -0.096631168 -0.04737359 -389.13577 0 1193500 -389.13577 -389.13577 0.019265885 0.015647631 0.01963456 0.022515464 -389.13577 0 1193591 -389.13577 -389.13577 2.916705e-05 1.5778702e-05 9.6348192e-05 -2.4625743e-05 -389.13577 0 Loop time of 0.717453 on 1 procs for 527 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 = -389.135287681 -389.135770087 -389.135770087 Force two-norm initial, final = 0.261139 4.73225e-07 Force max component initial, final = 0.249689 1.24857e-07 Final line search alpha, max atom move = 1 1.24857e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55696 | 0.55696 | 0.55696 | 0.0 | 77.63 Neigh | 0.03022 | 0.03022 | 0.03022 | 0.0 | 4.21 Comm | 0.036978 | 0.036978 | 0.036978 | 0.0 | 5.15 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.09268 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 54 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 : 1193591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193591 -389.11395 -389.11395 128.08932 148.80663 16.970716 218.49063 -389.11395 0 1193600 -389.11422 -389.11422 1.5515585 -3.0118385 22.971862 -15.305348 -389.11422 0 1193700 -389.1144 -389.1144 -0.40389685 -0.8630548 1.0984815 -1.4471173 -389.1144 0 1193800 -389.1144 -389.1144 -0.012486889 0.020973901 -0.081692494 0.023257927 -389.1144 0 1193900 -389.1144 -389.1144 -0.082906249 0.006228099 -0.39731137 0.14236453 -389.1144 0 1194000 -389.1144 -389.1144 0.0030396532 0.0026405656 0.0065247043 -4.6310167e-05 -389.1144 0 1194100 -389.1144 -389.1144 -0.00046773476 0.0023798094 -0.0015793201 -0.0022036936 -389.1144 0 1194200 -389.1144 -389.1144 -1.2914075e-06 -1.0366393e-05 2.3004483e-06 4.1917223e-06 -389.1144 0 1194300 -389.1144 -389.1144 -1.2724799e-06 1.3136783e-06 -2.8212309e-06 -2.3098872e-06 -389.1144 0 1194400 -389.1144 -389.1144 1.043139e-08 5.0278204e-09 2.3476871e-08 2.7894798e-09 -389.1144 0 1194500 -389.1144 -389.1144 -1.6882345e-09 6.3339801e-10 -4.6986568e-09 -9.9944471e-10 -389.1144 0 1194574 -389.1144 -389.1144 3.9569165e-09 1.2836066e-08 -1.5789861e-10 -8.0741801e-10 -389.1144 0 Loop time of 1.02976 on 1 procs for 983 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 = -389.11394616 -389.114399714 -389.114399714 Force two-norm initial, final = 0.321072 1.56936e-11 Force max component initial, final = 0.259694 1.52572e-11 Final line search alpha, max atom move = 1 1.52572e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87271 | 0.87271 | 0.87271 | 0.0 | 84.75 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 2.38 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 2.04 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.1104 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 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 : 1194574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194574 -389.10475 -389.10475 74.380013 61.249774 6.8425383 155.04773 -389.10475 0 1194600 -389.10487 -389.10487 17.406323 1.0988959 36.734897 14.385176 -389.10487 0 1194700 -389.10491 -389.10491 -0.016730033 -0.60589165 0.26923111 0.28647045 -389.10491 0 1194800 -389.10491 -389.10491 -0.47338609 -0.44281078 -0.48095356 -0.49639394 -389.10491 0 1194900 -389.10491 -389.10491 -0.0098597606 -0.069966166 0.07062854 -0.030241656 -389.10491 0 1195000 -389.10491 -389.10491 -0.0023383551 0.010554555 -0.011415675 -0.0061539446 -389.10491 0 1195042 -389.10491 -389.10491 -0.0018622353 -0.016674916 0.015323945 -0.0042357349 -389.10491 0 Loop time of 0.465273 on 1 procs for 468 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 = -389.104751285 -389.104907973 -389.104907973 Force two-norm initial, final = 0.200227 2.89375e-05 Force max component initial, final = 0.184322 1.98246e-05 Final line search alpha, max atom move = 1 1.98246e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36183 | 0.36183 | 0.36183 | 0.0 | 77.77 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 2.81 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 5.63 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.06364 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195042 -389.10433 -389.10433 -23.632473 -122.69035 -17.19329 68.986222 -389.10433 0 1195100 -389.10439 -389.10439 0.68490843 0.74596294 -0.4457515 1.7545138 -389.10439 0 1195200 -389.1044 -389.1044 0.42133983 1.1914236 -0.1291856 0.20178151 -389.1044 0 1195300 -389.1044 -389.1044 0.71950571 0.72738645 0.52618714 0.90494355 -389.1044 0 1195400 -389.1044 -389.1044 -0.36188848 -0.28869679 -0.32927548 -0.46769316 -389.1044 0 1195500 -389.1044 -389.1044 0.0030155478 0.0041832274 -8.975096e-05 0.004953167 -389.1044 0 1195600 -389.1044 -389.1044 0.00077081392 0.0011203722 0.00054324877 0.00064882083 -389.1044 0 1195700 -389.1044 -389.1044 -3.3518818e-06 4.0834417e-05 -0.00010372775 5.2837692e-05 -389.1044 0 1195800 -389.1044 -389.1044 -5.5675649e-06 -5.2065229e-06 -5.6720061e-06 -5.8241657e-06 -389.1044 0 1195883 -389.1044 -389.1044 2.1404547e-08 1.3215961e-08 5.5010842e-08 -4.0131619e-09 -389.1044 0 Loop time of 0.71547 on 1 procs for 841 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 = -389.104332201 -389.104396481 -389.104396481 Force two-norm initial, final = 0.170338 6.94884e-11 Force max component initial, final = 0.145872 6.54031e-11 Final line search alpha, max atom move = 1 6.54031e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59173 | 0.59173 | 0.59173 | 0.0 | 82.71 Neigh | 0.0065062 | 0.0065062 | 0.0065062 | 0.0 | 0.91 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 4.24 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.11 Other | | 0.08597 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1195883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195883 -389.11624 -389.11624 -10.068372 -78.216917 -6.2591809 54.270983 -389.11624 0 1195900 -389.11636 -389.11636 -3.059168 -0.48337968 -3.0563543 -5.6377701 -389.11636 0 1196000 -389.11636 -389.11636 0.15575714 -0.16655124 0.52294436 0.11087831 -389.11636 0 1196100 -389.11636 -389.11636 0.13569266 0.072786407 0.14873629 0.18555528 -389.11636 0 1196200 -389.11636 -389.11636 0.01802526 0.038484503 -0.0075495137 0.02314079 -389.11636 0 1196300 -389.11636 -389.11636 0.015200036 0.014238154 0.017358376 0.014003578 -389.11636 0 1196400 -389.11636 -389.11636 0.00016152388 -0.0029381065 -0.0021491037 0.0055717819 -389.11636 0 1196500 -389.11636 -389.11636 -0.00017336858 -0.00023771288 -0.00018447903 -9.7913825e-05 -389.11636 0 1196600 -389.11636 -389.11636 -1.1288913e-07 3.7264595e-06 2.3958043e-06 -6.4609312e-06 -389.11636 0 1196700 -389.11636 -389.11636 5.9161717e-07 6.2152316e-07 6.5384091e-07 4.9948745e-07 -389.11636 0 1196773 -389.11636 -389.11636 5.6166163e-09 6.4657966e-09 5.8778587e-09 4.5061937e-09 -389.11636 0 Loop time of 1.08395 on 1 procs for 890 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 = -389.116242235 -389.116364871 -389.116364871 Force two-norm initial, final = 0.121726 1.28406e-11 Force max component initial, final = 0.0929935 7.6882e-12 Final line search alpha, max atom move = 1 7.6882e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90405 | 0.90405 | 0.90405 | 0.0 | 83.40 Neigh | 0.030204 | 0.030204 | 0.030204 | 0.0 | 2.79 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 1.66 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.1307 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1196773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196773 -389.13887 -389.13887 50.306395 71.725599 5.4000449 73.793542 -389.13887 0 1196800 -389.13902 -389.13902 6.8586663 9.9768135 7.3912513 3.2079342 -389.13902 0 1196900 -389.13903 -389.13903 -0.059196804 -0.23512329 -0.033507337 0.091040217 -389.13903 0 1197000 -389.13903 -389.13903 -0.003490651 -0.00099880287 0.00050697231 -0.0099801223 -389.13903 0 1197100 -389.13903 -389.13903 -0.00085162015 -0.0013368217 -0.00096002517 -0.00025801362 -389.13903 0 1197200 -389.13903 -389.13903 4.2249303e-06 2.6115558e-06 3.3333416e-06 6.7298934e-06 -389.13903 0 1197300 -389.13903 -389.13903 3.3726111e-08 4.7770748e-08 2.2983673e-08 3.0423911e-08 -389.13903 0 1197384 -389.13903 -389.13903 8.6424704e-10 9.4790457e-10 5.6217816e-10 1.0826584e-09 -389.13903 0 Loop time of 0.489278 on 1 procs for 611 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 = -389.138871755 -389.139027879 -389.139027879 Force two-norm initial, final = 0.132426 3.01254e-12 Force max component initial, final = 0.0877339 1.28717e-12 Final line search alpha, max atom move = 1 1.28717e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 84.25 Neigh | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 1.50 Comm | 0.013518 | 0.013518 | 0.013518 | 0.0 | 2.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.13 Other | | 0.05545 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1197384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197384 -389.17347 -389.17347 -24.135089 -36.419336 -29.137738 -6.8481944 -389.17347 0 1197400 -389.17381 -389.17381 2.3320391 3.5452708 2.2947098 1.1561367 -389.17381 0 1197500 -389.17381 -389.17381 0.012551814 0.017272332 0.0055625874 0.014820524 -389.17381 0 1197600 -389.17381 -389.17381 0.00081736446 0.0034234438 -0.0035203053 0.0025489548 -389.17381 0 1197700 -389.17381 -389.17381 0.00024818612 0.00081882776 -0.00042649265 0.00035222326 -389.17381 0 1197800 -389.17381 -389.17381 3.5745716e-06 3.8112196e-05 -0.00014894257 0.00012155409 -389.17381 0 1197900 -389.17381 -389.17381 -1.745153e-08 4.0381151e-08 -1.2888741e-07 3.6151665e-08 -389.17381 0 1197919 -389.17381 -389.17381 2.463668e-08 1.1151617e-07 -1.1002995e-08 -2.6603138e-08 -389.17381 0 Loop time of 0.390317 on 1 procs for 535 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 = -389.173465419 -389.173806447 -389.173806447 Force two-norm initial, final = 0.0943742 1.39718e-10 Force max component initial, final = 0.0433022 1.32596e-10 Final line search alpha, max atom move = 1 1.32596e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32833 | 0.32833 | 0.32833 | 0.0 | 84.12 Neigh | 0.0027173 | 0.0027173 | 0.0027173 | 0.0 | 0.70 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 2.70 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.04813 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1197919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197919 -389.21846 -389.21846 -90.441793 -6.0365873 -55.212931 -210.07586 -389.21846 0 1198000 -389.21928 -389.21928 -0.70314017 -0.64406667 -1.0929918 -0.37236202 -389.21928 0 1198100 -389.21929 -389.21929 -1.8060644 -1.4299257 -1.8963606 -2.0919069 -389.21929 0 1198200 -389.21929 -389.21929 -0.23890853 -0.19332082 -0.25597789 -0.26742688 -389.21929 0 1198300 -389.21929 -389.21929 -7.2587291e-05 0.00018514385 0.00019318841 -0.00059609413 -389.21929 0 1198364 -389.21929 -389.21929 -6.684546e-07 -1.8007109e-05 1.2052211e-05 3.9495345e-06 -389.21929 0 Loop time of 0.606272 on 1 procs for 445 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 = -389.218463618 -389.219287257 -389.219287257 Force two-norm initial, final = 0.276994 6.84535e-08 Force max component initial, final = 0.249769 2.14062e-08 Final line search alpha, max atom move = 1 2.14062e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44538 | 0.44538 | 0.44538 | 0.0 | 73.46 Neigh | 0.061169 | 0.061169 | 0.061169 | 0.0 | 10.09 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 3.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.07 Other | | 0.0758 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1198364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198364 -389.26871 -389.26871 -91.999238 9.5420035 -62.690522 -222.84919 -389.26871 0 1198400 -389.26972 -389.26972 32.481602 14.018756 41.61734 41.80871 -389.26972 0 1198500 -389.26975 -389.26975 -1.2062228 1.0317427 -1.8919289 -2.7584821 -389.26975 0 1198600 -389.26975 -389.26975 0.022130408 -0.27152063 0.71751735 -0.37960549 -389.26975 0 1198700 -389.26975 -389.26975 -0.072123338 -0.083392248 -0.04012049 -0.092857275 -389.26975 0 1198800 -389.26975 -389.26975 0.0033189093 0.0047745281 0.0008181597 0.0043640401 -389.26975 0 1198900 -389.26975 -389.26975 2.2731221e-05 4.2845513e-05 2.0459874e-05 4.8882754e-06 -389.26975 0 1199000 -389.26975 -389.26975 -2.1300193e-08 1.6208506e-08 1.0723823e-06 -1.1524914e-06 -389.26975 0 1199100 -389.26975 -389.26975 6.6064035e-09 5.0341246e-08 3.1978011e-09 -3.3719837e-08 -389.26975 0 1199134 -389.26975 -389.26975 2.7154055e-07 2.3206842e-07 3.3773201e-07 2.4482123e-07 -389.26975 0 Loop time of 0.651086 on 1 procs for 770 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268712286 -389.26975262 -389.26975262 Force two-norm initial, final = 0.297558 5.69788e-10 Force max component initial, final = 0.264921 4.0144e-10 Final line search alpha, max atom move = 1 4.0144e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5303 | 0.5303 | 0.5303 | 0.0 | 81.45 Neigh | 0.011792 | 0.011792 | 0.011792 | 0.0 | 1.81 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 3.11 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.13 Other | | 0.08778 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1199134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199134 -389.31929 -389.31929 -195.60809 -74.648805 -78.147046 -434.02843 -389.31929 0 1199200 -389.32174 -389.32174 19.806338 45.779977 16.560541 -2.9215047 -389.32174 0 1199300 -389.3218 -389.3218 -1.5640777 -3.6726477 1.1202643 -2.1398496 -389.3218 0 1199400 -389.3218 -389.3218 -0.89995974 0.53967395 -3.6482177 0.40866457 -389.3218 0 1199500 -389.3218 -389.3218 0.30207828 0.28775576 0.27795119 0.34052789 -389.3218 0 1199600 -389.3218 -389.3218 -0.041214034 0.031976079 -0.07876824 -0.076849942 -389.3218 0 1199700 -389.3218 -389.3218 -0.0036428268 0.017648768 -0.044021562 0.015444314 -389.3218 0 1199800 -389.3218 -389.3218 0.10495619 0.084365363 0.13071386 0.099789347 -389.3218 0 1199900 -389.3218 -389.3218 -0.0067371909 -0.0025186764 -0.023787388 0.0060944921 -389.3218 0 1200000 -389.3218 -389.3218 -2.1486531e-06 -4.5715233e-05 -2.9566664e-05 6.8835938e-05 -389.3218 0 1200100 -389.3218 -389.3218 -0.0001125358 -6.8516788e-05 -0.00027550657 6.4159428e-06 -389.3218 0 1200200 -389.3218 -389.3218 -8.0990563e-08 1.6265224e-06 1.0570425e-06 -2.9265366e-06 -389.3218 0 1200207 -389.3218 -389.3218 3.3179291e-07 4.3151128e-06 5.0135133e-06 -8.3332473e-06 -389.3218 0 Loop time of 0.916842 on 1 procs for 1073 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 = -389.319294058 -389.32180086 -389.32180086 Force two-norm initial, final = 0.549501 1.27258e-08 Force max component initial, final = 0.515899 9.90663e-09 Final line search alpha, max atom move = 1 9.90663e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75282 | 0.75282 | 0.75282 | 0.0 | 82.11 Neigh | 0.034079 | 0.034079 | 0.034079 | 0.0 | 3.72 Comm | 0.031126 | 0.031126 | 0.031126 | 0.0 | 3.39 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.03 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.13 Other | | 0.09736 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1200207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200207 -389.37058 -389.37058 -192.90059 -75.020683 -81.483745 -422.19735 -389.37058 0 1200300 -389.37287 -389.37287 -1.650192 -1.3082824 -1.2694061 -2.3728875 -389.37287 0 1200400 -389.37288 -389.37288 -1.4161718 -1.6493837 -1.3730031 -1.2261285 -389.37288 0 1200500 -389.37288 -389.37288 -0.039145128 -0.046010383 -0.023878999 -0.047546003 -389.37288 0 1200600 -389.37288 -389.37288 -0.077571113 -0.23302294 -0.081187231 0.081496832 -389.37288 0 1200700 -389.37288 -389.37288 -0.1297498 -0.031953917 -0.2368778 -0.12041768 -389.37288 0 1200800 -389.37288 -389.37288 -0.029136827 0.012699599 -0.027104131 -0.073005948 -389.37288 0 1200900 -389.37288 -389.37288 -0.062663929 -0.095180258 -0.036967572 -0.055843956 -389.37288 0 1201000 -389.37288 -389.37288 0.00041204883 0.00070637773 -0.0044241183 0.0049538871 -389.37288 0 1201100 -389.37288 -389.37288 1.7609749e-05 -3.5637032e-05 4.3224616e-05 4.5241663e-05 -389.37288 0 1201174 -389.37288 -389.37288 8.8238915e-07 9.022651e-07 1.1859566e-06 5.5894578e-07 -389.37288 0 Loop time of 0.853903 on 1 procs for 967 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37057667 -389.372876993 -389.372876993 Force two-norm initial, final = 0.536629 2.73985e-09 Force max component initial, final = 0.50166 1.40863e-09 Final line search alpha, max atom move = 1 1.40863e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70556 | 0.70556 | 0.70556 | 0.0 | 82.63 Neigh | 0.036081 | 0.036081 | 0.036081 | 0.0 | 4.23 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 3.16 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.12 Other | | 0.084 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1201174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201174 -389.412 -389.412 -128.71579 -57.566211 -64.206951 -264.37421 -389.412 0 1201200 -389.41305 -389.41305 -1.6359236 11.090742 6.9042704 -22.902783 -389.41305 0 1201300 -389.41315 -389.41315 0.20844655 -0.28913645 2.2937351 -1.379259 -389.41315 0 1201400 -389.41315 -389.41315 -0.63988927 -0.75685296 -0.10414745 -1.0586674 -389.41315 0 1201500 -389.41315 -389.41315 -0.68413463 -0.63793337 -1.309665 -0.10480553 -389.41315 0 1201600 -389.41315 -389.41315 0.037041628 0.010537038 0.036856511 0.063731336 -389.41315 0 1201700 -389.41315 -389.41315 -0.015668725 -0.014484988 -0.017760085 -0.014761103 -389.41315 0 1201800 -389.41315 -389.41315 1.7385853e-07 -4.325978e-05 4.1541618e-08 4.3739814e-05 -389.41315 0 1201900 -389.41315 -389.41315 -1.7594751e-08 -5.3871979e-09 -6.6588418e-09 -4.0738214e-08 -389.41315 0 1202000 -389.41315 -389.41315 8.8634778e-10 1.2838071e-09 1.8985148e-09 -5.2327852e-10 -389.41315 0 1202100 -389.41315 -389.41315 -8.6766406e-10 -1.6023593e-09 -1.5782258e-09 5.7759291e-10 -389.41315 0 1202111 -389.41315 -389.41315 -9.4712739e-09 -9.942359e-09 -1.0574433e-08 -7.89703e-09 -389.41315 0 Loop time of 0.709602 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411995051 -389.413150872 -389.413150872 Force two-norm initial, final = 0.346995 2.01706e-11 Force max component initial, final = 0.314034 1.2558e-11 Final line search alpha, max atom move = 1 1.2558e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57701 | 0.57701 | 0.57701 | 0.0 | 81.32 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 3.33 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.58 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.15 Other | | 0.08233 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1202111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202111 -389.43348 -389.43348 -38.918351 -40.661247 -19.765714 -56.328093 -389.43348 0 1202200 -389.43374 -389.43374 -1.1355653 1.3786935 -3.3969974 -1.3883921 -389.43374 0 1202300 -389.43374 -389.43374 -0.082728822 -0.043850389 -0.12837023 -0.075965844 -389.43374 0 1202400 -389.43374 -389.43374 -0.16043166 0.042071733 -0.37414848 -0.14921822 -389.43374 0 1202500 -389.43374 -389.43374 -0.0057094992 -0.0055994185 -0.0074704846 -0.0040585944 -389.43374 0 1202600 -389.43374 -389.43374 -1.1128037e-05 2.974461e-05 -3.1438878e-05 -3.1689842e-05 -389.43374 0 1202700 -389.43374 -389.43374 -2.6468609e-06 -2.3612818e-06 -2.2010251e-06 -3.3782758e-06 -389.43374 0 1202800 -389.43374 -389.43374 -1.1162136e-06 -1.3098798e-06 -1.0945619e-06 -9.4419888e-07 -389.43374 0 1202862 -389.43374 -389.43374 -1.1377352e-08 -7.6406487e-09 -1.3686758e-08 -1.280465e-08 -389.43374 0 Loop time of 0.692508 on 1 procs for 751 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 = -389.43348241 -389.433739246 -389.433739246 Force two-norm initial, final = 0.101684 4.14468e-11 Force max component initial, final = 0.0668954 1.62531e-11 Final line search alpha, max atom move = 1 1.62531e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57459 | 0.57459 | 0.57459 | 0.0 | 82.97 Neigh | 0.008101 | 0.008101 | 0.008101 | 0.0 | 1.17 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 2.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.13 Other | | 0.08936 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 20 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 : 1202862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202862 -389.43105 -389.43105 -44.28658 -67.701174 3.6691446 -68.827711 -389.43105 0 1202900 -389.43107 -389.43107 -0.86738282 1.0698035 1.152074 -4.824026 -389.43107 0 1203000 -389.43108 -389.43108 -0.40885652 -0.84764704 0.20596832 -0.58489085 -389.43108 0 1203100 -389.43108 -389.43108 0.30421951 0.39922397 0.8408559 -0.32742135 -389.43108 0 1203200 -389.43108 -389.43108 0.31452978 -0.17695394 0.30511111 0.81543218 -389.43108 0 1203300 -389.43108 -389.43108 0.0029638764 0.015697051 0.02392041 -0.030725832 -389.43108 0 1203400 -389.43108 -389.43108 0.0097616965 0.021274496 0.026570225 -0.018559632 -389.43108 0 1203500 -389.43108 -389.43108 0.0041034038 0.00091055716 0.0058750915 0.0055245628 -389.43108 0 1203600 -389.43108 -389.43108 0.00051816647 0.00058885315 0.00060840806 0.0003572382 -389.43108 0 1203700 -389.43108 -389.43108 2.8526644e-07 3.0854351e-07 2.8316023e-07 2.6409558e-07 -389.43108 0 1203800 -389.43108 -389.43108 -1.0418447e-07 -2.2936547e-07 -2.2869213e-08 -6.0318717e-08 -389.43108 0 1203900 -389.43108 -389.43108 -1.567608e-08 -1.6907659e-08 9.2680777e-10 -3.1047388e-08 -389.43108 0 1203910 -389.43108 -389.43108 1.3592508e-09 1.7021332e-09 9.6337706e-11 2.2792814e-09 -389.43108 0 Loop time of 1.41069 on 1 procs for 1048 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 = -389.431048488 -389.431077944 -389.431077944 Force two-norm initial, final = 0.115085 4.58496e-12 Force max component initial, final = 0.0817334 2.70665e-12 Final line search alpha, max atom move = 1 2.70665e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 84.24 Neigh | 0.020502 | 0.020502 | 0.020502 | 0.0 | 1.45 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 1.68 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.08 Other | | 0.1767 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1203910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203910 -389.40046 -389.40046 10.937439 -18.512971 48.144503 3.1807841 -389.40046 0 1204000 -389.40091 -389.40091 0.3126615 0.053895922 0.44541281 0.43867575 -389.40091 0 1204100 -389.40091 -389.40091 0.052188 0.075717525 0.037142033 0.043704442 -389.40091 0 1204200 -389.40091 -389.40091 0.098251995 0.094941939 0.18458265 0.015231394 -389.40091 0 1204250 -389.40091 -389.40091 0.014089139 -0.00035488416 0.028081531 0.014540771 -389.40091 0 Loop time of 0.32277 on 1 procs for 340 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 = -389.400460321 -389.400914302 -389.400914302 Force two-norm initial, final = 0.108827 5.4287e-05 Force max component initial, final = 0.0571684 3.33419e-05 Final line search alpha, max atom move = 1 3.33419e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28613 | 0.28613 | 0.28613 | 0.0 | 88.65 Neigh | 0.0036523 | 0.0036523 | 0.0036523 | 0.0 | 1.13 Comm | 0.0076451 | 0.0076451 | 0.0076451 | 0.0 | 2.37 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.11 Other | | 0.02493 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1204250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204250 -389.33964 -389.33964 204.40198 154.63434 114.85713 343.71446 -389.33964 0 1204300 -389.34219 -389.34219 2.7171822 3.3269298 3.6557545 1.1688621 -389.34219 0 1204400 -389.34224 -389.34224 0.89046694 3.3405528 -1.4584575 0.78930558 -389.34224 0 1204500 -389.34225 -389.34225 0.10395626 0.14987682 0.58752695 -0.42553499 -389.34225 0 1204600 -389.34225 -389.34225 0.57874778 1.2254942 0.5316703 -0.020921162 -389.34225 0 1204700 -389.34225 -389.34225 -0.027884234 0.10143312 -0.060555834 -0.12452998 -389.34225 0 1204800 -389.34225 -389.34225 -0.0051103457 -0.027852507 0.033810643 -0.021289172 -389.34225 0 1204900 -389.34225 -389.34225 0.0082592084 0.011694443 0.0080361664 0.0050470154 -389.34225 0 1205000 -389.34225 -389.34225 7.6460305e-05 0.00020485039 4.4526938e-05 -1.9996412e-05 -389.34225 0 1205001 -389.34225 -389.34225 -0.0050111436 -0.005043315 -0.005171587 -0.0048185288 -389.34225 0 Loop time of 0.755503 on 1 procs for 751 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 = -389.339638795 -389.342245612 -389.342245612 Force two-norm initial, final = 0.509036 1.03868e-05 Force max component initial, final = 0.408143 6.14191e-06 Final line search alpha, max atom move = 1 6.14191e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62392 | 0.62392 | 0.62392 | 0.0 | 82.58 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.02 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 2.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.08904 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1205001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205001 -389.25438 -389.25438 236.46899 116.27634 57.282471 535.84815 -389.25438 0 1205100 -389.25889 -389.25889 -11.434909 -18.842162 -9.0553181 -6.4072462 -389.25889 0 1205200 -389.25891 -389.25891 -1.710713 -2.4148314 -2.7984752 0.081167685 -389.25891 0 1205300 -389.25891 -389.25891 -0.20427578 -0.21629432 -0.23028069 -0.16625233 -389.25891 0 1205328 -389.25891 -389.25891 -0.040331227 -0.080972135 -0.036658764 -0.0033627831 -389.25891 0 Loop time of 0.523995 on 1 procs for 327 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 = -389.254380252 -389.25890695 -389.25890695 Force two-norm initial, final = 0.704453 0.000151632 Force max component initial, final = 0.636454 9.62168e-05 Final line search alpha, max atom move = 1 9.62168e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36078 | 0.36078 | 0.36078 | 0.0 | 68.85 Neigh | 0.089676 | 0.089676 | 0.089676 | 0.0 | 17.11 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 4.25 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.07 Other | | 0.05089 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1205328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205328 -389.14961 -389.14961 324.59247 153.60381 101.56856 718.60502 -389.14961 0 1205400 -389.15655 -389.15655 -23.188967 -37.462148 -16.13896 -15.965792 -389.15655 0 1205500 -389.15664 -389.15664 -0.033976345 -0.74693185 1.5341596 -0.88915677 -389.15664 0 1205600 -389.15664 -389.15664 0.32331973 0.54431982 0.14234655 0.28329283 -389.15664 0 1205700 -389.15664 -389.15664 0.004367599 -0.11421462 -0.14681096 0.27412838 -389.15664 0 1205800 -389.15664 -389.15664 -0.017032876 -0.069929083 0.04507263 -0.026242174 -389.15664 0 1205900 -389.15664 -389.15664 7.705854e-05 -0.0011144041 0.0020816812 -0.00073610148 -389.15664 0 1206000 -389.15664 -389.15664 8.1179537e-06 0.00053363567 -0.00050277464 -6.5071706e-06 -389.15664 0 1206100 -389.15664 -389.15664 1.1098835e-06 -7.3309491e-06 1.4851898e-06 9.1754098e-06 -389.15664 0 1206200 -389.15664 -389.15664 1.7137543e-09 1.6259455e-09 -2.41062e-09 5.9259373e-09 -389.15664 0 1206235 -389.15664 -389.15664 4.1395732e-09 2.7963855e-09 -1.8091034e-10 9.8032445e-09 -389.15664 0 Loop time of 1.07909 on 1 procs for 907 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 = -389.149611725 -389.156639998 -389.156639998 Force two-norm initial, final = 0.935272 1.32803e-11 Force max component initial, final = 0.853776 1.16462e-11 Final line search alpha, max atom move = 1 1.16462e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89847 | 0.89847 | 0.89847 | 0.0 | 83.26 Neigh | 0.05034 | 0.05034 | 0.05034 | 0.0 | 4.66 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 2.14 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.106 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1206235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206235 -389.03616 -389.03616 379.326 173.07244 139.28477 825.6208 -389.03616 0 1206300 -389.04494 -389.04494 8.1650301 3.9274081 9.7102727 10.857409 -389.04494 0 1206400 -389.04511 -389.04511 -1.7736532 -0.98257028 -2.0696676 -2.2687217 -389.04511 0 1206500 -389.04511 -389.04511 0.6813982 1.5436682 0.23286276 0.26766361 -389.04511 0 1206600 -389.04511 -389.04511 0.67997826 1.2280961 0.43425887 0.37757975 -389.04511 0 1206700 -389.04511 -389.04511 -0.050749761 -0.050770692 -0.054986769 -0.046491822 -389.04511 0 1206800 -389.04511 -389.04511 0.0022980302 0.0031861177 -0.001656725 0.005364698 -389.04511 0 1206900 -389.04511 -389.04511 -0.00032379276 0.00020111541 -0.00046296423 -0.00070952945 -389.04511 0 1207000 -389.04511 -389.04511 -1.5371625e-06 0.0002963283 -0.0001614832 -0.00013945659 -389.04511 0 1207056 -389.04511 -389.04511 -4.2657959e-07 -1.4959186e-07 -6.4145141e-07 -4.8869549e-07 -389.04511 0 Loop time of 0.892316 on 1 procs for 821 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 = -389.036161435 -389.045114534 -389.045114534 Force two-norm initial, final = 1.06994 5.03897e-09 Force max component initial, final = 0.981362 1.18524e-09 Final line search alpha, max atom move = 1 1.18524e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6524 | 0.6524 | 0.6524 | 0.0 | 73.11 Neigh | 0.032124 | 0.032124 | 0.032124 | 0.0 | 3.60 Comm | 0.051244 | 0.051244 | 0.051244 | 0.0 | 5.74 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.1555 | | | 17.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1207056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207056 -388.92526 -388.92526 417.27512 244.22565 129.34157 878.25813 -388.92526 0 1207100 -388.93508 -388.93508 18.629235 18.592622 16.732454 20.562629 -388.93508 0 1207200 -388.93593 -388.93593 -1.5359821 -1.7271141 -1.4996509 -1.3811814 -388.93593 0 1207300 -388.93594 -388.93594 -0.19703128 -0.27212322 -0.075065682 -0.24390495 -388.93594 0 1207400 -388.93594 -388.93594 -0.048210666 -0.03244122 -0.13447732 0.022286536 -388.93594 0 1207500 -388.93594 -388.93594 -0.00089149844 -0.023223418 -0.021569642 0.042118566 -388.93594 0 1207600 -388.93594 -388.93594 0.00051902913 4.5792726e-05 1.790857e-05 0.0014933861 -388.93594 0 1207700 -388.93594 -388.93594 1.377833e-06 4.1208838e-06 -1.8819314e-05 1.8831929e-05 -388.93594 0 1207800 -388.93594 -388.93594 4.9531713e-07 5.1886238e-07 5.9733047e-07 3.6975855e-07 -388.93594 0 1207884 -388.93594 -388.93594 -1.1573388e-09 -2.5945757e-08 -1.759012e-08 4.006386e-08 -388.93594 0 Loop time of 0.524857 on 1 procs for 828 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 = -388.925264825 -388.935941969 -388.935941969 Force two-norm initial, final = 1.14449 6.63001e-11 Force max component initial, final = 1.04455 4.76439e-11 Final line search alpha, max atom move = 1 4.76439e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42456 | 0.42456 | 0.42456 | 0.0 | 80.89 Neigh | 0.026633 | 0.026633 | 0.026633 | 0.0 | 5.07 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 3.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.14 Other | | 0.05429 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 81 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 : 1207884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207884 -388.83124 -388.83124 495.36463 382.16441 182.58064 921.34883 -388.83124 0 1207900 -388.8403 -388.8403 -29.152511 -165.45952 -121.62873 199.63072 -388.8403 0 1208000 -388.84251 -388.84251 -19.777286 0.078863883 4.4941988 -63.904919 -388.84251 0 1208100 -388.84264 -388.84264 -1.2395556 -1.3375361 -1.1868629 -1.1942678 -388.84264 0 1208200 -388.84264 -388.84264 0.12472771 0.27901042 0.15043506 -0.055262363 -388.84264 0 1208300 -388.84264 -388.84264 0.02375646 -0.011714768 0.025196143 0.057788004 -388.84264 0 1208400 -388.84264 -388.84264 0.0069752291 0.0063875981 0.0072716346 0.0072664545 -388.84264 0 1208467 -388.84264 -388.84264 -1.7783346e-05 -6.2231723e-06 -1.224401e-05 -3.4882854e-05 -388.84264 0 Loop time of 0.51089 on 1 procs for 583 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 = -388.831241156 -388.842643458 -388.842643458 Force two-norm initial, final = 1.24853 1.48799e-07 Force max component initial, final = 1.09671 4.15234e-08 Final line search alpha, max atom move = 1 4.15234e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36895 | 0.36895 | 0.36895 | 0.0 | 72.22 Neigh | 0.04859 | 0.04859 | 0.04859 | 0.0 | 9.51 Comm | 0.03514 | 0.03514 | 0.03514 | 0.0 | 6.88 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.10 Other | | 0.0576 | | | 11.27 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208467 -388.87571 -388.87571 -150.2941 -35.451693 -182.33321 -233.09741 -388.87571 0 1208500 -388.87704 -388.87704 -3.8468592 3.9879406 -8.3451358 -7.1833823 -388.87704 0 1208600 -388.87715 -388.87715 0.52371654 -0.72675258 -0.14893863 2.4468408 -388.87715 0 1208700 -388.87715 -388.87715 -4.9829639 -5.2583652 -5.4809322 -4.2095943 -388.87715 0 1208800 -388.87715 -388.87715 -0.18161759 0.19497571 -0.33999498 -0.3998335 -388.87715 0 1208900 -388.87715 -388.87715 0.36353869 0.39001217 0.054384633 0.64621927 -388.87715 0 1209000 -388.87715 -388.87715 0.19717947 0.13567418 0.098122662 0.35774156 -388.87715 0 1209100 -388.87715 -388.87715 0.037036972 0.016204259 0.045193985 0.049712671 -388.87715 0 1209122 -388.87715 -388.87715 0.008819864 0.016533435 0.0050495512 0.0048766055 -388.87715 0 Loop time of 0.443036 on 1 procs for 655 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 = -388.875711053 -388.877151527 -388.877151527 Force two-norm initial, final = 0.370837 2.66111e-05 Force max component initial, final = 0.277719 1.96902e-05 Final line search alpha, max atom move = 1 1.96902e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35793 | 0.35793 | 0.35793 | 0.0 | 80.79 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 5.08 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 3.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.15 Other | | 0.04632 | | | 10.46 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1209122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209122 -388.79331 -388.79331 281.14594 205.85062 30.220337 607.36686 -388.79331 0 1209200 -388.79949 -388.79949 5.0153332 19.458196 -7.0145714 2.6023756 -388.79949 0 1209300 -388.79964 -388.79964 -0.022646224 -1.6586046 0.16553165 1.4251343 -388.79964 0 1209400 -388.79964 -388.79964 0.45254839 0.98875447 1.358481 -0.98959032 -388.79964 0 1209500 -388.79965 -388.79965 -0.4633143 -0.59469932 -0.25115252 -0.54409106 -388.79965 0 1209598 -388.79965 -388.79965 0.019088513 0.017348521 0.024485026 0.015431994 -388.79965 0 Loop time of 0.410026 on 1 procs for 476 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 = -388.793312109 -388.799645611 -388.799645611 Force two-norm initial, final = 0.801057 4.81142e-05 Force max component initial, final = 0.72338 2.91841e-05 Final line search alpha, max atom move = 1 2.91841e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31603 | 0.31603 | 0.31603 | 0.0 | 77.07 Neigh | 0.037808 | 0.037808 | 0.037808 | 0.0 | 9.22 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 2.56 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.11 Other | | 0.04517 | | | 11.02 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209598 -388.73124 -388.73124 233.05258 166.38198 32.241222 500.53453 -388.73124 0 1209600 -388.73146 -388.73146 -23.998259 0.88730041 42.262178 -115.14426 -388.73146 0 1209700 -388.73635 -388.73635 -6.4851171 -8.7313491 -7.1213541 -3.6026483 -388.73635 0 1209800 -388.73638 -388.73638 -0.44342251 -0.40720255 -0.43764472 -0.48542024 -388.73638 0 1209900 -388.73638 -388.73638 -1.4522137 -3.0394672 -0.32844805 -0.98872601 -388.73638 0 1210000 -388.73638 -388.73638 -0.34944022 -0.18810555 -0.36641467 -0.49380042 -388.73638 0 1210100 -388.73638 -388.73638 -0.53217968 -0.43653786 -0.62980426 -0.53019693 -388.73638 0 1210200 -388.73638 -388.73638 -0.17354086 -0.017888031 -0.3962598 -0.10647474 -388.73638 0 1210300 -388.73638 -388.73638 -0.20787789 -0.21793225 -0.21426973 -0.19143168 -388.73638 0 1210400 -388.73638 -388.73638 -0.0062087783 -0.021767524 -0.0088720556 0.012013245 -388.73638 0 1210470 -388.73638 -388.73638 0.00086656793 0.00099988283 0.00059575211 0.0010040689 -388.73638 0 Loop time of 0.574618 on 1 procs for 872 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731241073 -388.736379201 -388.736379201 Force two-norm initial, final = 0.660963 2.12558e-06 Force max component initial, final = 0.596509 1.19647e-06 Final line search alpha, max atom move = 1 1.19647e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45773 | 0.45773 | 0.45773 | 0.0 | 79.66 Neigh | 0.036823 | 0.036823 | 0.036823 | 0.0 | 6.41 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 3.52 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.16 Other | | 0.05875 | | | 10.22 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 1210470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210470 -388.68402 -388.68402 205.28947 182.37452 34.620424 398.87347 -388.68402 0 1210500 -388.68777 -388.68777 -64.012013 -142.32438 35.879705 -85.59136 -388.68777 0 1210600 -388.68831 -388.68831 -2.6377917 18.35805 -19.381785 -6.8896396 -388.68831 0 1210700 -388.68833 -388.68833 -0.15960231 -0.078329149 0.069674211 -0.47015198 -388.68833 0 1210800 -388.68833 -388.68833 -0.21577932 -0.12361457 -0.3685487 -0.15517468 -388.68833 0 1210900 -388.68833 -388.68833 -0.0058760457 -0.0087284216 0.0019308469 -0.010830563 -388.68833 0 1211000 -388.68833 -388.68833 -0.0015045031 -0.0015677557 -0.0014813953 -0.0014643584 -388.68833 0 1211060 -388.68833 -388.68833 5.2842141e-05 8.2197329e-05 -4.4207179e-05 0.00012053627 -388.68833 0 Loop time of 0.357793 on 1 procs for 590 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68401518 -388.688334655 -388.688334655 Force two-norm initial, final = 0.549874 1.85658e-07 Force max component initial, final = 0.475632 1.43716e-07 Final line search alpha, max atom move = 1 1.43716e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28554 | 0.28554 | 0.28554 | 0.0 | 79.81 Neigh | 0.023334 | 0.023334 | 0.023334 | 0.0 | 6.52 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 3.60 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.14 Other | | 0.03546 | | | 9.91 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211060 -388.65333 -388.65333 201.83571 281.71698 27.317397 296.47277 -388.65333 0 1211100 -388.6565 -388.6565 -82.167094 -14.134059 -143.35705 -89.010169 -388.6565 0 1211200 -388.65688 -388.65688 -4.6450237 -6.5458746 -2.8242323 -4.5649643 -388.65688 0 1211300 -388.65688 -388.65688 0.10339386 0.0062687391 0.13107533 0.17283751 -388.65688 0 1211400 -388.65688 -388.65688 0.0024615345 -0.010874327 -0.011147665 0.029406595 -388.65688 0 1211500 -388.65688 -388.65688 0.020790771 0.0071832078 0.048062406 0.0071266999 -388.65688 0 1211600 -388.65688 -388.65688 0.022829185 0.016468775 0.026285281 0.025733498 -388.65688 0 1211700 -388.65688 -388.65688 -0.00036430686 0.0025000594 0.0012069948 -0.0047999748 -388.65688 0 1211800 -388.65688 -388.65688 -0.00040216025 -0.00041646341 -0.00041492804 -0.00037508931 -388.65688 0 1211859 -388.65688 -388.65688 -6.8442163e-07 1.6705451e-06 5.802025e-06 -9.5258349e-06 -388.65688 0 Loop time of 0.861824 on 1 procs for 799 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653330784 -388.656884784 -388.656884784 Force two-norm initial, final = 0.505469 1.49867e-08 Force max component initial, final = 0.353745 1.13656e-08 Final line search alpha, max atom move = 1 1.13656e-08 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67323 | 0.67323 | 0.67323 | 0.0 | 78.12 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.92 Comm | 0.042436 | 0.042436 | 0.042436 | 0.0 | 4.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.09 Other | | 0.1201 | | | 13.94 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 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 : 1211859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211859 -388.63999 -388.63999 227.60052 385.14024 26.225467 271.43585 -388.63999 0 1211900 -388.64235 -388.64235 6.9920948 16.832728 30.828234 -26.684677 -388.64235 0 1212000 -388.64266 -388.64266 -13.978 -15.810388 -15.853946 -10.269667 -388.64266 0 1212100 -388.64268 -388.64268 0.47196967 0.1829741 0.78818235 0.44475255 -388.64268 0 1212200 -388.64268 -388.64268 0.34182415 0.84805445 0.0078827981 0.16953519 -388.64268 0 1212300 -388.64268 -388.64268 -0.038011821 -0.036911368 -0.042046837 -0.035077259 -388.64268 0 1212368 -388.64268 -388.64268 -0.0022729966 0.0034481045 -0.0087289614 -0.001538133 -388.64268 0 Loop time of 0.538962 on 1 procs for 509 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 = -388.639989315 -388.642677224 -388.642677224 Force two-norm initial, final = 0.57254 1.18926e-05 Force max component initial, final = 0.459843 1.04307e-05 Final line search alpha, max atom move = 1 1.04307e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44269 | 0.44269 | 0.44269 | 0.0 | 82.14 Neigh | 0.023036 | 0.023036 | 0.023036 | 0.0 | 4.27 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.11 Other | | 0.05862 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 1212368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212368 -388.63753 -388.63753 102.84803 69.2729 17.550047 221.72114 -388.63753 0 1212400 -388.63817 -388.63817 8.4197855 -43.909828 31.846974 37.322211 -388.63817 0 1212500 -388.63827 -388.63827 -0.40298365 -0.74752707 -0.27025717 -0.19116672 -388.63827 0 1212600 -388.63827 -388.63827 -0.30023724 -0.34457224 -0.96931122 0.41317174 -388.63827 0 1212700 -388.63827 -388.63827 0.014790195 0.021882572 0.017809917 0.0046780957 -388.63827 0 1212800 -388.63827 -388.63827 -0.020987386 -0.022658051 -0.021785242 -0.018518864 -388.63827 0 1212900 -388.63827 -388.63827 -0.00010156296 -8.3401885e-05 -0.00015258048 -6.8706515e-05 -388.63827 0 1213000 -388.63827 -388.63827 -3.0704847e-05 -3.4729778e-05 -3.5839115e-05 -2.1545648e-05 -388.63827 0 1213023 -388.63827 -388.63827 5.2613702e-07 5.3745746e-07 5.553247e-07 4.856289e-07 -388.63827 0 Loop time of 0.469267 on 1 procs for 655 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 = -388.637528963 -388.638271548 -388.638271548 Force two-norm initial, final = 0.282047 1.40657e-09 Force max component initial, final = 0.26488 6.63678e-10 Final line search alpha, max atom move = 1 6.63678e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37574 | 0.37574 | 0.37574 | 0.0 | 80.07 Neigh | 0.023922 | 0.023922 | 0.023922 | 0.0 | 5.10 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.63 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.15 Other | | 0.05171 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213023 -388.63836 -388.63836 33.917378 -2.6663537 -6.3185796 110.73707 -388.63836 0 1213100 -388.63845 -388.63845 3.8314699 2.3629283 -0.44567379 9.5771552 -388.63845 0 1213200 -388.63846 -388.63846 0.32349325 -0.15892705 0.39143528 0.73797151 -388.63846 0 1213300 -388.63846 -388.63846 0.52774266 0.49426876 0.50148118 0.58747804 -388.63846 0 1213400 -388.63846 -388.63846 0.0027658239 -0.023392754 0.027356806 0.0043334199 -388.63846 0 1213500 -388.63846 -388.63846 0.0075691955 0.0083618938 0.0076337176 0.006711975 -388.63846 0 1213600 -388.63846 -388.63846 2.1075609e-06 -0.00020786154 0.00040720401 -0.00019301978 -388.63846 0 1213700 -388.63846 -388.63846 -0.00030434267 -0.0002558612 -0.00029610592 -0.0003610609 -388.63846 0 1213800 -388.63846 -388.63846 2.5371012e-08 2.3870442e-08 6.0746996e-08 -8.5044011e-09 -388.63846 0 1213821 -388.63846 -388.63846 9.1455519e-10 8.3420268e-10 6.3501909e-09 -4.440728e-09 -388.63846 0 Loop time of 0.686024 on 1 procs for 798 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 = -388.63835911 -388.638456813 -388.638456813 Force two-norm initial, final = 0.133128 1.51776e-10 Force max component initial, final = 0.13233 3.80981e-11 Final line search alpha, max atom move = 1 3.80981e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57076 | 0.57076 | 0.57076 | 0.0 | 83.20 Neigh | 0.0091929 | 0.0091929 | 0.0091929 | 0.0 | 1.34 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.63 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.12 Other | | 0.08703 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213821 -388.64243 -388.64243 -33.002831 -84.431421 -21.514689 6.937616 -388.64243 0 1213900 -388.64271 -388.64271 2.556047 2.6498186 2.7013848 2.3169378 -388.64271 0 1214000 -388.64276 -388.64276 0.67496515 -1.1960063 3.4703909 -0.24948921 -388.64276 0 1214100 -388.64277 -388.64277 -0.23335445 -0.30661424 -0.26952762 -0.12392149 -388.64277 0 1214200 -388.64277 -388.64277 0.044316169 0.34065294 -0.22207285 0.014368422 -388.64277 0 1214300 -388.64277 -388.64277 0.005272355 -0.067626337 0.079877885 0.003565518 -388.64277 0 1214400 -388.64277 -388.64277 0.091105077 0.02842978 0.23330683 0.011578618 -388.64277 0 1214500 -388.64277 -388.64277 0.019439807 0.027267375 -0.037326876 0.068378923 -388.64277 0 1214600 -388.64277 -388.64277 -0.00063511364 -0.00021372618 -0.0016594332 -3.21815e-05 -388.64277 0 1214700 -388.64277 -388.64277 0.0006408304 0.00070552942 0.00064023955 0.00057672223 -388.64277 0 1214800 -388.64277 -388.64277 2.9983128e-05 -7.1267527e-05 0.00026545752 -0.00010424061 -388.64277 0 1214900 -388.64277 -388.64277 -6.4680607e-07 -6.6592539e-07 -6.965422e-07 -5.7795063e-07 -388.64277 0 1215000 -388.64277 -388.64277 3.8778208e-09 7.0019819e-09 6.3749818e-09 -1.7435013e-09 -388.64277 0 1215100 -388.64277 -388.64277 2.7468513e-08 3.7268458e-08 2.583017e-08 1.9306911e-08 -388.64277 0 1215118 -388.64277 -388.64277 -6.2264509e-09 -7.3182067e-09 -1.0037717e-08 -1.3234287e-09 -388.64277 0 Loop time of 1.00815 on 1 procs for 1297 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 = -388.642432453 -388.642771016 -388.642771016 Force two-norm initial, final = 0.112487 1.98131e-11 Force max component initial, final = 0.100906 1.19907e-11 Final line search alpha, max atom move = 1 1.19907e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85571 | 0.85571 | 0.85571 | 0.0 | 84.88 Neigh | 0.024503 | 0.024503 | 0.024503 | 0.0 | 2.43 Comm | 0.030192 | 0.030192 | 0.030192 | 0.0 | 2.99 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.03 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.13 Other | | 0.09617 | | | 9.54 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: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 1215118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215118 -388.65786 -388.65786 -214.94457 -359.3437 -37.688381 -247.80162 -388.65786 0 1215200 -388.66248 -388.66248 4.855057 5.0860705 8.3481378 1.1309627 -388.66248 0 1215300 -388.66303 -388.66303 -0.51516415 -0.25011083 -0.68569131 -0.60969032 -388.66303 0 1215400 -388.66305 -388.66305 0.014889797 0.0074635601 0.030107953 0.0070978775 -388.66305 0 1215500 -388.66305 -388.66305 0.070187406 0.073115302 0.072188704 0.065258211 -388.66305 0 1215600 -388.66305 -388.66305 0.0015462947 -0.00019618652 0.002489332 0.0023457386 -388.66305 0 1215700 -388.66305 -388.66305 0.00010513134 0.00014268454 8.4400147e-05 8.8309325e-05 -388.66305 0 1215730 -388.66305 -388.66305 5.5762852e-06 2.0480835e-05 -1.3809717e-08 -3.7381698e-06 -388.66305 0 Loop time of 0.431521 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 = -388.657861112 -388.663053014 -388.663053014 Force two-norm initial, final = 0.533784 4.75072e-08 Force max component initial, final = 0.429297 2.44466e-08 Final line search alpha, max atom move = 1 2.44466e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33875 | 0.33875 | 0.33875 | 0.0 | 78.50 Neigh | 0.032218 | 0.032218 | 0.032218 | 0.0 | 7.47 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.59 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.14 Other | | 0.04433 | | | 10.27 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: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 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 : 1215730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215730 -388.69852 -388.69852 -186.27447 -222.34194 -40.040629 -296.44084 -388.69852 0 1215800 -388.70246 -388.70246 -3.6163826 33.413121 -0.61374941 -43.648519 -388.70246 0 1215900 -388.7028 -388.7028 -4.0824948 -0.1458725 -7.947913 -4.153699 -388.7028 0 1216000 -388.70282 -388.70282 -2.6029927 -3.2503872 -2.6129462 -1.9456447 -388.70282 0 1216100 -388.70283 -388.70283 0.38903155 -1.9647943 2.3315165 0.80037244 -388.70283 0 1216200 -388.70283 -388.70283 -0.29231346 -0.30660973 -0.26890029 -0.30143037 -388.70283 0 1216300 -388.70283 -388.70283 -0.21230476 -0.21369715 -0.24444891 -0.17876822 -388.70283 0 1216400 -388.70283 -388.70283 -0.11988846 -0.14427059 -0.047724619 -0.16767015 -388.70283 0 1216500 -388.70283 -388.70283 -0.0014476646 -0.0040936651 -0.0011003083 0.00085097959 -388.70283 0 1216600 -388.70283 -388.70283 0.0051562561 0.0072943466 0.0015228643 0.0066515575 -388.70283 0 1216640 -388.70283 -388.70283 -0.00042419458 -0.0071742877 -0.00068564074 0.0065873447 -388.70283 0 Loop time of 0.812169 on 1 procs for 910 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 = -388.698522757 -388.702826432 -388.702826432 Force two-norm initial, final = 0.463255 1.41967e-05 Force max component initial, final = 0.353767 8.55651e-06 Final line search alpha, max atom move = 1 8.55651e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66168 | 0.66168 | 0.66168 | 0.0 | 81.47 Neigh | 0.042665 | 0.042665 | 0.042665 | 0.0 | 5.25 Comm | 0.032513 | 0.032513 | 0.032513 | 0.0 | 4.00 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.12 Other | | 0.07414 | | | 9.13 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216640 -388.75488 -388.75488 -180.99816 -141.2083 -43.054051 -358.73213 -388.75488 0 1216700 -388.75895 -388.75895 17.940201 -8.502529 41.787346 20.535786 -388.75895 0 1216800 -388.7592 -388.7592 0.15011093 -1.1644441 1.5590547 0.055722184 -388.7592 0 1216900 -388.75921 -388.75921 0.21516255 0.38226877 0.20586016 0.057358735 -388.75921 0 1217000 -388.75921 -388.75921 0.097901944 -1.3815536 -1.0268014 2.7020608 -388.75921 0 1217100 -388.75921 -388.75921 -0.042231528 -0.03078126 0.14642459 -0.24233791 -388.75921 0 1217200 -388.75921 -388.75921 -0.0076340024 -0.005327735 -0.009007096 -0.0085671762 -388.75921 0 1217300 -388.75921 -388.75921 -0.00015414347 -8.3134039e-05 -0.00023458929 -0.00014470709 -388.75921 0 1217400 -388.75921 -388.75921 6.0568519e-09 -7.6382111e-07 -9.4225836e-07 1.72425e-06 -388.75921 0 1217475 -388.75921 -388.75921 -7.1459619e-09 8.2246142e-09 -2.3505379e-08 -6.157121e-09 -388.75921 0 Loop time of 0.603851 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754884704 -388.759206581 -388.759206581 Force two-norm initial, final = 0.488956 3.89976e-11 Force max component initial, final = 0.427808 2.80125e-11 Final line search alpha, max atom move = 1 2.80125e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 79.95 Neigh | 0.035525 | 0.035525 | 0.035525 | 0.0 | 5.88 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.51 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.15 Other | | 0.06331 | | | 10.49 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 99 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 : 1217475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217475 -388.8254 -388.8254 -198.44593 -132.19125 -35.872517 -427.27402 -388.8254 0 1217500 -388.82957 -388.82957 -38.196264 -29.838201 -42.336685 -42.413904 -388.82957 0 1217600 -388.83031 -388.83031 0.66762261 1.4185422 1.8995662 -1.3152405 -388.83031 0 1217700 -388.83033 -388.83033 -0.23443417 -0.27636349 -0.22211244 -0.20482659 -388.83033 0 1217800 -388.83033 -388.83033 -0.023301217 -0.15541074 0.11744018 -0.031933087 -388.83033 0 1217900 -388.83033 -388.83033 -0.0064130422 -0.047987686 0.0089964788 0.019752081 -388.83033 0 1217930 -388.83033 -388.83033 0.0051091163 -0.0011105972 0.016084334 0.00035361222 -388.83033 0 Loop time of 0.548845 on 1 procs for 455 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 = -388.825403725 -388.830328255 -388.830328255 Force two-norm initial, final = 0.566914 2.89366e-05 Force max component initial, final = 0.509266 1.91588e-05 Final line search alpha, max atom move = 1 1.91588e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40072 | 0.40072 | 0.40072 | 0.0 | 73.01 Neigh | 0.057746 | 0.057746 | 0.057746 | 0.0 | 10.52 Comm | 0.041266 | 0.041266 | 0.041266 | 0.0 | 7.52 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.04857 | | | 8.85 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 117 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 : 1217930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217930 -388.9096 -388.9096 -264.91955 -232.22919 -51.085846 -511.44361 -388.9096 0 1218000 -388.91552 -388.91552 -41.894929 -34.921522 -79.831066 -10.932201 -388.91552 0 1218100 -388.91566 -388.91566 -0.10604084 -0.12031263 -0.24982675 0.052016859 -388.91566 0 1218200 -388.91566 -388.91566 -0.26146356 1.2401478 1.016089 -3.0406275 -388.91566 0 1218300 -388.91566 -388.91566 -0.14072778 -0.14238439 -0.15944183 -0.12035712 -388.91566 0 1218400 -388.91566 -388.91566 -0.0046016111 -0.0055505965 0.00090148585 -0.0091557226 -388.91566 0 1218449 -388.91566 -388.91566 0.00038828388 -0.0010483119 -0.0024099837 0.0046231473 -388.91566 0 Loop time of 0.674307 on 1 procs for 519 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 = -388.909597948 -388.91566347 -388.91566347 Force two-norm initial, final = 0.708137 9.76049e-06 Force max component initial, final = 0.609265 5.50717e-06 Final line search alpha, max atom move = 1 5.50717e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52405 | 0.52405 | 0.52405 | 0.0 | 77.72 Neigh | 0.060247 | 0.060247 | 0.060247 | 0.0 | 8.93 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 2.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.08 Other | | 0.07581 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1218449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218449 -389.00887 -389.00887 -378.45821 -294.84274 -120.3614 -720.1705 -389.00887 0 1218500 -389.01793 -389.01793 -9.1015307 -55.967602 -48.52531 77.18832 -389.01793 0 1218600 -389.0187 -389.0187 -0.57207327 -16.534514 5.0437037 9.7745902 -389.0187 0 1218700 -389.01872 -389.01872 -0.81112502 -2.750044 -1.441357 1.758026 -389.01872 0 1218800 -389.01872 -389.01872 -0.70730633 -0.72167744 -0.71508201 -0.68515954 -389.01872 0 1218900 -389.01872 -389.01872 -0.49131452 -0.45444216 -0.51440603 -0.50509538 -389.01872 0 1219000 -389.01872 -389.01872 0.016032041 0.013845642 0.019036558 0.015213924 -389.01872 0 1219100 -389.01872 -389.01872 0.0028011293 0.0015996533 0.0039920302 0.0028117045 -389.01872 0 1219200 -389.01872 -389.01872 0.00029886963 0.00029362183 -3.6516628e-05 0.00063950369 -389.01872 0 1219300 -389.01872 -389.01872 1.8746165e-08 -3.5989888e-08 6.2691066e-08 2.9537318e-08 -389.01872 0 1219353 -389.01872 -389.01872 -4.7363823e-09 -6.4962343e-08 -4.4930177e-08 9.5683373e-08 -389.01872 0 Loop time of 0.689613 on 1 procs for 904 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 = -389.008870453 -389.018722958 -389.018722958 Force two-norm initial, final = 0.97432 1.55339e-10 Force max component initial, final = 0.857401 1.13931e-10 Final line search alpha, max atom move = 1 1.13931e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5533 | 0.5533 | 0.5533 | 0.0 | 80.23 Neigh | 0.053546 | 0.053546 | 0.053546 | 0.0 | 7.76 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 3.27 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.05924 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219353 -389.12602 -389.12602 -386.13938 -215.53799 -111.94645 -830.9337 -389.12602 0 1219400 -389.13495 -389.13495 -12.173152 -4.8530761 -19.611196 -12.055184 -389.13495 0 1219500 -389.13567 -389.13567 -3.199745 -5.2780316 2.9492351 -7.2704385 -389.13567 0 1219600 -389.13569 -389.13569 -3.9170771 -8.4101455 -8.7571178 5.4160319 -389.13569 0 1219700 -389.13569 -389.13569 -0.41947488 -0.18886686 -0.51360503 -0.55595277 -389.13569 0 1219800 -389.13569 -389.13569 -0.17255789 -0.45961771 -0.013639233 -0.044416726 -389.13569 0 1219900 -389.13569 -389.13569 -0.1200712 -0.19649752 -0.30388575 0.14016968 -389.13569 0 1220000 -389.13569 -389.13569 -0.025244881 -0.026631 -0.037085143 -0.012018501 -389.13569 0 1220008 -389.13569 -389.13569 -0.017350035 -0.026856207 -0.025856383 0.00066248571 -389.13569 0 Loop time of 0.458776 on 1 procs for 655 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126015791 -389.13569023 -389.13569023 Force two-norm initial, final = 1.07012 6.55728e-05 Force max component initial, final = 0.988433 3.19222e-05 Final line search alpha, max atom move = 1 3.19222e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 76.41 Neigh | 0.046699 | 0.046699 | 0.046699 | 0.0 | 10.18 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 3.70 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.13 Other | | 0.04379 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 129 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 : 1220008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220008 -389.24362 -389.24362 -315.56477 -146.85904 -74.391304 -725.44395 -389.24362 0 1220100 -389.25111 -389.25111 3.5972435 2.2418242 4.5628588 3.9870474 -389.25111 0 1220200 -389.25117 -389.25117 0.48462693 -0.27184063 0.11661114 1.6091103 -389.25117 0 1220300 -389.25117 -389.25117 0.99237038 1.3842868 0.34266072 1.2501636 -389.25117 0 1220400 -389.25117 -389.25117 -0.00039060521 -0.0070714181 -0.012939241 0.018838843 -389.25117 0 1220500 -389.25117 -389.25117 -0.01800073 -0.010704894 -0.043499411 0.00020211536 -389.25117 0 1220600 -389.25117 -389.25117 0.0063035094 0.0064864659 0.0047596952 0.0076643672 -389.25117 0 1220700 -389.25117 -389.25117 0.00099395882 0.014148349 -0.0055848803 -0.0055815926 -389.25117 0 1220762 -389.25117 -389.25117 3.2733085e-05 0.00072043339 0.00070077807 -0.0013230122 -389.25117 0 Loop time of 0.979304 on 1 procs for 754 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 = -389.243624398 -389.251174718 -389.251174718 Force two-norm initial, final = 0.928989 1.98734e-06 Force max component initial, final = 0.862372 1.57306e-06 Final line search alpha, max atom move = 1 1.57306e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81893 | 0.81893 | 0.81893 | 0.0 | 83.62 Neigh | 0.032818 | 0.032818 | 0.032818 | 0.0 | 3.35 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 1.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.08 Other | | 0.1086 | | | 11.09 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1220762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220762 -389.348 -389.348 -268.99261 -100.28317 -129.18029 -577.51437 -389.348 0 1220800 -389.35331 -389.35331 89.753975 97.010286 85.99086 86.260779 -389.35331 0 1220900 -389.35354 -389.35354 -2.6740024 -1.2452902 -6.694885 -0.08183188 -389.35354 0 1221000 -389.35355 -389.35355 0.02535962 0.50782637 -0.90227248 0.47052497 -389.35355 0 1221100 -389.35355 -389.35355 0.030631102 0.073707561 -0.26645039 0.28463613 -389.35355 0 1221200 -389.35355 -389.35355 0.0041066175 0.0043669902 -0.0069755782 0.014928441 -389.35355 0 1221300 -389.35355 -389.35355 0.00025694026 -8.6400835e-05 1.106439e-05 0.00084615722 -389.35355 0 1221400 -389.35355 -389.35355 -3.1023502e-06 -0.00036882732 -3.2200024e-05 0.00039172029 -389.35355 0 1221500 -389.35355 -389.35355 8.9431036e-07 -6.6961617e-06 8.4045875e-08 9.2950469e-06 -389.35355 0 1221600 -389.35355 -389.35355 -2.2806679e-09 2.6759095e-07 -5.981192e-08 -2.1462103e-07 -389.35355 0 1221700 -389.35355 -389.35355 2.7470422e-08 4.955582e-08 2.7839467e-08 5.0159791e-09 -389.35355 0 1221704 -389.35355 -389.35355 -4.6787407e-10 3.7481484e-09 3.8820383e-09 -9.0338089e-09 -389.35355 0 Loop time of 1.32652 on 1 procs for 942 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 = -389.348000178 -389.353553854 -389.353553854 Force two-norm initial, final = 0.75768 1.36927e-11 Force max component initial, final = 0.686194 1.0735e-11 Final line search alpha, max atom move = 1 1.0735e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98334 | 0.98334 | 0.98334 | 0.0 | 74.13 Neigh | 0.080064 | 0.080064 | 0.080064 | 0.0 | 6.04 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 8.10 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1545 | | | 11.65 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 107 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 : 1221704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221704 -389.4312 -389.4312 -178.90466 -40.044667 -90.486349 -406.18296 -389.4312 0 1221800 -389.43453 -389.43453 16.07749 -9.7820154 12.890068 45.124417 -389.43453 0 1221900 -389.43455 -389.43455 -0.45275089 0.22085876 -1.4937308 -0.085380669 -389.43455 0 1222000 -389.43455 -389.43455 -0.068422711 -0.048029954 -0.10267389 -0.054564291 -389.43455 0 1222100 -389.43455 -389.43455 0.003046539 -0.055770277 -0.08470146 0.14961135 -389.43455 0 1222200 -389.43455 -389.43455 -0.0024897452 -0.0055906483 -0.00096499709 -0.00091359028 -389.43455 0 1222300 -389.43455 -389.43455 8.8395499e-05 0.00014990871 7.3045108e-06 0.00010797327 -389.43455 0 1222400 -389.43455 -389.43455 3.7579943e-06 3.7048429e-06 4.4126987e-06 3.1564413e-06 -389.43455 0 1222500 -389.43455 -389.43455 -9.6417162e-10 3.9605502e-08 -3.1551654e-08 -1.0946363e-08 -389.43455 0 1222560 -389.43455 -389.43455 6.127491e-09 -5.3705485e-09 8.2276607e-09 1.5525361e-08 -389.43455 0 Loop time of 1.16042 on 1 procs for 856 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 = -389.431197088 -389.434547167 -389.434547167 Force two-norm initial, final = 0.535903 2.42846e-11 Force max component initial, final = 0.482427 1.84416e-11 Final line search alpha, max atom move = 1 1.84416e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89927 | 0.89927 | 0.89927 | 0.0 | 77.49 Neigh | 0.076159 | 0.076159 | 0.076159 | 0.0 | 6.56 Comm | 0.064173 | 0.064173 | 0.064173 | 0.0 | 5.53 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.1198 | | | 10.32 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: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 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 : 1222560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222560 -389.48771 -389.48771 -136.57404 -30.370673 -136.8829 -242.46855 -389.48771 0 1222600 -389.48922 -389.48922 -5.7162362 -16.53366 -12.235489 11.620441 -389.48922 0 1222700 -389.48925 -389.48925 1.2761282 1.3434192 2.0995646 0.38540085 -389.48925 0 1222800 -389.48925 -389.48925 0.19852822 0.20301006 0.34034479 0.052229798 -389.48925 0 1222900 -389.48925 -389.48925 0.058314436 -0.060545287 0.24081964 -0.0053310435 -389.48925 0 1223000 -389.48925 -389.48925 -0.0004905975 -0.00063656395 -0.00043740194 -0.00039782662 -389.48925 0 1223100 -389.48925 -389.48925 -1.3741211e-06 1.9766723e-06 -2.5652609e-06 -3.5337749e-06 -389.48925 0 1223134 -389.48925 -389.48925 -1.3433305e-05 -2.1121274e-05 -1.4423385e-05 -4.7552564e-06 -389.48925 0 Loop time of 0.800062 on 1 procs for 574 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 = -389.487708741 -389.489248075 -389.489248075 Force two-norm initial, final = 0.361107 3.09241e-08 Force max component initial, final = 0.287898 2.50702e-08 Final line search alpha, max atom move = 1 2.50702e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61093 | 0.61093 | 0.61093 | 0.0 | 76.36 Neigh | 0.047189 | 0.047189 | 0.047189 | 0.0 | 5.90 Comm | 0.044468 | 0.044468 | 0.044468 | 0.0 | 5.56 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Other | | 0.09681 | | | 12.10 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1223134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223134 -389.51288 -389.51288 -67.133237 41.45764 -69.966238 -172.89111 -389.51288 0 1223200 -389.51316 -389.51316 2.6063188 -2.4537917 5.344362 4.9283861 -389.51316 0 1223300 -389.51317 -389.51317 -0.4563251 -0.15837433 -0.51397209 -0.69662887 -389.51317 0 1223400 -389.51317 -389.51317 0.049775709 0.048753821 0.05666605 0.043907257 -389.51317 0 1223500 -389.51317 -389.51317 0.03891212 0.019446395 0.014069947 0.083220019 -389.51317 0 1223600 -389.51317 -389.51317 0.00042289601 0.00045658839 0.00046965622 0.00034244341 -389.51317 0 1223700 -389.51317 -389.51317 -5.0558468e-05 -6.0300746e-05 -5.7361619e-05 -3.4013038e-05 -389.51317 0 1223800 -389.51317 -389.51317 6.4667834e-08 1.2303096e-08 7.7392636e-08 1.0430777e-07 -389.51317 0 1223879 -389.51317 -389.51317 -2.6704857e-09 -1.6225477e-09 -4.3054729e-09 -2.0834365e-09 -389.51317 0 Loop time of 1.00684 on 1 procs for 745 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 = -389.512875763 -389.513167442 -389.513167442 Force two-norm initial, final = 0.232012 9.95858e-12 Force max component initial, final = 0.205244 5.11104e-12 Final line search alpha, max atom move = 1 5.11104e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88202 | 0.88202 | 0.88202 | 0.0 | 87.60 Neigh | 0.01032 | 0.01032 | 0.01032 | 0.0 | 1.02 Comm | 0.029094 | 0.029094 | 0.029094 | 0.0 | 2.89 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.01689 | 0.01689 | 0.01689 | 0.0 | 1.68 Other | | 0.0684 | | | 6.79 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1223879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223879 -389.50249 -389.50249 50.47888 84.528829 -6.0834675 72.991278 -389.50249 0 1223900 -389.50283 -389.50283 -16.649922 4.8028603 -31.317469 -23.435157 -389.50283 0 1224000 -389.50284 -389.50284 -0.54656233 -1.9286858 0.68671666 -0.39771784 -389.50284 0 1224100 -389.50284 -389.50284 -0.56094085 -1.5432996 -0.035322105 -0.10420084 -389.50284 0 1224200 -389.50284 -389.50284 -0.42223765 0.067228242 -1.0315376 -0.30240362 -389.50284 0 1224300 -389.50284 -389.50284 0.19098796 0.11894839 0.41738019 0.036635306 -389.50284 0 1224400 -389.50284 -389.50284 -0.01222829 -0.021299052 -0.044835854 0.029450036 -389.50284 0 1224500 -389.50284 -389.50284 -0.0090820196 -0.010746408 0.0071196155 -0.023619266 -389.50284 0 1224600 -389.50284 -389.50284 0.0019601128 0.0015401437 -0.00033135618 0.0046715509 -389.50284 0 1224700 -389.50284 -389.50284 -1.059918e-06 -6.9142572e-07 2.0141526e-06 -4.5024809e-06 -389.50284 0 1224791 -389.50284 -389.50284 3.1368285e-08 1.9796538e-08 1.7255863e-08 5.7052456e-08 -389.50284 0 Loop time of 0.731831 on 1 procs for 912 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 = -389.502494649 -389.502841698 -389.502841698 Force two-norm initial, final = 0.152105 7.56407e-11 Force max component initial, final = 0.100338 6.77237e-11 Final line search alpha, max atom move = 1 6.77237e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60918 | 0.60918 | 0.60918 | 0.0 | 83.24 Neigh | 0.0061822 | 0.0061822 | 0.0061822 | 0.0 | 0.84 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 2.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.13 Other | | 0.09429 | | | 12.88 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: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1224791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224791 -389.46346 -389.46346 81.386668 51.386453 33.25855 159.515 -389.46346 0 1224800 -389.46434 -389.46434 -138.66934 -115.59574 -119.30547 -181.10681 -389.46434 0 1224900 -389.46446 -389.46446 -0.1614434 -0.067572399 -0.37417617 -0.042581637 -389.46446 0 1225000 -389.46446 -389.46446 -0.0019186802 -0.00065250191 -0.0023357249 -0.0027678138 -389.46446 0 1225100 -389.46446 -389.46446 -0.00018440857 -0.010714079 -0.00095822613 0.011119079 -389.46446 0 1225146 -389.46446 -389.46446 -3.0451773e-07 -4.1002076e-05 7.3094201e-05 -3.3005679e-05 -389.46446 0 Loop time of 0.266853 on 1 procs for 355 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.463463549 -389.464463453 -389.464463453 Force two-norm initial, final = 0.239717 3.46348e-07 Force max component initial, final = 0.189363 8.67803e-08 Final line search alpha, max atom move = 0.5 4.33902e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2232 | 0.2232 | 0.2232 | 0.0 | 83.64 Neigh | 0.0071404 | 0.0071404 | 0.0071404 | 0.0 | 2.68 Comm | 0.0086355 | 0.0086355 | 0.0086355 | 0.0 | 3.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.15 Other | | 0.02742 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 22 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 : 1225146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225146 -389.40355 -389.40355 139.72025 20.964971 77.222108 320.97368 -389.40355 0 1225200 -389.40548 -389.40548 10.955901 7.1347283 16.176042 9.5569322 -389.40548 0 1225300 -389.4055 -389.4055 0.90462524 1.8026002 0.45449252 0.456783 -389.4055 0 1225400 -389.4055 -389.4055 -0.37337942 0.64674007 -0.86010251 -0.90677583 -389.4055 0 1225500 -389.4055 -389.4055 -0.048085262 0.00085783785 -0.12377951 -0.021334112 -389.4055 0 1225600 -389.4055 -389.4055 -0.039449027 -0.032412434 0.04460967 -0.13054432 -389.4055 0 1225700 -389.4055 -389.4055 -0.0008767623 -0.00049912852 0.0065288949 -0.0086600533 -389.4055 0 1225800 -389.4055 -389.4055 0.0068096797 0.0075904022 0.0080415704 0.0047970666 -389.4055 0 1225881 -389.4055 -389.4055 -0.015985618 -0.017102837 -0.015576641 -0.015277375 -389.4055 0 Loop time of 0.668226 on 1 procs for 735 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 = -389.403553043 -389.405501298 -389.405501298 Force two-norm initial, final = 0.427503 3.31027e-05 Force max component initial, final = 0.381076 2.03112e-05 Final line search alpha, max atom move = 1 2.03112e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53836 | 0.53836 | 0.53836 | 0.0 | 80.56 Neigh | 0.033683 | 0.033683 | 0.033683 | 0.0 | 5.04 Comm | 0.018321 | 0.018321 | 0.018321 | 0.0 | 2.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.07694 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225881 -389.33219 -389.33219 173.30512 0.59499686 100.62792 418.69245 -389.33219 0 1225900 -389.33456 -389.33456 25.145774 -7.5901102 44.171504 38.855927 -389.33456 0 1226000 -389.33485 -389.33485 -2.5628312 -2.272267 -3.6423938 -1.7738329 -389.33485 0 1226100 -389.33485 -389.33485 -1.7953076 -1.5413538 -0.89506608 -2.9495029 -389.33485 0 1226200 -389.33485 -389.33485 -1.1724014 -1.6517881 -0.23746815 -1.6279478 -389.33485 0 1226300 -389.33486 -389.33486 0.072476185 -0.057548529 0.053474135 0.22150295 -389.33486 0 1226400 -389.33486 -389.33486 -0.036342895 -0.051115648 -0.096569586 0.038656549 -389.33486 0 1226500 -389.33486 -389.33486 -0.0025571581 -0.017282037 -0.010470655 0.020081218 -389.33486 0 1226600 -389.33486 -389.33486 -0.0010820885 -0.00034690138 -0.00096099333 -0.0019383707 -389.33486 0 1226697 -389.33486 -389.33486 -1.1565454e-08 2.4751766e-06 7.9802757e-07 -3.3079005e-06 -389.33486 0 Loop time of 0.601597 on 1 procs for 816 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 = -389.33218716 -389.334856966 -389.334856966 Force two-norm initial, final = 0.545707 2.5998e-08 Force max component initial, final = 0.497189 5.72825e-09 Final line search alpha, max atom move = 1 5.72825e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49286 | 0.49286 | 0.49286 | 0.0 | 81.92 Neigh | 0.022008 | 0.022008 | 0.022008 | 0.0 | 3.66 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.40 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.14 Other | | 0.06523 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1226697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226697 -389.25921 -389.25921 168.02425 -18.701667 92.303003 430.47142 -389.25921 0 1226700 -389.25946 -389.25946 232.25722 208.9769 219.21822 268.57655 -389.25946 0 1226800 -389.26177 -389.26177 8.1693804 8.8248034 2.8609254 12.822412 -389.26177 0 1226900 -389.26179 -389.26179 0.3653183 0.092825584 0.45120976 0.55191956 -389.26179 0 1227000 -389.26179 -389.26179 0.67429192 0.89998414 0.59185011 0.53104151 -389.26179 0 1227100 -389.26179 -389.26179 -0.1399453 -0.13470529 -0.14608121 -0.1390494 -389.26179 0 1227200 -389.26179 -389.26179 0.00049986144 0.00057906722 0.01779702 -0.016876503 -389.26179 0 1227300 -389.26179 -389.26179 7.0571346e-05 0.0001700665 0.00015105725 -0.00010940971 -389.26179 0 1227400 -389.26179 -389.26179 2.2614365e-06 1.3696705e-05 5.0364733e-06 -1.1948869e-05 -389.26179 0 1227430 -389.26179 -389.26179 0.00014842892 0.00014852038 0.00014998518 0.00014678118 -389.26179 0 Loop time of 0.772462 on 1 procs for 733 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 = -389.259209439 -389.261788934 -389.261788934 Force two-norm initial, final = 0.554789 3.05851e-07 Force max component initial, final = 0.511305 1.78197e-07 Final line search alpha, max atom move = 1 1.78197e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62836 | 0.62836 | 0.62836 | 0.0 | 81.34 Neigh | 0.025211 | 0.025211 | 0.025211 | 0.0 | 3.26 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 2.31 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.1001 | | | 12.96 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227430 -389.19132 -389.19132 154.14992 -7.1413169 76.034366 393.55672 -389.19132 0 1227500 -389.19335 -389.19335 -7.9087342 -10.562732 -3.0230326 -10.140438 -389.19335 0 1227600 -389.19339 -389.19339 -0.68465389 -1.4126215 1.5909284 -2.2322686 -389.19339 0 1227700 -389.19339 -389.19339 0.60555873 -0.14987359 0.88334058 1.0832092 -389.19339 0 1227800 -389.19339 -389.19339 -0.0051512637 -0.0054334954 0.0018764941 -0.01189679 -389.19339 0 1227900 -389.19339 -389.19339 -0.0064361642 -0.026119142 0.0023665365 0.0044441129 -389.19339 0 1227986 -389.19339 -389.19339 -0.0010230421 -0.00095342081 -0.0010381348 -0.0010775706 -389.19339 0 Loop time of 0.421619 on 1 procs for 556 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 = -389.191319876 -389.193394098 -389.193394098 Force two-norm initial, final = 0.503174 2.14154e-06 Force max component initial, final = 0.467578 1.28011e-06 Final line search alpha, max atom move = 1 1.28011e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32758 | 0.32758 | 0.32758 | 0.0 | 77.70 Neigh | 0.035644 | 0.035644 | 0.035644 | 0.0 | 8.45 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 3.59 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.13 Other | | 0.04262 | | | 10.11 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 99 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 : 1227986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227986 -389.13374 -389.13374 143.61763 30.743656 57.380924 342.7283 -389.13374 0 1228000 -389.1351 -389.1351 -9.5628897 -8.0739927 -10.678287 -9.9363897 -389.1351 0 1228100 -389.13527 -389.13527 -0.91838478 -1.4968894 -1.2536653 -0.0045996412 -389.13527 0 1228200 -389.13528 -389.13528 -0.3020183 -0.068187721 -1.0283294 0.19046222 -389.13528 0 1228300 -389.13528 -389.13528 -0.057994972 -0.06825728 -0.038640667 -0.067086969 -389.13528 0 1228400 -389.13528 -389.13528 6.3449873e-05 0.00011406575 2.5526885e-06 7.3731181e-05 -389.13528 0 1228500 -389.13528 -389.13528 1.4734063e-05 1.6179203e-05 1.4206669e-05 1.3816317e-05 -389.13528 0 1228535 -389.13528 -389.13528 -3.7761238e-09 -1.1806744e-07 1.4116649e-07 -3.4427416e-08 -389.13528 0 Loop time of 0.416296 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 = -389.133738164 -389.135281517 -389.135281517 Force two-norm initial, final = 0.43639 1.15046e-09 Force max component initial, final = 0.407288 2.99271e-10 Final line search alpha, max atom move = 1 2.99271e-10 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33319 | 0.33319 | 0.33319 | 0.0 | 80.04 Neigh | 0.023785 | 0.023785 | 0.023785 | 0.0 | 5.71 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 3.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.14 Other | | 0.04413 | | | 10.60 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1228535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228535 -389.08976 -389.08976 90.35213 -27.875669 23.384848 275.54721 -389.08976 0 1228600 -389.09066 -389.09066 -0.46298908 -0.43275349 -0.54332134 -0.4128924 -389.09066 0 1228700 -389.09068 -389.09068 1.0517817 0.69481602 2.5700888 -0.10955972 -389.09068 0 1228800 -389.09068 -389.09068 0.93385778 1.1189477 -0.19002834 1.872654 -389.09068 0 1228900 -389.09068 -389.09068 0.027527807 -0.010119245 -0.11949005 0.21219272 -389.09068 0 1229000 -389.09068 -389.09068 5.5488975e-06 -5.7808416e-05 0.00025427974 -0.00017982463 -389.09068 0 1229100 -389.09068 -389.09068 4.7576646e-05 -1.022996e-05 0.00010617179 4.6788108e-05 -389.09068 0 1229158 -389.09068 -389.09068 1.3528043e-07 -1.6038864e-07 4.467092e-07 1.1952071e-07 -389.09068 0 Loop time of 0.6984 on 1 procs for 623 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 = -389.089755652 -389.090677407 -389.090677407 Force two-norm initial, final = 0.3458 7.09644e-09 Force max component initial, final = 0.327529 2.27977e-09 Final line search alpha, max atom move = 1 2.27977e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.591 | 0.591 | 0.591 | 0.0 | 84.62 Neigh | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.54 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 2.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.011441 | 0.011441 | 0.011441 | 0.0 | 1.64 Other | | 0.06021 | | | 8.62 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 52 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 : 1229158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229158 -389.05608 -389.05608 85.794473 9.8882547 5.6408544 241.85431 -389.05608 0 1229200 -389.05669 -389.05669 -7.533157 -24.735751 -2.3398185 4.4760984 -389.05669 0 1229300 -389.05673 -389.05673 1.212415 -0.093951066 1.9272233 1.8039727 -389.05673 0 1229400 -389.05673 -389.05673 0.56101278 0.70261373 0.91950807 0.06091655 -389.05673 0 1229500 -389.05673 -389.05673 0.34990566 0.61354673 0.26036453 0.17580573 -389.05673 0 1229600 -389.05673 -389.05673 -0.061642244 -0.043042703 -0.055646604 -0.086237426 -389.05673 0 1229700 -389.05673 -389.05673 -0.00047305381 -0.00027262833 -0.00046822055 -0.00067831257 -389.05673 0 1229712 -389.05673 -389.05673 -0.0074231361 -0.0077988555 -0.0070267737 -0.007443779 -389.05673 0 Loop time of 0.412308 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 = -389.056082239 -389.056730363 -389.056730363 Force two-norm initial, final = 0.298995 1.53368e-05 Force max component initial, final = 0.287525 9.2729e-06 Final line search alpha, max atom move = 1 9.2729e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32771 | 0.32771 | 0.32771 | 0.0 | 79.48 Neigh | 0.027094 | 0.027094 | 0.027094 | 0.0 | 6.57 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.14 Other | | 0.0424 | | | 10.28 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: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 70 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 : 1229712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229712 -389.0352 -389.0352 150.36968 182.53214 17.713197 250.86369 -389.0352 0 1229800 -389.03582 -389.03582 -2.0415602 -5.8546524 -2.9813596 2.7113312 -389.03582 0 1229900 -389.03584 -389.03584 -0.13118852 -0.85311593 0.25350076 0.2060496 -389.03584 0 1230000 -389.03584 -389.03584 0.28459422 0.24236158 0.29278175 0.31863933 -389.03584 0 1230100 -389.03584 -389.03584 -0.0046764199 -0.0037541382 -0.010663277 0.00038815552 -389.03584 0 1230200 -389.03584 -389.03584 0.016810979 0.016229205 0.016372615 0.017831118 -389.03584 0 1230300 -389.03584 -389.03584 4.9259175e-05 5.1646312e-05 4.9157719e-05 4.6973494e-05 -389.03584 0 1230330 -389.03584 -389.03584 2.5706448e-06 1.0139514e-07 4.0581184e-07 7.2047275e-06 -389.03584 0 Loop time of 0.529132 on 1 procs for 618 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 = -389.035202362 -389.035836707 -389.035836707 Force two-norm initial, final = 0.376143 1.58794e-08 Force max component initial, final = 0.29828 8.56677e-09 Final line search alpha, max atom move = 1 8.56677e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42799 | 0.42799 | 0.42799 | 0.0 | 80.89 Neigh | 0.0097218 | 0.0097218 | 0.0097218 | 0.0 | 1.84 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 5.08 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.12 Other | | 0.06375 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1230330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230330 -389.02826 -389.02826 76.994087 54.031717 8.382181 168.56836 -389.02826 0 1230400 -389.02845 -389.02845 -4.4389736 -1.1171356 -6.5285406 -5.6712447 -389.02845 0 1230500 -389.02845 -389.02845 -0.60302311 0.063350255 -2.0596347 0.18721513 -389.02845 0 1230600 -389.02846 -389.02846 -0.38443119 -0.45528244 -0.9940171 0.29600598 -389.02846 0 1230700 -389.02846 -389.02846 -0.46612381 1.3192533 0.20563556 -2.9232603 -389.02846 0 1230800 -389.02846 -389.02846 0.00288493 -0.0030378469 -0.0038313178 0.015523955 -389.02846 0 1230900 -389.02846 -389.02846 0.00020088032 0.00013554514 0.00010762496 0.00035947087 -389.02846 0 1231000 -389.02846 -389.02846 8.1212613e-05 9.4197117e-05 6.771053e-05 8.1730191e-05 -389.02846 0 1231058 -389.02846 -389.02846 1.6325606e-05 -5.7334265e-06 6.5324313e-06 4.8177812e-05 -389.02846 0 Loop time of 0.92915 on 1 procs for 728 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 = -389.028257553 -389.028455674 -389.028455674 Force two-norm initial, final = 0.212649 5.85394e-08 Force max component initial, final = 0.200479 5.7295e-08 Final line search alpha, max atom move = 1 5.7295e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82025 | 0.82025 | 0.82025 | 0.0 | 88.28 Neigh | 0.022336 | 0.022336 | 0.022336 | 0.0 | 2.40 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 2.69 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.07 Other | | 0.06075 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 48 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 : 1231058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231058 -389.03172 -389.03172 -25.225653 -132.14346 -6.6909337 63.157437 -389.03172 0 1231100 -389.0318 -389.0318 -2.0841988 -3.0567302 -5.3379679 2.1421016 -389.0318 0 1231200 -389.0318 -389.0318 -0.030382907 -0.048194368 0.0085997161 -0.051554069 -389.0318 0 1231300 -389.0318 -389.0318 -0.00043579724 -0.010771542 0.016117948 -0.0066537981 -389.0318 0 1231348 -389.0318 -389.0318 -0.0038728287 -0.0010416067 -0.010539211 -3.7668781e-05 -389.0318 0 Loop time of 0.36763 on 1 procs for 290 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 = -389.031723387 -389.031804932 -389.031804932 Force two-norm initial, final = 0.177006 1.35323e-05 Force max component initial, final = 0.15718 1.25354e-05 Final line search alpha, max atom move = 1 1.25354e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30053 | 0.30053 | 0.30053 | 0.0 | 81.75 Neigh | 0.01385 | 0.01385 | 0.01385 | 0.0 | 3.77 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 4.99 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.08 Other | | 0.03454 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1231348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231348 -389.04901 -389.04901 -10.053048 -86.497495 6.3164416 50.021909 -389.04901 0 1231400 -389.04917 -389.04917 -0.97611082 -0.49357037 -1.7789978 -0.65576428 -389.04917 0 1231500 -389.04917 -389.04917 0.048274919 0.057076797 0.07658698 0.01116098 -389.04917 0 1231600 -389.04917 -389.04917 2.16297e-05 -0.0097200435 0.00084370811 0.0089412245 -389.04917 0 1231700 -389.04917 -389.04917 -3.169413e-06 1.9666055e-06 -1.6587815e-05 5.1129708e-06 -389.04917 0 1231800 -389.04917 -389.04917 3.0289563e-08 -8.5924245e-08 1.3995347e-07 3.6839463e-08 -389.04917 0 1231900 -389.04917 -389.04917 1.2138709e-08 9.4638814e-09 1.5647132e-08 1.1305115e-08 -389.04917 0 1231998 -389.04917 -389.04917 3.7917195e-10 4.0779569e-10 3.1535294e-09 -2.4238092e-09 -389.04917 0 Loop time of 0.798564 on 1 procs for 650 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 = -389.049014001 -389.049173868 -389.049173868 Force two-norm initial, final = 0.129425 5.02518e-12 Force max component initial, final = 0.102883 3.75078e-12 Final line search alpha, max atom move = 1 3.75078e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65525 | 0.65525 | 0.65525 | 0.0 | 82.05 Neigh | 0.015441 | 0.015441 | 0.015441 | 0.0 | 1.93 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 1.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.08 Other | | 0.1138 | | | 14.25 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1231998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231998 -389.07808 -389.07808 7.5926112 60.332399 4.9492778 -42.503843 -389.07808 0 1232000 -389.0781 -389.0781 33.761949 -3.8387585 35.90107 69.223537 -389.0781 0 1232100 -389.07831 -389.07831 0.00818434 0.48995854 0.20407236 -0.66947788 -389.07831 0 1232200 -389.07831 -389.07831 0.0038501364 0.0052298714 0.0033375654 0.0029829724 -389.07831 0 1232300 -389.07831 -389.07831 0.0001027503 -0.00013337035 0.00021296956 0.00022865168 -389.07831 0 1232400 -389.07831 -389.07831 1.5940743e-10 5.0331526e-07 3.4507944e-07 -8.4791648e-07 -389.07831 0 1232448 -389.07831 -389.07831 -5.1703906e-07 -2.1057047e-06 4.7719786e-07 7.7389674e-08 -389.07831 0 Loop time of 0.299727 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078084419 -389.078309702 -389.078309702 Force two-norm initial, final = 0.106651 2.76264e-09 Force max component initial, final = 0.0717606 2.50447e-09 Final line search alpha, max atom move = 1 2.50447e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25159 | 0.25159 | 0.25159 | 0.0 | 83.94 Neigh | 0.0050519 | 0.0050519 | 0.0050519 | 0.0 | 1.69 Comm | 0.0099113 | 0.0099113 | 0.0099113 | 0.0 | 3.31 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.14 Other | | 0.03263 | | | 10.89 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 16 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 : 1232448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232448 -389.11645 -389.11645 -106.26623 -47.43858 -46.425958 -224.93415 -389.11645 0 1232500 -389.11724 -389.11724 -2.5356739 -6.1829203 1.0756911 -2.4997926 -389.11724 0 1232600 -389.11726 -389.11726 -0.30562499 -0.37494526 -0.38310549 -0.15882421 -389.11726 0 1232700 -389.11726 -389.11726 -0.22431326 -0.24309653 -0.20434548 -0.22549779 -389.11726 0 1232800 -389.11726 -389.11726 0.0091409 -0.082088512 0.19204455 -0.082533342 -389.11726 0 1232900 -389.11726 -389.11726 0.00032531779 -5.6459633e-05 -0.0022617701 0.0032941831 -389.11726 0 1233000 -389.11726 -389.11726 1.7494371e-06 4.1904615e-05 0.00029703039 -0.0003336867 -389.11726 0 1233100 -389.11726 -389.11726 1.0833892e-06 -1.6370953e-06 -1.9106179e-05 2.3993442e-05 -389.11726 0 1233170 -389.11726 -389.11726 -2.5509135e-07 -1.8503894e-08 -8.8249511e-07 1.3572495e-07 -389.11726 0 Loop time of 0.56404 on 1 procs for 722 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 = -389.116449362 -389.117264316 -389.117264316 Force two-norm initial, final = 0.295178 1.18847e-09 Force max component initial, final = 0.267541 1.04944e-09 Final line search alpha, max atom move = 1 1.04944e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4915 | 0.4915 | 0.4915 | 0.0 | 87.14 Neigh | 0.010374 | 0.010374 | 0.010374 | 0.0 | 1.84 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 2.64 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.11 Other | | 0.04648 | | | 8.24 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1233170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233170 -389.16613 -389.16613 -134.39736 -67.286813 -64.729586 -271.17568 -389.16613 0 1233200 -389.16733 -389.16733 -34.891947 -23.253816 -47.970516 -33.451508 -389.16733 0 1233300 -389.16738 -389.16738 15.953217 37.988771 3.2315444 6.6393367 -389.16738 0 1233400 -389.16738 -389.16738 0.07898629 0.08601192 0.067729868 0.083217082 -389.16738 0 1233500 -389.16738 -389.16738 0.048823676 0.037533354 0.058406744 0.050530929 -389.16738 0 1233600 -389.16738 -389.16738 -0.00024091122 -0.00016829396 0.00072147271 -0.0012759124 -389.16738 0 1233700 -389.16738 -389.16738 -1.4291413e-06 6.038848e-05 -0.00010935589 4.4679985e-05 -389.16738 0 1233800 -389.16738 -389.16738 -5.8466926e-06 -1.1339348e-05 5.6046173e-06 -1.1805347e-05 -389.16738 0 1233900 -389.16738 -389.16738 -3.5877585e-08 -2.6978482e-08 -5.0494887e-08 -3.0159386e-08 -389.16738 0 1234000 -389.16738 -389.16738 7.5334859e-09 8.9214121e-09 8.4702988e-09 5.2087467e-09 -389.16738 0 1234074 -389.16738 -389.16738 -4.3650767e-09 -1.2248051e-08 3.0706937e-09 -3.917873e-09 -389.16738 0 Loop time of 0.732784 on 1 procs for 904 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 = -389.166127443 -389.167384643 -389.167384643 Force two-norm initial, final = 0.361917 1.7289e-11 Force max component initial, final = 0.32249 1.45634e-11 Final line search alpha, max atom move = 1 1.45634e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60347 | 0.60347 | 0.60347 | 0.0 | 82.35 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 2.40 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.13 Other | | 0.09044 | | | 12.34 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1234074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234074 -389.22241 -389.22241 -135.76621 -43.338899 -74.832618 -289.12711 -389.22241 0 1234100 -389.22389 -389.22389 2.2663214 1.6464508 5.6911565 -0.53864316 -389.22389 0 1234200 -389.22397 -389.22397 -1.7670554 -0.71107078 0.047301828 -4.6373973 -389.22397 0 1234300 -389.22397 -389.22397 -0.84171055 -1.3818892 -1.0305683 -0.11267412 -389.22397 0 1234400 -389.22397 -389.22397 -1.4998894 -2.3507189 -0.78857656 -1.3603727 -389.22397 0 1234500 -389.22398 -389.22398 0.34555078 0.20527845 0.55732835 0.27404554 -389.22398 0 1234600 -389.22398 -389.22398 -0.02883902 -0.02832793 -0.029179384 -0.029009746 -389.22398 0 1234682 -389.22398 -389.22398 0.044350513 0.052197149 0.016018644 0.064835746 -389.22398 0 Loop time of 0.370118 on 1 procs for 608 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 = -389.22241373 -389.223975626 -389.223975626 Force two-norm initial, final = 0.383721 0.000101685 Force max component initial, final = 0.343771 7.7091e-05 Final line search alpha, max atom move = 1 7.7091e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30589 | 0.30589 | 0.30589 | 0.0 | 82.65 Neigh | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.70 Comm | 0.012487 | 0.012487 | 0.012487 | 0.0 | 3.37 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.14 Other | | 0.03739 | | | 10.10 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: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1234682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234682 -389.28065 -389.28065 -238.17486 -104.59302 -89.030423 -520.90115 -389.28065 0 1234700 -389.28344 -389.28344 28.991168 89.99172 -2.0216849 -0.99653181 -389.28344 0 1234800 -389.28412 -389.28412 0.35466307 -8.4281467 2.2435737 7.2485623 -389.28412 0 1234900 -389.28414 -389.28414 -0.38301527 -0.13254286 -0.34911104 -0.66739189 -389.28414 0 1235000 -389.28414 -389.28414 -0.75312857 -0.670261 -0.32394755 -1.2651772 -389.28414 0 1235100 -389.28414 -389.28414 -0.38179161 -0.25651509 -0.59734014 -0.29151959 -389.28414 0 1235200 -389.28414 -389.28414 -0.096895455 0.049644997 -0.23676531 -0.10356605 -389.28414 0 1235300 -389.28414 -389.28414 -0.042234216 -0.044532791 -0.038147571 -0.044022287 -389.28414 0 1235400 -389.28414 -389.28414 -0.14181238 -0.14692651 -0.11449935 -0.16401127 -389.28414 0 1235500 -389.28414 -389.28414 5.0545382e-06 -0.00015063119 0.00041516257 -0.00024936777 -389.28414 0 1235600 -389.28414 -389.28414 -1.6774693e-05 -1.7334087e-05 -1.7027599e-05 -1.5962392e-05 -389.28414 0 1235700 -389.28414 -389.28414 2.2352994e-07 2.0366306e-07 2.8506741e-07 1.8185935e-07 -389.28414 0 1235800 -389.28414 -389.28414 1.8102387e-09 1.0309944e-09 7.9659856e-10 3.6031232e-09 -389.28414 0 1235880 -389.28414 -389.28414 -1.4145935e-09 -1.3651781e-09 -3.2463549e-09 3.6775251e-10 -389.28414 0 Loop time of 0.826874 on 1 procs for 1198 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 = -389.280649095 -389.284142341 -389.284142341 Force two-norm initial, final = 0.661224 4.7024e-12 Force max component initial, final = 0.619226 3.85705e-12 Final line search alpha, max atom move = 1 3.85705e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6835 | 0.6835 | 0.6835 | 0.0 | 82.66 Neigh | 0.032693 | 0.032693 | 0.032693 | 0.0 | 3.95 Comm | 0.027195 | 0.027195 | 0.027195 | 0.0 | 3.29 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.14 Other | | 0.08213 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235880 -389.34196 -389.34196 -226.20703 -90.704465 -88.097277 -499.81934 -389.34196 0 1235900 -389.34463 -389.34463 -110.78107 -124.68878 -96.613982 -111.04046 -389.34463 0 1236000 -389.34505 -389.34505 5.0018013 9.8741299 3.119923 2.011351 -389.34505 0 1236100 -389.34506 -389.34506 1.4819937 1.6947444 3.5354958 -0.78425916 -389.34506 0 1236200 -389.34506 -389.34506 2.1270392 0.24698413 5.5085639 0.62556958 -389.34506 0 1236300 -389.34507 -389.34507 0.38127897 0.36379439 0.32725703 0.45278549 -389.34507 0 1236400 -389.34507 -389.34507 0.013492877 0.064159751 -0.016667503 -0.0070136169 -389.34507 0 1236500 -389.34507 -389.34507 0.023168606 0.0991621 -0.0046445392 -0.025011742 -389.34507 0 1236600 -389.34507 -389.34507 0.0051908747 0.0056956801 0.0053445087 0.0045324352 -389.34507 0 1236680 -389.34507 -389.34507 0.00014342848 0.00021783335 0.00022237968 -9.927576e-06 -389.34507 0 Loop time of 1.03245 on 1 procs for 800 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 = -389.341955506 -389.345072876 -389.345072876 Force two-norm initial, final = 0.634573 7.81183e-07 Force max component initial, final = 0.593913 2.64131e-07 Final line search alpha, max atom move = 1 2.64131e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78864 | 0.78864 | 0.78864 | 0.0 | 76.39 Neigh | 0.10632 | 0.10632 | 0.10632 | 0.0 | 10.30 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 1.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.08 Other | | 0.1173 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1236680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236680 -389.39408 -389.39408 -157.28031 -67.751658 -62.231752 -341.85752 -389.39408 0 1236700 -389.39563 -389.39563 11.110864 33.437711 46.67547 -46.78059 -389.39563 0 1236800 -389.39585 -389.39585 -0.40155393 2.6488236 -0.13548702 -3.7179984 -389.39585 0 1236900 -389.39585 -389.39585 0.72281584 0.87404303 0.12969179 1.1647127 -389.39585 0 1237000 -389.39585 -389.39585 0.099058234 0.15574172 0.11015644 0.031276545 -389.39585 0 1237100 -389.39585 -389.39585 -0.020037611 0.081434418 -0.22543289 0.083885644 -389.39585 0 1237200 -389.39585 -389.39585 -0.0017788459 -0.0016139548 -0.0018983749 -0.001824208 -389.39585 0 1237300 -389.39585 -389.39585 -8.4992817e-05 -8.5584928e-05 -8.8193723e-05 -8.1199802e-05 -389.39585 0 1237400 -389.39585 -389.39585 -3.7355664e-05 -3.8933974e-05 -3.6340598e-05 -3.679242e-05 -389.39585 0 1237419 -389.39585 -389.39585 2.6307376e-08 1.5545855e-07 -2.3678039e-07 1.6024396e-07 -389.39585 0 Loop time of 0.530451 on 1 procs for 739 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394078619 -389.395854968 -389.395854968 Force two-norm initial, final = 0.441432 4.29533e-09 Force max component initial, final = 0.406069 9.52768e-10 Final line search alpha, max atom move = 1 9.52768e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41571 | 0.41571 | 0.41571 | 0.0 | 78.37 Neigh | 0.03957 | 0.03957 | 0.03957 | 0.0 | 7.46 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 3.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.15 Other | | 0.05494 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 122 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 : 1237419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237419 -389.42649 -389.42649 -67.644116 -50.756877 -11.432372 -140.7431 -389.42649 0 1237500 -389.42708 -389.42708 4.6069407 1.5531647 7.1661293 5.101528 -389.42708 0 1237600 -389.42709 -389.42709 -0.11023682 -0.10959569 0.0048505387 -0.2259653 -389.42709 0 1237700 -389.42709 -389.42709 -0.018884373 -0.045178241 -0.034459474 0.022984598 -389.42709 0 1237768 -389.42709 -389.42709 -0.0076218129 -0.013878348 -0.01804849 0.0090613996 -389.42709 0 Loop time of 0.342719 on 1 procs for 349 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 = -389.426488587 -389.427085619 -389.427085619 Force two-norm initial, final = 0.197537 3.21663e-05 Force max component initial, final = 0.167139 2.14307e-05 Final line search alpha, max atom move = 1 2.14307e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23531 | 0.23531 | 0.23531 | 0.0 | 68.66 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 9.64 Comm | 0.022158 | 0.022158 | 0.022158 | 0.0 | 6.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.10 Other | | 0.05184 | | | 15.13 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1237768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237768 -389.4334 -389.4334 -23.77663 -47.424077 29.747704 -53.653516 -389.4334 0 1237800 -389.43347 -389.43347 3.0879333 4.8426335 1.9693549 2.4518115 -389.43347 0 1237900 -389.43348 -389.43348 -1.1819784 -0.47859758 -1.4417376 -1.6255999 -389.43348 0 1238000 -389.43348 -389.43348 -0.65993194 -0.96029466 -0.80120966 -0.2182915 -389.43348 0 1238100 -389.43348 -389.43348 -0.82120121 -0.27151306 -1.3341076 -0.85798299 -389.43348 0 1238200 -389.43348 -389.43348 -0.20252447 0.25721669 -0.56768941 -0.29710069 -389.43348 0 1238300 -389.43348 -389.43348 -0.1597086 -0.099876569 -0.27932799 -0.099921251 -389.43348 0 1238400 -389.43348 -389.43348 -0.049130802 -0.024088602 -0.089521863 -0.033781942 -389.43348 0 1238500 -389.43348 -389.43348 -0.034131189 -0.034604356 -0.03498752 -0.03280169 -389.43348 0 1238600 -389.43348 -389.43348 -0.00163065 -0.0019040642 -0.0016308438 -0.0013570421 -389.43348 0 1238700 -389.43348 -389.43348 -0.00016500877 -3.2382766e-06 -0.00029415898 -0.00019762907 -389.43348 0 1238800 -389.43348 -389.43348 -0.00011540054 -0.00016612926 -7.5887068e-05 -0.0001041853 -389.43348 0 1238900 -389.43348 -389.43348 2.8791256e-07 2.7466931e-06 -1.7242074e-06 -1.5874808e-07 -389.43348 0 1239000 -389.43348 -389.43348 -3.325503e-09 -7.6372383e-08 9.728163e-09 5.6667711e-08 -389.43348 0 1239100 -389.43348 -389.43348 7.4402307e-10 1.7008123e-09 -2.0314869e-09 2.5627438e-09 -389.43348 0 1239115 -389.43348 -389.43348 1.1049286e-09 1.66559e-09 1.6681132e-09 -1.8917314e-11 -389.43348 0 Loop time of 1.10003 on 1 procs for 1347 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 = -389.433396315 -389.433477732 -389.433477732 Force two-norm initial, final = 0.095458 3.46228e-12 Force max component initial, final = 0.0637092 1.98048e-12 Final line search alpha, max atom move = 1 1.98048e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94202 | 0.94202 | 0.94202 | 0.0 | 85.64 Neigh | 0.0075564 | 0.0075564 | 0.0075564 | 0.0 | 0.69 Comm | 0.041092 | 0.041092 | 0.041092 | 0.0 | 3.74 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.12 Other | | 0.1078 | | | 9.80 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1239115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239115 -389.41314 -389.41314 53.555502 29.526044 91.207759 39.932702 -389.41314 0 1239200 -389.41354 -389.41354 -0.36248782 -1.0095781 0.35282684 -0.43071217 -389.41354 0 1239300 -389.41354 -389.41354 0.093106336 0.028611382 0.0613717 0.18933592 -389.41354 0 1239400 -389.41354 -389.41354 -0.031327994 -0.020772625 -0.12324818 0.050036825 -389.41354 0 1239500 -389.41354 -389.41354 -0.0002218613 -0.011153002 0.034610969 -0.024123551 -389.41354 0 1239552 -389.41354 -389.41354 0.00027385064 -0.0033921509 0.0020971843 0.0021165185 -389.41354 0 Loop time of 0.305713 on 1 procs for 437 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 = -389.413136863 -389.413544948 -389.413544948 Force two-norm initial, final = 0.148676 9.05305e-06 Force max component initial, final = 0.108294 4.02804e-06 Final line search alpha, max atom move = 1 4.02804e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25573 | 0.25573 | 0.25573 | 0.0 | 83.65 Neigh | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 1.60 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.38 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.15 Other | | 0.03422 | | | 11.19 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 13 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 : 1239552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239552 -389.36237 -389.36237 165.56201 116.10224 104.75078 275.83301 -389.36237 0 1239600 -389.36436 -389.36436 14.176866 15.012809 20.738212 6.779577 -389.36436 0 1239700 -389.36437 -389.36437 -0.10097512 -0.4170368 -0.026211952 0.1403234 -389.36437 0 1239800 -389.36438 -389.36438 -0.00917387 -0.013372039 -0.012190727 -0.0019588444 -389.36438 0 1239900 -389.36438 -389.36438 -0.00059467722 -0.0045395368 -0.0051648173 0.0079203225 -389.36438 0 1240000 -389.36438 -389.36438 -0.0036687231 -0.0069876119 0.0063731251 -0.010391683 -389.36438 0 1240100 -389.36438 -389.36438 5.8570368e-05 1.7210943e-05 0.00018451785 -2.6017688e-05 -389.36438 0 1240191 -389.36438 -389.36438 2.0820221e-06 6.3886894e-07 2.0744049e-06 3.5327925e-06 -389.36438 0 Loop time of 0.46476 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362374028 -389.364375471 -389.364375471 Force two-norm initial, final = 0.416811 9.23931e-09 Force max component initial, final = 0.327529 4.19512e-09 Final line search alpha, max atom move = 1 4.19512e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37879 | 0.37879 | 0.37879 | 0.0 | 81.50 Neigh | 0.017801 | 0.017801 | 0.017801 | 0.0 | 3.83 Comm | 0.016138 | 0.016138 | 0.016138 | 0.0 | 3.47 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.15 Other | | 0.05119 | | | 11.01 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1240191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240191 -389.28355 -389.28355 243.40517 139.15185 92.078644 498.98502 -389.28355 0 1240200 -389.28705 -389.28705 -361.13989 -338.94071 -353.81 -390.66898 -389.28705 0 1240300 -389.28764 -389.28764 8.4813261 8.7798267 12.157157 4.5069946 -389.28764 0 1240400 -389.28765 -389.28765 -0.18668019 -0.045861997 -0.25241928 -0.26175929 -389.28765 0 1240500 -389.28765 -389.28765 0.12897714 0.05179423 0.22094684 0.11419034 -389.28765 0 1240600 -389.28765 -389.28765 -0.002889795 -0.0015192673 -0.0035197511 -0.0036303667 -389.28765 0 1240700 -389.28765 -389.28765 -0.00041243758 -0.00039669054 -0.00045371073 -0.00038691147 -389.28765 0 1240777 -389.28765 -389.28765 1.7496853e-05 9.963744e-05 -2.701217e-05 -2.0134709e-05 -389.28765 0 Loop time of 0.494831 on 1 procs for 586 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 = -389.283546111 -389.287652426 -389.287652426 Force two-norm initial, final = 0.673267 1.37256e-07 Force max component initial, final = 0.592622 1.18383e-07 Final line search alpha, max atom move = 1 1.18383e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39719 | 0.39719 | 0.39719 | 0.0 | 80.27 Neigh | 0.030468 | 0.030468 | 0.030468 | 0.0 | 6.16 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0040553 | 0.0040553 | 0.0040553 | 0.0 | 0.82 Other | | 0.04716 | | | 9.53 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1240777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240777 -389.18383 -389.18383 326.43354 168.48798 127.77743 683.0352 -389.18383 0 1240800 -389.18984 -389.18984 18.16569 -86.325263 47.636059 93.186275 -389.18984 0 1240900 -389.1902 -389.1902 0.3007866 -3.3214519 4.1199738 0.10383794 -389.1902 0 1241000 -389.19021 -389.19021 0.65952204 0.34150798 0.5295239 1.1075342 -389.19021 0 1241100 -389.19021 -389.19021 0.20438951 0.047021224 0.21431924 0.35182807 -389.19021 0 1241200 -389.19021 -389.19021 0.061490399 -0.096378351 0.12166772 0.15918183 -389.19021 0 1241300 -389.19021 -389.19021 0.18611201 0.31046396 0.08694697 0.16092509 -389.19021 0 1241400 -389.19021 -389.19021 0.08966225 0.11665895 0.097656526 0.054671274 -389.19021 0 1241500 -389.19021 -389.19021 0.012176532 0.031213287 0.041559699 -0.03624339 -389.19021 0 1241600 -389.19021 -389.19021 0.0015961068 -0.0050258619 -0.00017483821 0.0099890204 -389.19021 0 1241612 -389.19021 -389.19021 -0.007469406 -0.0063289776 -0.016049376 -2.9864147e-05 -389.19021 0 Loop time of 0.627467 on 1 procs for 835 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 = -389.183828578 -389.190210434 -389.190210434 Force two-norm initial, final = 0.902442 2.05222e-05 Force max component initial, final = 0.811449 1.90734e-05 Final line search alpha, max atom move = 1 1.90734e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51795 | 0.51795 | 0.51795 | 0.0 | 82.55 Neigh | 0.027306 | 0.027306 | 0.027306 | 0.0 | 4.35 Comm | 0.020137 | 0.020137 | 0.020137 | 0.0 | 3.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.06109 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241612 -389.07275 -389.07275 332.86168 146.27827 82.33592 769.97084 -389.07275 0 1241700 -389.08045 -389.08045 -10.848479 -0.46363061 -39.256348 7.1745435 -389.08045 0 1241800 -389.08049 -389.08049 1.9373124 -0.069772328 4.1904531 1.6912563 -389.08049 0 1241900 -389.08049 -389.08049 1.6204386 1.8233008 1.0091176 2.0288975 -389.08049 0 1242000 -389.0805 -389.0805 -1.1022009 0.77111039 3.5643862 -7.6420993 -389.0805 0 1242100 -389.0805 -389.0805 -0.25485159 -0.30858935 -0.22059132 -0.23537411 -389.0805 0 1242200 -389.0805 -389.0805 -0.013405875 -0.015811875 0.0034545418 -0.027860291 -389.0805 0 1242300 -389.0805 -389.0805 -0.012998789 0.00067289218 -0.01657408 -0.023095179 -389.0805 0 1242400 -389.0805 -389.0805 -0.00061592464 -0.00039295985 0.00021178678 -0.0016666009 -389.0805 0 1242500 -389.0805 -389.0805 4.1665769e-07 -2.6802695e-07 8.6675002e-07 6.5125e-07 -389.0805 0 1242554 -389.0805 -389.0805 -2.6407218e-08 -4.8916284e-08 2.4354775e-08 -5.4660145e-08 -389.0805 0 Loop time of 0.805615 on 1 procs for 942 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 = -389.072752059 -389.080496517 -389.080496517 Force two-norm initial, final = 0.98983 2.5363e-10 Force max component initial, final = 0.9151 6.49526e-11 Final line search alpha, max atom move = 1 6.49526e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62914 | 0.62914 | 0.62914 | 0.0 | 78.09 Neigh | 0.025326 | 0.025326 | 0.025326 | 0.0 | 3.14 Comm | 0.035697 | 0.035697 | 0.035697 | 0.0 | 4.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.12 Other | | 0.1143 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1242554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242554 -388.96102 -388.96102 354.74654 166.78937 84.983808 812.46646 -388.96102 0 1242600 -388.96948 -388.96948 2.4272679 8.8653831 -10.93456 9.3509809 -388.96948 0 1242700 -388.96995 -388.96995 -18.561927 -5.7868779 -15.214876 -34.684028 -388.96995 0 1242800 -388.96996 -388.96996 1.3210806 1.6862436 1.189545 1.0874532 -388.96996 0 1242900 -388.96997 -388.96997 0.020293711 -0.030272503 0.10530916 -0.014155527 -388.96997 0 1243000 -388.96997 -388.96997 -0.047223135 -0.047412692 -0.058146214 -0.036110498 -388.96997 0 1243100 -388.96997 -388.96997 -0.00045653169 -0.00044792729 -0.00043457968 -0.0004870881 -388.96997 0 1243178 -388.96997 -388.96997 -0.00018827598 -0.00043473066 -2.5261552e-05 -0.00010483574 -388.96997 0 Loop time of 0.636104 on 1 procs for 624 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 = -388.961021806 -388.969966082 -388.969966082 Force two-norm initial, final = 1.0406 5.40185e-07 Force max component initial, final = 0.966077 5.1733e-07 Final line search alpha, max atom move = 1 5.1733e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4933 | 0.4933 | 0.4933 | 0.0 | 77.55 Neigh | 0.066941 | 0.066941 | 0.066941 | 0.0 | 10.52 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 2.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05916 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243178 -388.86268 -388.86268 381.75597 253.23574 70.553043 821.47912 -388.86268 0 1243200 -388.87086 -388.87086 -59.374321 -45.977003 -3.4731286 -128.67283 -388.87086 0 1243300 -388.87289 -388.87289 -5.2774144 7.7735034 24.612976 -48.218723 -388.87289 0 1243400 -388.87312 -388.87312 -0.15475241 0.99798818 -1.3263529 -0.13589256 -388.87312 0 1243500 -388.87323 -388.87323 0.40550043 0.95839149 -0.8569631 1.1150729 -388.87323 0 1243600 -388.87323 -388.87323 1.4246203 -0.079276306 2.0301588 2.3229785 -388.87323 0 1243700 -388.87323 -388.87323 0.56638209 0.84285773 -0.10337363 0.95966217 -388.87323 0 1243800 -388.87323 -388.87323 0.39236569 0.47278748 0.07384215 0.63046743 -388.87323 0 1243900 -388.87323 -388.87323 0.093897142 0.12011099 0.15551798 0.0060624497 -388.87323 0 1244000 -388.87323 -388.87323 0.0040356961 0.017707974 0.012589617 -0.018190503 -388.87323 0 1244100 -388.87323 -388.87323 0.00049397159 -0.00068973679 0.00019719511 0.0019744564 -388.87323 0 1244118 -388.87323 -388.87323 0.00024209036 0.00023346889 0.00040209166 9.0710522e-05 -388.87323 0 Loop time of 0.621127 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.862675773 -388.873228831 -388.873228831 Force two-norm initial, final = 1.06821 1.18151e-06 Force max component initial, final = 0.977455 4.78974e-07 Final line search alpha, max atom move = 1 4.78974e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48832 | 0.48832 | 0.48832 | 0.0 | 78.62 Neigh | 0.047336 | 0.047336 | 0.047336 | 0.0 | 7.62 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.61 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.15 Other | | 0.06197 | | | 9.98 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 147 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244118 -388.91196 -388.91196 -256.95551 -101.45518 -239.77484 -429.63651 -388.91196 0 1244200 -388.91551 -388.91551 20.145404 36.196101 13.765892 10.474219 -388.91551 0 1244300 -388.91561 -388.91561 4.035645 5.6415393 3.2480529 3.2173427 -388.91561 0 1244400 -388.91562 -388.91562 -0.076231078 -0.048555782 0.1748259 -0.35496335 -388.91562 0 1244500 -388.91562 -388.91562 -0.60440114 -0.46104838 -0.60593875 -0.74621627 -388.91562 0 1244600 -388.91562 -388.91562 -0.031914607 0.035316454 -0.088655435 -0.04240484 -388.91562 0 1244693 -388.91562 -388.91562 0.015552638 0.025449272 0.012007063 0.0092015783 -388.91562 0 Loop time of 0.375839 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911957957 -388.915618597 -388.915618597 Force two-norm initial, final = 0.614164 3.72101e-05 Force max component initial, final = 0.51172 3.02866e-05 Final line search alpha, max atom move = 1 3.02866e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2935 | 0.2935 | 0.2935 | 0.0 | 78.09 Neigh | 0.031379 | 0.031379 | 0.031379 | 0.0 | 8.35 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 3.62 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.14 Other | | 0.03673 | | | 9.77 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1244693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244693 -388.82779 -388.82779 400.43724 287.89824 120.85939 792.5541 -388.82779 0 1244700 -388.83256 -388.83256 41.172488 26.81469 15.030192 81.67258 -388.83256 0 1244800 -388.83727 -388.83727 -58.916783 -58.032843 -72.532992 -46.184513 -388.83727 0 1244900 -388.83741 -388.83741 -0.70981637 -5.9836281 -1.6444862 5.4986653 -388.83741 0 1245000 -388.83742 -388.83742 -0.25309772 -1.620885 1.1581079 -0.29651607 -388.83742 0 1245100 -388.83742 -388.83742 0.054290362 0.065727413 0.025609439 0.071534234 -388.83742 0 1245200 -388.83742 -388.83742 0.0070801165 0.010734131 0.0044126148 0.0060936032 -388.83742 0 1245300 -388.83742 -388.83742 0.0017368337 0.0012186405 0.0025783607 0.0014134998 -388.83742 0 1245400 -388.83742 -388.83742 9.7127254e-06 1.0282629e-05 9.996654e-06 8.8588934e-06 -388.83742 0 1245500 -388.83742 -388.83742 -1.3919858e-08 -8.4245783e-09 -1.4784513e-08 -1.8550483e-08 -388.83742 0 1245530 -388.83742 -388.83742 -3.1066517e-09 -1.0693404e-08 -4.428651e-09 5.8020999e-09 -388.83742 0 Loop time of 0.557534 on 1 procs for 837 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 = -388.827794266 -388.8374188 -388.8374188 Force two-norm initial, final = 1.04925 1.78048e-11 Force max component initial, final = 0.943336 1.2739e-11 Final line search alpha, max atom move = 1 1.2739e-11 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44106 | 0.44106 | 0.44106 | 0.0 | 79.11 Neigh | 0.038821 | 0.038821 | 0.038821 | 0.0 | 6.96 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 3.56 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.05683 | | | 10.19 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: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 118 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 : 1245530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245530 -388.77025 -388.77025 229.37995 148.25568 52.305672 487.5785 -388.77025 0 1245600 -388.77451 -388.77451 -0.58691814 0.53463524 -3.3537801 1.0583905 -388.77451 0 1245700 -388.77461 -388.77461 -0.43701761 -1.8400468 -1.8876022 2.4165962 -388.77461 0 1245800 -388.77461 -388.77461 0.094007963 0.29605818 0.074105121 -0.088139414 -388.77461 0 1245900 -388.77461 -388.77461 0.00074098265 0.0086882155 0.001196857 -0.0076621245 -388.77461 0 1246000 -388.77461 -388.77461 5.1764377e-05 4.4952494e-05 4.4884647e-05 6.545599e-05 -388.77461 0 1246100 -388.77461 -388.77461 1.949502e-05 3.1372835e-06 5.251777e-05 2.8300078e-06 -388.77461 0 1246200 -388.77461 -388.77461 -3.4952915e-08 -3.4722204e-08 -4.1233614e-08 -2.8902926e-08 -388.77461 0 1246300 -388.77461 -388.77461 -1.174311e-08 -1.9537298e-08 -1.1426241e-08 -4.2657918e-09 -388.77461 0 1246309 -388.77461 -388.77461 8.0342949e-09 1.1945776e-08 8.6926805e-09 3.4644287e-09 -388.77461 0 Loop time of 0.540636 on 1 procs for 779 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 = -388.770253552 -388.774607289 -388.774607289 Force two-norm initial, final = 0.64106 2.39617e-11 Force max component initial, final = 0.580863 1.42377e-11 Final line search alpha, max atom move = 1 1.42377e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43384 | 0.43384 | 0.43384 | 0.0 | 80.25 Neigh | 0.037972 | 0.037972 | 0.037972 | 0.0 | 7.02 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.04995 | | | 9.24 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 116 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 : 1246309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246309 -388.72124 -388.72124 201.35561 158.48083 54.537736 391.04826 -388.72124 0 1246400 -388.72461 -388.72461 37.815896 40.387453 38.808581 34.251654 -388.72461 0 1246500 -388.72468 -388.72468 0.28307028 1.0976327 -0.72998457 0.48156266 -388.72468 0 1246600 -388.72468 -388.72468 -0.58511208 -1.081407 -0.60527267 -0.068656581 -388.72468 0 1246700 -388.72468 -388.72468 0.096768511 0.03609566 0.078175235 0.17603464 -388.72468 0 1246800 -388.72468 -388.72468 0.088641704 0.30303427 0.061189044 -0.098298199 -388.72468 0 1246900 -388.72468 -388.72468 0.094356256 0.083690411 0.071185685 0.12819267 -388.72468 0 1247000 -388.72468 -388.72468 0.046829153 -0.0059881096 0.13398879 0.012486781 -388.72468 0 1247100 -388.72468 -388.72468 -0.0077302239 -0.0091579457 -0.0030741699 -0.010958556 -388.72468 0 1247158 -388.72468 -388.72468 -0.0015367286 -0.0016178917 -0.0058885022 0.0028962081 -388.72468 0 Loop time of 0.666946 on 1 procs for 849 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 = -388.721237594 -388.724680857 -388.724680857 Force two-norm initial, final = 0.532189 1.56232e-05 Force max component initial, final = 0.466094 7.02296e-06 Final line search alpha, max atom move = 1 7.02296e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5602 | 0.5602 | 0.5602 | 0.0 | 83.99 Neigh | 0.029189 | 0.029189 | 0.029189 | 0.0 | 4.38 Comm | 0.019435 | 0.019435 | 0.019435 | 0.0 | 2.91 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.05718 | | | 8.57 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 94 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 : 1247158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247158 -388.687 -388.687 217.10898 266.46922 60.519621 324.3381 -388.687 0 1247200 -388.68966 -388.68966 9.6130544 6.0759553 14.44197 8.3212382 -388.68966 0 1247300 -388.69009 -388.69009 -4.6676333 -6.4516071 -3.6575591 -3.8937337 -388.69009 0 1247400 -388.69009 -388.69009 -0.4204803 -0.21247362 -0.34399287 -0.70497441 -388.69009 0 1247500 -388.6901 -388.6901 -0.16945209 -0.070066449 -0.47016751 0.031877675 -388.6901 0 1247600 -388.6901 -388.6901 0.021549706 0.1008571 -0.03462187 -0.0015861147 -388.6901 0 1247700 -388.6901 -388.6901 -1.2074259e-05 0.0010729832 -0.00030165114 -0.00080755488 -388.6901 0 1247800 -388.6901 -388.6901 1.584713e-07 -2.0298642e-06 6.9501077e-07 1.8102673e-06 -388.6901 0 1247900 -388.6901 -388.6901 -1.053267e-08 2.3329721e-09 -1.5541992e-08 -1.8388991e-08 -388.6901 0 1248000 -388.6901 -388.6901 -9.5642817e-09 -1.1822138e-08 -7.0224641e-09 -9.8482433e-09 -388.6901 0 1248100 -388.6901 -388.6901 5.1155066e-09 6.2131374e-09 4.7377956e-09 4.3955867e-09 -388.6901 0 1248104 -388.6901 -388.6901 6.0535217e-09 7.4503619e-09 7.016265e-09 3.6939381e-09 -388.6901 0 Loop time of 0.588403 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687000853 -388.690095111 -388.690095111 Force two-norm initial, final = 0.523431 1.32828e-11 Force max component initial, final = 0.386773 8.88799e-12 Final line search alpha, max atom move = 1 8.88799e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48269 | 0.48269 | 0.48269 | 0.0 | 82.03 Neigh | 0.022907 | 0.022907 | 0.022907 | 0.0 | 3.89 Comm | 0.020209 | 0.020209 | 0.020209 | 0.0 | 3.43 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.15 Other | | 0.06151 | | | 10.45 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: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248104 -388.67025 -388.67025 221.92401 380.9099 52.463281 232.39885 -388.67025 0 1248200 -388.67265 -388.67265 36.23439 58.328521 17.448755 32.925894 -388.67265 0 1248300 -388.67269 -388.67269 -0.098809695 -0.26293012 -0.64475328 0.61125431 -388.67269 0 1248400 -388.67269 -388.67269 -0.047559927 -0.33352503 -0.21191617 0.40276143 -388.67269 0 1248459 -388.67269 -388.67269 0.039955718 0.009791215 0.034809917 0.075266023 -388.67269 0 Loop time of 0.233797 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670247481 -388.672686585 -388.672686585 Force two-norm initial, final = 0.545045 0.000117833 Force max component initial, final = 0.454504 8.98143e-05 Final line search alpha, max atom move = 1 8.98143e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18198 | 0.18198 | 0.18198 | 0.0 | 77.84 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 8.31 Comm | 0.0085368 | 0.0085368 | 0.0085368 | 0.0 | 3.65 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.13 Other | | 0.02348 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 1248459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248459 -388.66605 -388.66605 51.129883 57.800497 18.303652 77.285499 -388.66605 0 1248500 -388.66632 -388.66632 9.9283758 3.6394076 6.630044 19.515676 -388.66632 0 1248600 -388.66639 -388.66639 -0.35842679 -0.5903468 -0.41026081 -0.074672756 -388.66639 0 1248700 -388.66639 -388.66639 -0.23576309 -0.19213368 -0.36677538 -0.1483802 -388.66639 0 1248800 -388.66639 -388.66639 -0.19014921 0.025116745 -0.28881558 -0.30674879 -388.66639 0 1248900 -388.66639 -388.66639 0.019400261 0.019486788 0.02685472 0.011859274 -388.66639 0 1249000 -388.66639 -388.66639 0.0016198261 0.0021878064 0.0021235918 0.00054808005 -388.66639 0 1249100 -388.66639 -388.66639 3.9070981e-06 4.8187476e-05 -1.7325454e-05 -1.9140728e-05 -388.66639 0 1249200 -388.66639 -388.66639 3.9883111e-07 5.636671e-07 7.1831962e-07 -8.5493384e-08 -388.66639 0 Loop time of 0.479851 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666049844 -388.666394088 -388.666394088 Force two-norm initial, final = 0.121448 2.63361e-09 Force max component initial, final = 0.0922755 8.57896e-10 Final line search alpha, max atom move = 1 8.57896e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37923 | 0.37923 | 0.37923 | 0.0 | 79.03 Neigh | 0.033191 | 0.033191 | 0.033191 | 0.0 | 6.92 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.66 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.14 Other | | 0.04908 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 98 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 : 1249200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249200 -388.66646 -388.66646 -31.581273 -18.07966 -35.141826 -41.522333 -388.66646 0 1249300 -388.66653 -388.66653 2.4400638 10.284976 1.4748116 -4.4395964 -388.66653 0 1249400 -388.66653 -388.66653 -0.34318589 -0.31702984 -0.27395686 -0.43857097 -388.66653 0 1249500 -388.66653 -388.66653 0.050548378 0.056943348 0.053730509 0.040971275 -388.66653 0 1249511 -388.66653 -388.66653 -0.00040181465 0.0015586529 0.0020682976 -0.0048323945 -388.66653 0 Loop time of 0.20878 on 1 procs for 311 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666464079 -388.666534026 -388.666534026 Force two-norm initial, final = 0.0695537 9.5169e-06 Force max component initial, final = 0.0495872 5.77116e-06 Final line search alpha, max atom move = 1 5.77116e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16883 | 0.16883 | 0.16883 | 0.0 | 80.87 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 4.91 Comm | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 3.50 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.14 Other | | 0.02202 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 1249511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249511 -388.67338 -388.67338 -156.81481 -196.55882 -80.473419 -193.41218 -388.67338 0 1249600 -388.67504 -388.67504 -14.781268 -11.288963 -35.191891 2.1370515 -388.67504 0 1249700 -388.67511 -388.67511 6.5311788 6.1848869 8.2063085 5.2023411 -388.67511 0 1249800 -388.67511 -388.67511 0.22410818 -0.018525941 0.1831366 0.50771387 -388.67511 0 1249900 -388.67512 -388.67512 -0.046970959 0.081409533 -0.17603451 -0.0462879 -388.67512 0 1250000 -388.67512 -388.67512 0.0055858046 -0.081215617 0.14832542 -0.050352394 -388.67512 0 1250100 -388.67512 -388.67512 0.027800457 0.023434722 0.032072451 0.027894198 -388.67512 0 1250200 -388.67512 -388.67512 0.0034421762 -0.0012074796 0.0084623469 0.0030716614 -388.67512 0 1250300 -388.67512 -388.67512 0.015918713 0.019947247 0.012842459 0.014966434 -388.67512 0 1250368 -388.67512 -388.67512 -0.0010834189 -0.0012045617 -0.0010279912 -0.0010177038 -388.67512 0 Loop time of 0.628987 on 1 procs for 857 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 = -388.673383812 -388.675115014 -388.675115014 Force two-norm initial, final = 0.349194 2.26797e-06 Force max component initial, final = 0.234706 1.43763e-06 Final line search alpha, max atom move = 1 1.43763e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50188 | 0.50188 | 0.50188 | 0.0 | 79.79 Neigh | 0.032238 | 0.032238 | 0.032238 | 0.0 | 5.13 Comm | 0.032861 | 0.032861 | 0.032861 | 0.0 | 5.22 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.06103 | | | 9.70 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: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 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 : 1250368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250368 -388.69806 -388.69806 -241.65552 -330.4584 -86.542007 -307.96616 -388.69806 0 1250400 -388.70078 -388.70078 -126.36424 -135.2508 -217.31694 -26.524982 -388.70078 0 1250500 -388.70157 -388.70157 -48.172892 -54.422288 -53.495158 -36.601232 -388.70157 0 1250600 -388.70162 -388.70162 -3.3428665 -2.703677 -4.8503063 -2.4746161 -388.70162 0 1250700 -388.70162 -388.70162 -0.57597037 -0.45760783 -0.99074154 -0.27956173 -388.70162 0 1250800 -388.70162 -388.70162 -0.0018425142 0.013051511 -0.021817225 0.0032381708 -388.70162 0 1250900 -388.70162 -388.70162 -0.001361336 -0.023723521 -0.015566815 0.035206329 -388.70162 0 1251000 -388.70162 -388.70162 -0.0047165865 -0.0036278732 -0.0089112455 -0.001610641 -388.70162 0 1251039 -388.70162 -388.70162 0.001694636 0.0017349339 0.0015189101 0.0018300641 -388.70162 0 Loop time of 0.480787 on 1 procs for 671 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698061224 -388.701621811 -388.701621811 Force two-norm initial, final = 0.560403 3.56475e-06 Force max component initial, final = 0.394355 2.18393e-06 Final line search alpha, max atom move = 1 2.18393e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38443 | 0.38443 | 0.38443 | 0.0 | 79.96 Neigh | 0.033252 | 0.033252 | 0.033252 | 0.0 | 6.92 Comm | 0.01628 | 0.01628 | 0.01628 | 0.0 | 3.39 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.04605 | | | 9.58 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 102 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 : 1251039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251039 -388.74212 -388.74212 -213.05306 -203.25005 -79.408277 -356.50086 -388.74212 0 1251100 -388.74547 -388.74547 12.752603 22.631864 -0.28067586 15.906621 -388.74547 0 1251200 -388.74561 -388.74561 -7.0113598 -5.7087333 -6.9487631 -8.3765829 -388.74561 0 1251300 -388.74562 -388.74562 0.9031508 1.2560296 0.58705962 0.86636321 -388.74562 0 1251400 -388.74562 -388.74562 -0.38290734 -0.38439933 -0.24963213 -0.51469057 -388.74562 0 1251500 -388.74562 -388.74562 -0.060872361 -0.11655283 -0.066205845 0.00014159654 -388.74562 0 1251600 -388.74562 -388.74562 -0.1751285 -0.2620984 -0.1446362 -0.11865088 -388.74562 0 1251700 -388.74562 -388.74562 -0.62944563 -0.72703608 -0.42874857 -0.73255226 -388.74562 0 1251800 -388.74562 -388.74562 0.00026133668 0.14068061 -0.17178795 0.031891357 -388.74562 0 1251900 -388.74562 -388.74562 0.0042629301 0.0054552503 -0.0018276342 0.0091611742 -388.74562 0 1251919 -388.74562 -388.74562 0.015958716 0.016430011 0.015816866 0.015629272 -388.74562 0 Loop time of 0.891472 on 1 procs for 880 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 = -388.742118584 -388.745621048 -388.745621048 Force two-norm initial, final = 0.518019 3.3348e-05 Force max component initial, final = 0.425136 1.95846e-05 Final line search alpha, max atom move = 1 1.95846e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68993 | 0.68993 | 0.68993 | 0.0 | 77.39 Neigh | 0.056541 | 0.056541 | 0.056541 | 0.0 | 6.34 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 2.24 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.09 Other | | 0.124 | | | 13.91 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 1251919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251919 -388.80009 -388.80009 -196.1178 -129.13198 -65.802757 -393.41867 -388.80009 0 1252000 -388.80369 -388.80369 -5.9704108 3.8254964 -10.599379 -11.13735 -388.80369 0 1252100 -388.80377 -388.80377 -0.81427833 -0.45329888 -0.98932011 -1.000216 -388.80377 0 1252200 -388.80377 -388.80377 -0.1097279 0.14600925 -0.37079991 -0.10439303 -388.80377 0 1252300 -388.80377 -388.80377 -0.0098539519 -0.0057085731 -0.0041645518 -0.019688731 -388.80377 0 1252400 -388.80377 -388.80377 0.00040247122 0.00024153551 0.00056250106 0.00040337709 -388.80377 0 1252500 -388.80377 -388.80377 2.8026869e-05 1.1812983e-05 8.9105002e-05 -1.6837377e-05 -388.80377 0 1252597 -388.80377 -388.80377 -6.59079e-07 -4.840544e-07 -9.8584606e-07 -5.0733654e-07 -388.80377 0 Loop time of 0.464999 on 1 procs for 678 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 = -388.80008599 -388.803770672 -388.803770672 Force two-norm initial, final = 0.525632 1.4544e-09 Force max component initial, final = 0.468914 1.17438e-09 Final line search alpha, max atom move = 1 1.17438e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37728 | 0.37728 | 0.37728 | 0.0 | 81.14 Neigh | 0.022226 | 0.022226 | 0.022226 | 0.0 | 4.78 Comm | 0.01639 | 0.01639 | 0.01639 | 0.0 | 3.52 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.15 Other | | 0.04831 | | | 10.39 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1252597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252597 -388.86994 -388.86994 -211.77976 -124.859 -58.013087 -452.46719 -388.86994 0 1252600 -388.87027 -388.87027 269.03645 179.82498 108.40744 518.87691 -388.87027 0 1252700 -388.87434 -388.87434 5.5439654 -6.4483927 7.6435965 15.436692 -388.87434 0 1252800 -388.87437 -388.87437 0.57903868 1.175123 0.48388514 0.078107907 -388.87437 0 1252900 -388.87437 -388.87437 0.69055567 0.890221 1.3952386 -0.21379262 -388.87437 0 1253000 -388.87437 -388.87437 0.22879163 0.30540005 0.86296333 -0.48198848 -388.87437 0 1253100 -388.87437 -388.87437 -0.1200707 -0.075170732 -0.15114665 -0.13389473 -388.87437 0 1253200 -388.87437 -388.87437 -0.0037676739 -0.0086137075 -0.0034413215 0.00075200724 -388.87437 0 1253300 -388.87437 -388.87437 -0.00052571087 -0.0036586235 0.0027863796 -0.0007048887 -388.87437 0 1253400 -388.87437 -388.87437 -1.4189058e-05 -1.6329877e-05 -1.9811478e-05 -6.4258184e-06 -388.87437 0 1253461 -388.87437 -388.87437 -5.7914815e-08 -5.3331203e-07 2.6725919e-07 9.23084e-08 -388.87437 0 Loop time of 0.56718 on 1 procs for 864 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 = -388.869943826 -388.8743728 -388.8743728 Force two-norm initial, final = 0.595018 7.27214e-10 Force max component initial, final = 0.539047 6.35086e-10 Final line search alpha, max atom move = 1 6.35086e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46186 | 0.46186 | 0.46186 | 0.0 | 81.43 Neigh | 0.029531 | 0.029531 | 0.029531 | 0.0 | 5.21 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 3.35 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.15 Other | | 0.05579 | | | 9.84 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1253461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253461 -388.9538 -388.9538 -315.13545 -301.43562 -92.594855 -551.37587 -388.9538 0 1253500 -388.95926 -388.95926 -18.194763 -66.342278 -58.595683 70.353671 -388.95926 0 1253600 -388.95978 -388.95978 -2.9141904 -4.4223434 0.95698828 -5.277216 -388.95978 0 1253700 -388.95978 -388.95978 -0.20459852 2.1719853 -2.0658539 -0.719927 -388.95978 0 1253800 -388.95978 -388.95978 0.55053109 0.49745408 0.50004722 0.65409196 -388.95978 0 1253878 -388.95979 -388.95979 -0.00079586459 0.0054198866 0.036385326 -0.044192806 -388.95979 0 Loop time of 0.282679 on 1 procs for 417 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 = -388.953801756 -388.959785105 -388.959785105 Force two-norm initial, final = 0.791751 6.98189e-05 Force max component initial, final = 0.656576 5.26191e-05 Final line search alpha, max atom move = 1 5.26191e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22123 | 0.22123 | 0.22123 | 0.0 | 78.26 Neigh | 0.022632 | 0.022632 | 0.022632 | 0.0 | 8.01 Comm | 0.010172 | 0.010172 | 0.010172 | 0.0 | 3.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.14 Other | | 0.02816 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253878 -389.05258 -389.05258 -341.00726 -212.56161 -39.825243 -770.63493 -389.05258 0 1253900 -389.05985 -389.05985 -257.35561 -171.58959 -280.32176 -320.15548 -389.05985 0 1254000 -389.06161 -389.06161 12.135218 4.2309142 17.418464 14.756276 -389.06161 0 1254100 -389.0617 -389.0617 -2.0726072 -6.9614474 2.952719 -2.2090932 -389.0617 0 1254200 -389.0617 -389.0617 -0.099855759 -0.02466648 -0.11002263 -0.16487816 -389.0617 0 1254300 -389.0617 -389.0617 0.03732796 0.029204548 0.43562239 -0.35284306 -389.0617 0 1254400 -389.0617 -389.0617 0.00070938481 0.0072537414 -0.0042722726 -0.00085331438 -389.0617 0 1254500 -389.0617 -389.0617 2.1474393e-06 -1.7596821e-05 4.3493838e-05 -1.9454699e-05 -389.0617 0 1254600 -389.0617 -389.0617 -5.4435649e-07 -5.5060643e-07 -5.1849664e-07 -5.639664e-07 -389.0617 0 1254700 -389.0617 -389.0617 -3.884265e-09 2.8017557e-09 1.5971364e-09 -1.6051687e-08 -389.0617 0 Loop time of 0.567647 on 1 procs for 822 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 = -389.052578961 -389.061698927 -389.061698927 Force two-norm initial, final = 0.986139 1.97313e-11 Force max component initial, final = 0.917134 1.91073e-11 Final line search alpha, max atom move = 1 1.91073e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 77.24 Neigh | 0.051915 | 0.051915 | 0.051915 | 0.0 | 9.15 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 3.63 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05577 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254700 -389.16654 -389.16654 -326.6422 -135.55628 -67.78232 -776.588 -389.16654 0 1254800 -389.17458 -389.17458 -0.17390263 4.1856039 -0.086178593 -4.6211332 -389.17458 0 1254900 -389.17463 -389.17463 1.1621814 0.67667898 1.8000388 1.0098265 -389.17463 0 1255000 -389.17463 -389.17463 -0.02576744 -0.0092384943 0.0064997464 -0.074563572 -389.17463 0 1255100 -389.17464 -389.17464 0.010004948 0.0094412777 0.0024351315 0.018138435 -389.17464 0 1255200 -389.17464 -389.17464 -0.0027989132 -0.002322687 -0.0034122461 -0.0026618064 -389.17464 0 1255209 -389.17464 -389.17464 0.00018880032 -0.0030307565 0.0097654506 -0.0061682932 -389.17464 0 Loop time of 0.360822 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 = -389.166543809 -389.174635019 -389.174635019 Force two-norm initial, final = 0.980142 1.47951e-05 Force max component initial, final = 0.923525 1.16052e-05 Final line search alpha, max atom move = 1 1.16052e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27805 | 0.27805 | 0.27805 | 0.0 | 77.06 Neigh | 0.033574 | 0.033574 | 0.033574 | 0.0 | 9.30 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 3.65 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.14 Other | | 0.03542 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1255209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255209 -389.27707 -389.27707 -317.07454 -151.16694 -100.72965 -699.32704 -389.27707 0 1255300 -389.28382 -389.28382 -7.2973274 17.910314 -29.824856 -9.9774401 -389.28382 0 1255400 -389.28392 -389.28392 3.6363389 4.037899 3.5907021 3.2804155 -389.28392 0 1255500 -389.28392 -389.28392 -0.8680618 -0.5648823 -0.8202743 -1.2190288 -389.28392 0 1255600 -389.28392 -389.28392 -0.011845573 -0.011032808 -0.0058486755 -0.018655237 -389.28392 0 1255700 -389.28392 -389.28392 0.031837452 0.030134613 0.03466874 0.030709005 -389.28392 0 1255710 -389.28392 -389.28392 0.0040175161 0.0061677243 0.003889314 0.00199551 -389.28392 0 Loop time of 0.355466 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277071585 -389.28391978 -389.28391978 Force two-norm initial, final = 0.902258 1.05921e-05 Force max component initial, final = 0.831196 7.32658e-06 Final line search alpha, max atom move = 1 7.32658e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28246 | 0.28246 | 0.28246 | 0.0 | 79.46 Neigh | 0.023868 | 0.023868 | 0.023868 | 0.0 | 6.71 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 3.48 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.14 Other | | 0.03616 | | | 10.17 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1255710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255710 -389.37224 -389.37224 -236.58847 -113.09882 -73.121207 -523.5454 -389.37224 0 1255800 -389.37677 -389.37677 -9.9811063 -10.430124 -9.3041217 -10.209073 -389.37677 0 1255900 -389.37681 -389.37681 0.9170618 0.38116613 0.20575541 2.1642639 -389.37681 0 1256000 -389.37682 -389.37682 -0.16461646 0.21415209 -0.50850496 -0.19949652 -389.37682 0 1256100 -389.37682 -389.37682 -0.14762663 -0.092662387 -0.18607322 -0.16414429 -389.37682 0 1256200 -389.37682 -389.37682 -1.2771915e-06 -0.00012789742 0.00018400129 -5.9935437e-05 -389.37682 0 1256300 -389.37682 -389.37682 2.6467764e-06 8.215907e-06 -5.9993887e-06 5.723811e-06 -389.37682 0 1256400 -389.37682 -389.37682 8.9504928e-08 3.2730251e-07 1.0603525e-08 -6.9391246e-08 -389.37682 0 1256500 -389.37682 -389.37682 -5.6867098e-09 7.5561766e-10 -1.2453929e-08 -5.3618175e-09 -389.37682 0 1256569 -389.37682 -389.37682 2.3113496e-09 -1.0913283e-09 -4.6617154e-09 1.2687092e-08 -389.37682 0 Loop time of 0.61517 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372244474 -389.376815517 -389.376815517 Force two-norm initial, final = 0.68432 1.81206e-11 Force max component initial, final = 0.621994 1.5075e-11 Final line search alpha, max atom move = 1 1.5075e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47897 | 0.47897 | 0.47897 | 0.0 | 77.86 Neigh | 0.051973 | 0.051973 | 0.051973 | 0.0 | 8.45 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 3.55 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.14 Other | | 0.06136 | | | 9.97 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256569 -389.44302 -389.44302 -174.60007 -53.398054 -116.63859 -353.76357 -389.44302 0 1256600 -389.4456 -389.4456 5.7509843 14.588696 -1.1059327 3.7701896 -389.4456 0 1256700 -389.44574 -389.44574 -0.54472655 -0.85772619 -1.5442946 0.76784114 -389.44574 0 1256800 -389.44574 -389.44574 -0.057103032 -0.0023619554 -0.076197662 -0.092749478 -389.44574 0 1256900 -389.44574 -389.44574 -0.35465069 -0.31924904 -0.46329997 -0.28140307 -389.44574 0 1257000 -389.44574 -389.44574 1.7833461e-05 2.1204892e-05 3.7423159e-06 2.8553174e-05 -389.44574 0 1257074 -389.44574 -389.44574 7.4857496e-06 3.1260428e-06 5.5071229e-05 -3.5740023e-05 -389.44574 0 Loop time of 0.376655 on 1 procs for 505 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 = -389.443023928 -389.445744766 -389.445744766 Force two-norm initial, final = 0.482662 8.06648e-08 Force max component initial, final = 0.42015 6.53937e-08 Final line search alpha, max atom move = 1 6.53937e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28918 | 0.28918 | 0.28918 | 0.0 | 76.78 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 5.53 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 6.31 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.12 Other | | 0.04232 | | | 11.23 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1257074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257074 -389.48455 -389.48455 -103.33282 -2.3566973 -123.64226 -183.99949 -389.48455 0 1257100 -389.48545 -389.48545 -20.015743 -32.99079 -12.820757 -14.235683 -389.48545 0 1257200 -389.48549 -389.48549 -1.515732 -1.0729013 -2.5384255 -0.93586922 -389.48549 0 1257300 -389.48549 -389.48549 -0.29351879 -0.87323079 0.11677685 -0.12410242 -389.48549 0 1257400 -389.48549 -389.48549 -0.032161336 -0.063880956 0.010699968 -0.04330302 -389.48549 0 1257450 -389.48549 -389.48549 -0.00383994 0.01377091 -0.0089658372 -0.016324893 -389.48549 0 Loop time of 0.247566 on 1 procs for 376 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 = -389.484552524 -389.485488874 -389.485488874 Force two-norm initial, final = 0.285306 3.33514e-05 Force max component initial, final = 0.218469 1.93829e-05 Final line search alpha, max atom move = 1 1.93829e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20523 | 0.20523 | 0.20523 | 0.0 | 82.90 Neigh | 0.0075922 | 0.0075922 | 0.0075922 | 0.0 | 3.07 Comm | 0.0083494 | 0.0083494 | 0.0083494 | 0.0 | 3.37 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.14 Other | | 0.02598 | | | 10.49 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: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1257450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257450 -389.49338 -389.49338 -31.193887 40.667138 -80.647437 -53.601362 -389.49338 0 1257500 -389.49341 -389.49341 -0.055940903 1.1595631 -0.7784619 -0.5489239 -389.49341 0 1257600 -389.49341 -389.49341 -0.24790084 -0.36520934 -0.12806929 -0.25042389 -389.49341 0 1257700 -389.49341 -389.49341 0.13017128 0.017124834 0.27286747 0.10052153 -389.49341 0 1257800 -389.49341 -389.49341 0.038906147 0.10038256 -0.0052864931 0.021622368 -389.49341 0 1257900 -389.49341 -389.49341 -0.0023569377 -0.025101702 0.0030757065 0.014955183 -389.49341 0 1258000 -389.49341 -389.49341 0.00068041327 0.00041167268 0.002143541 -0.00051397387 -389.49341 0 1258100 -389.49341 -389.49341 -0.00012788073 -0.00012585264 -0.00014854826 -0.0001092413 -389.49341 0 1258200 -389.49341 -389.49341 -1.0147294e-05 9.1651228e-06 -2.1950241e-05 -1.7656763e-05 -389.49341 0 1258300 -389.49341 -389.49341 6.6867287e-10 -1.8098518e-09 4.0493124e-09 -2.3344197e-10 -389.49341 0 1258357 -389.49341 -389.49341 1.247971e-08 9.2659501e-09 1.1360897e-08 1.6812282e-08 -389.49341 0 Loop time of 0.559708 on 1 procs for 907 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 = -389.493379096 -389.493414163 -389.493414163 Force two-norm initial, final = 0.124997 2.86307e-11 Force max component initial, final = 0.0957419 1.99592e-11 Final line search alpha, max atom move = 1 1.99592e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 85.11 Neigh | 0.0059702 | 0.0059702 | 0.0059702 | 0.0 | 1.07 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 3.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.16 Other | | 0.05822 | | | 10.40 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: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258357 -389.46839 -389.46839 40.596948 77.866147 -36.60654 80.531239 -389.46839 0 1258400 -389.46903 -389.46903 -2.1300312 -3.3992005 -1.309197 -1.6816961 -389.46903 0 1258500 -389.46903 -389.46903 0.033572284 -0.19161022 0.19338328 0.098943785 -389.46903 0 1258600 -389.46903 -389.46903 -0.0055877245 -0.0026741401 -0.006779934 -0.0073090993 -389.46903 0 1258700 -389.46903 -389.46903 -1.7899293e-05 5.4893469e-05 -0.00020805463 9.9463282e-05 -389.46903 0 1258712 -389.46903 -389.46903 -3.8980651e-07 -2.0874293e-05 5.7868557e-05 -3.8163683e-05 -389.46903 0 Loop time of 0.215992 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.468392097 -389.469030872 -389.469030872 Force two-norm initial, final = 0.174994 2.08949e-07 Force max component initial, final = 0.0955985 6.87032e-08 Final line search alpha, max atom move = 0.5 3.43516e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17838 | 0.17838 | 0.17838 | 0.0 | 82.59 Neigh | 0.0083656 | 0.0083656 | 0.0083656 | 0.0 | 3.87 Comm | 0.0072281 | 0.0072281 | 0.0072281 | 0.0 | 3.35 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.15 Other | | 0.02162 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1258712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258712 -389.41674 -389.41674 117.05975 58.345256 31.795792 261.0382 -389.41674 0 1258800 -389.41839 -389.41839 2.8045976 5.4616566 -2.4872694 5.4394058 -389.41839 0 1258900 -389.4184 -389.4184 0.91100804 1.8458506 1.3995882 -0.51241471 -389.4184 0 1259000 -389.4184 -389.4184 1.1680641 0.73559829 0.17532739 2.5932666 -389.4184 0 1259100 -389.4184 -389.4184 0.56343634 0.24450682 0.26597398 1.1798282 -389.4184 0 1259200 -389.4184 -389.4184 0.23400525 0.1010382 0.38486751 0.21611003 -389.4184 0 1259300 -389.4184 -389.4184 0.24032768 0.087754625 0.41444922 0.21877919 -389.4184 0 1259400 -389.4184 -389.4184 0.092234016 0.058590448 0.036789209 0.18132239 -389.4184 0 1259500 -389.4184 -389.4184 -0.00049411176 -0.00090458761 0.0069832745 -0.0075610222 -389.4184 0 1259600 -389.4184 -389.4184 -0.001382057 -0.00091429176 0.0015900832 -0.0048219623 -389.4184 0 1259700 -389.4184 -389.4184 -4.1309361e-05 -4.9146525e-05 -4.889282e-05 -2.5888739e-05 -389.4184 0 1259800 -389.4184 -389.4184 -1.038108e-09 -4.5102856e-07 3.4657046e-07 1.0134377e-07 -389.4184 0 1259900 -389.4184 -389.4184 -7.5753193e-07 -6.0924451e-07 -8.7959002e-07 -7.8376127e-07 -389.4184 0 1259980 -389.4184 -389.4184 3.8184533e-09 4.0696729e-09 4.3689529e-10 6.9487916e-09 -389.4184 0 Loop time of 0.797332 on 1 procs for 1268 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416741546 -389.418401885 -389.418401885 Force two-norm initial, final = 0.358053 1.13303e-11 Force max component initial, final = 0.309896 8.249e-12 Final line search alpha, max atom move = 1 8.249e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6675 | 0.6675 | 0.6675 | 0.0 | 83.72 Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 2.38 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.32 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.15 Other | | 0.08297 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1259980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259980 -389.34644 -389.34644 169.90084 30.443698 78.872103 400.38672 -389.34644 0 1260000 -389.34886 -389.34886 13.570217 -14.415434 105.06875 -49.942664 -389.34886 0 1260100 -389.34911 -389.34911 -0.81592657 -1.3783757 0.19290861 -1.2623126 -389.34911 0 1260200 -389.34911 -389.34911 -0.3920688 -0.26128226 -0.17464234 -0.7402818 -389.34911 0 1260300 -389.34911 -389.34911 -1.0710609 -0.16199909 -0.79891281 -2.2522707 -389.34911 0 1260400 -389.34911 -389.34911 -0.115861 -0.11982418 -0.10389203 -0.12386678 -389.34911 0 1260500 -389.34911 -389.34911 -0.0019650021 -0.0017806083 -0.002246851 -0.0018675468 -389.34911 0 1260600 -389.34911 -389.34911 -3.6742874e-08 -2.16717e-06 -7.9518131e-07 2.8521227e-06 -389.34911 0 1260700 -389.34911 -389.34911 -4.2119652e-07 1.233336e-06 -1.2416064e-06 -1.2553191e-06 -389.34911 0 1260783 -389.34911 -389.34911 1.6112175e-08 1.7364178e-08 1.1647427e-08 1.9324919e-08 -389.34911 0 Loop time of 0.522009 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346441536 -389.349111345 -389.349111345 Force two-norm initial, final = 0.524304 4.29654e-11 Force max component initial, final = 0.475403 2.29436e-11 Final line search alpha, max atom move = 1 2.29436e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43329 | 0.43329 | 0.43329 | 0.0 | 83.00 Neigh | 0.015794 | 0.015794 | 0.015794 | 0.0 | 3.03 Comm | 0.017523 | 0.017523 | 0.017523 | 0.0 | 3.36 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.15 Other | | 0.0545 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 53 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 : 1260783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260783 -389.26688 -389.26688 205.28762 22.874747 103.4163 489.57182 -389.26688 0 1260800 -389.26982 -389.26982 -43.919121 0.19596648 -96.86723 -35.0861 -389.26982 0 1260900 -389.27029 -389.27029 -0.62725001 -12.083413 11.581929 -1.3802661 -389.27029 0 1261000 -389.27031 -389.27031 -0.18979366 -1.3671654 0.43908602 0.35869838 -389.27031 0 1261100 -389.27031 -389.27031 -0.056857532 -0.060364114 -0.033282839 -0.076925643 -389.27031 0 1261200 -389.27031 -389.27031 -0.00085299772 0.0026110921 0.0047401916 -0.0099102768 -389.27031 0 1261300 -389.27031 -389.27031 -0.00066140036 -0.0006143947 -0.00087930367 -0.00049050271 -389.27031 0 1261400 -389.27031 -389.27031 -5.0092057e-08 0.00018610928 -0.00033464905 0.0001483895 -389.27031 0 1261500 -389.27031 -389.27031 2.973218e-06 2.6744551e-06 3.2633115e-06 2.9818874e-06 -389.27031 0 1261600 -389.27031 -389.27031 -2.1307983e-08 1.8838583e-07 -4.0166667e-07 1.4935689e-07 -389.27031 0 1261675 -389.27031 -389.27031 -9.9932457e-09 -1.8702972e-08 -8.6060289e-09 -2.6707365e-09 -389.27031 0 Loop time of 0.574324 on 1 procs for 892 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266879333 -389.270306175 -389.270306175 Force two-norm initial, final = 0.63277 2.54908e-11 Force max component initial, final = 0.581435 2.22216e-11 Final line search alpha, max atom move = 1 2.22216e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46475 | 0.46475 | 0.46475 | 0.0 | 80.92 Neigh | 0.03067 | 0.03067 | 0.03067 | 0.0 | 5.34 Comm | 0.020009 | 0.020009 | 0.020009 | 0.0 | 3.48 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.14 Other | | 0.05793 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 95 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 : 1261675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261675 -389.18803 -389.18803 208.01781 26.513074 103.7732 493.76714 -389.18803 0 1261700 -389.19106 -389.19106 7.2502688 12.749079 10.029436 -1.0277089 -389.19106 0 1261800 -389.1913 -389.1913 -1.8401688 -1.6013423 -1.4192321 -2.4999318 -389.1913 0 1261900 -389.19131 -389.19131 -0.02226548 -1.8235134 -0.021936514 1.7786535 -389.19131 0 1262000 -389.19131 -389.19131 0.3144544 0.49277661 0.298002 0.15258459 -389.19131 0 1262100 -389.19131 -389.19131 -0.030533606 -0.045857357 -0.030036748 -0.015706713 -389.19131 0 1262200 -389.19131 -389.19131 -0.0020216855 0.0008587593 -0.00038873566 -0.00653508 -389.19131 0 1262300 -389.19131 -389.19131 -9.9084972e-06 -2.5407287e-05 -9.1190046e-06 4.8008005e-06 -389.19131 0 1262400 -389.19131 -389.19131 1.6573233e-06 -9.8749927e-07 4.7443227e-06 1.2151463e-06 -389.19131 0 1262500 -389.19131 -389.19131 -2.9783461e-09 2.135423e-08 -4.8824872e-08 1.8535603e-08 -389.19131 0 1262523 -389.19131 -389.19131 -6.056925e-08 -7.0073583e-08 -5.600845e-08 -5.5625717e-08 -389.19131 0 Loop time of 0.734582 on 1 procs for 848 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 = -389.188034767 -389.191311483 -389.191311483 Force two-norm initial, final = 0.634801 1.2574e-10 Force max component initial, final = 0.586594 8.32797e-11 Final line search alpha, max atom move = 1 8.32797e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63199 | 0.63199 | 0.63199 | 0.0 | 86.03 Neigh | 0.0244 | 0.0244 | 0.0244 | 0.0 | 3.32 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 2.51 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.11 Other | | 0.05881 | | | 8.01 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 77 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 : 1262523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262523 -389.11663 -389.11663 198.80769 60.211093 85.779131 450.43284 -389.11663 0 1262600 -389.11925 -389.11925 12.337712 13.978216 26.924494 -3.8895748 -389.11925 0 1262700 -389.11931 -389.11931 2.0533742 2.3782368 3.2404557 0.54143014 -389.11931 0 1262800 -389.11931 -389.11931 -0.05333836 -0.064534516 -0.050876374 -0.044604192 -389.11931 0 1262900 -389.11931 -389.11931 0.027010576 0.031229449 0.024170521 0.025631759 -389.11931 0 1263000 -389.11931 -389.11931 5.0857713e-05 5.4303336e-05 4.5491204e-05 5.27786e-05 -389.11931 0 1263100 -389.11931 -389.11931 3.2633674e-08 -4.0875584e-07 2.6321381e-07 2.4344305e-07 -389.11931 0 1263200 -389.11931 -389.11931 3.9489265e-08 4.6160002e-08 3.2206905e-08 4.0100888e-08 -389.11931 0 1263300 -389.11931 -389.11931 -3.1753309e-09 -2.6947872e-09 -3.0233067e-09 -3.8078988e-09 -389.11931 0 1263360 -389.11931 -389.11931 -1.3772179e-09 -1.1226539e-09 -1.0266345e-09 -1.9823654e-09 -389.11931 0 Loop time of 0.675025 on 1 procs for 837 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 = -389.116625855 -389.119313196 -389.119313196 Force two-norm initial, final = 0.579153 3.32214e-12 Force max component initial, final = 0.535283 2.35565e-12 Final line search alpha, max atom move = 1 2.35565e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53475 | 0.53475 | 0.53475 | 0.0 | 79.22 Neigh | 0.05472 | 0.05472 | 0.05472 | 0.0 | 8.11 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 3.13 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.13 Other | | 0.06338 | | | 9.39 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1263360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263360 -389.05767 -389.05767 199.89293 114.63885 72.921604 412.11832 -389.05767 0 1263400 -389.05969 -389.05969 31.032513 48.805587 4.8988773 39.393073 -389.05969 0 1263500 -389.05986 -389.05986 4.970003 5.5947096 5.4705672 3.8447323 -389.05986 0 1263600 -389.05987 -389.05987 0.040794715 0.058193664 0.034344944 0.029845537 -389.05987 0 1263700 -389.05987 -389.05987 -0.11260486 -0.051231246 -0.13510206 -0.15148128 -389.05987 0 1263800 -389.05987 -389.05987 0.0013034183 0.0013620183 0.0012600944 0.0012881422 -389.05987 0 1263900 -389.05987 -389.05987 -3.8148522e-07 7.1359963e-06 -1.7400133e-06 -6.5404387e-06 -389.05987 0 1264000 -389.05987 -389.05987 -1.0892005e-08 -2.0180378e-08 1.5677671e-09 -1.4063404e-08 -389.05987 0 1264080 -389.05987 -389.05987 2.2757999e-08 4.479071e-08 1.9544584e-08 3.938703e-09 -389.05987 0 Loop time of 0.554606 on 1 procs for 720 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 = -389.057666059 -389.05986539 -389.05986539 Force two-norm initial, final = 0.53907 5.86e-11 Force max component initial, final = 0.489906 5.32588e-11 Final line search alpha, max atom move = 1 5.32588e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44071 | 0.44071 | 0.44071 | 0.0 | 79.46 Neigh | 0.028016 | 0.028016 | 0.028016 | 0.0 | 5.05 Comm | 0.018149 | 0.018149 | 0.018149 | 0.0 | 3.27 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.14 Other | | 0.06685 | | | 12.05 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264080 -389.01233 -389.01233 62.821964 -95.482812 4.7494865 279.19922 -389.01233 0 1264100 -389.01314 -389.01314 30.923153 0.93787322 53.473535 38.358052 -389.01314 0 1264200 -389.01332 -389.01332 -0.27220139 -0.46828698 -0.013529998 -0.3347872 -389.01332 0 1264300 -389.01333 -389.01333 -0.73557237 -0.89915277 -0.25313788 -1.0544265 -389.01333 0 1264400 -389.01333 -389.01333 -0.46164086 -1.0079711 -0.22818405 -0.14876747 -389.01333 0 1264500 -389.01333 -389.01333 0.0026138346 -0.0004554115 1.3072236e-05 0.0082838431 -389.01333 0 1264600 -389.01333 -389.01333 3.2693525e-05 2.8206349e-05 -5.6088245e-06 7.548305e-05 -389.01333 0 1264700 -389.01333 -389.01333 -1.119354e-05 -7.5427986e-06 -2.2334005e-05 -3.7038178e-06 -389.01333 0 1264800 -389.01333 -389.01333 -6.2738453e-10 -1.7835011e-08 -1.3228051e-07 1.4823337e-07 -389.01333 0 1264900 -389.01333 -389.01333 1.6543015e-09 -2.1466414e-08 6.3441067e-09 2.0085212e-08 -389.01333 0 1265000 -389.01333 -389.01333 1.7175443e-09 1.9511514e-09 2.3251297e-09 8.7635186e-10 -389.01333 0 1265027 -389.01333 -389.01333 2.8789034e-10 1.8226627e-10 9.789946e-11 5.8350528e-10 -389.01333 0 Loop time of 1.15551 on 1 procs for 947 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 = -389.012334423 -389.013328287 -389.013328287 Force two-norm initial, final = 0.365078 1.81067e-12 Force max component initial, final = 0.33201 6.93743e-13 Final line search alpha, max atom move = 1 6.93743e-13 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96624 | 0.96624 | 0.96624 | 0.0 | 83.62 Neigh | 0.047999 | 0.047999 | 0.047999 | 0.0 | 4.15 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 1.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.1202 | | | 10.40 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265027 -388.97788 -388.97788 107.69022 45.115601 5.4077382 272.54733 -388.97788 0 1265100 -388.97874 -388.97874 2.2172352 -2.0359644 9.8985924 -1.2109225 -388.97874 0 1265200 -388.97876 -388.97876 -0.49534261 0.058840981 -1.020964 -0.52390477 -388.97876 0 1265300 -388.97876 -388.97876 0.06212856 0.065178596 0.061395604 0.059811478 -388.97876 0 1265400 -388.97876 -388.97876 0.00068541196 0.00071530037 0.00081551001 0.0005254255 -388.97876 0 1265500 -388.97876 -388.97876 5.7925869e-07 -2.4042423e-06 -3.7302623e-06 7.8722808e-06 -388.97876 0 1265600 -388.97876 -388.97876 3.3314501e-08 4.4350154e-08 6.5169268e-08 -9.5759199e-09 -388.97876 0 1265671 -388.97876 -388.97876 -6.4834506e-10 1.6828339e-11 4.0024032e-09 -5.9642667e-09 -388.97876 0 Loop time of 0.415562 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.977884333 -388.978758044 -388.978758044 Force two-norm initial, final = 0.340241 1.30502e-11 Force max component initial, final = 0.324148 7.09284e-12 Final line search alpha, max atom move = 1 7.09284e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33596 | 0.33596 | 0.33596 | 0.0 | 80.85 Neigh | 0.023364 | 0.023364 | 0.023364 | 0.0 | 5.62 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 3.43 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.15 Other | | 0.04124 | | | 9.92 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: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 68 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 : 1265671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265671 -388.95856 -388.95856 175.50748 222.70452 20.106265 283.71165 -388.95856 0 1265700 -388.95931 -388.95931 -15.578583 -10.315358 -25.406304 -11.014087 -388.95931 0 1265800 -388.95947 -388.95947 -2.4731436 5.7855713 1.3268671 -14.531869 -388.95947 0 1265900 -388.95948 -388.95948 -0.016139105 0.091598533 0.017357162 -0.15737301 -388.95948 0 1266000 -388.95948 -388.95948 -0.00037640908 -0.0023681706 0.0051285043 -0.003889561 -388.95948 0 1266100 -388.95948 -388.95948 -0.00012881546 -5.1008459e-05 -0.00013275648 -0.00020268144 -388.95948 0 1266200 -388.95948 -388.95948 -3.0760782e-05 -2.795906e-05 -3.4005856e-05 -3.0317429e-05 -388.95948 0 1266300 -388.95948 -388.95948 -1.4518123e-08 -7.8874497e-08 9.2370511e-09 2.6083078e-08 -388.95948 0 1266400 -388.95948 -388.95948 -4.4978269e-09 1.3861965e-09 4.3795958e-09 -1.9259273e-08 -388.95948 0 1266419 -388.95948 -388.95948 3.3307534e-09 1.0612166e-08 4.1983882e-09 -4.8182936e-09 -388.95948 0 Loop time of 0.751016 on 1 procs for 748 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 = -388.958556285 -388.959476561 -388.959476561 Force two-norm initial, final = 0.436619 1.56897e-11 Force max component initial, final = 0.337499 1.26252e-11 Final line search alpha, max atom move = 1 1.26252e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60568 | 0.60568 | 0.60568 | 0.0 | 80.65 Neigh | 0.045363 | 0.045363 | 0.045363 | 0.0 | 6.04 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 4.40 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06605 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 1266419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266419 -388.95479 -388.95479 73.103709 30.967068 13.639101 174.70496 -388.95479 0 1266500 -388.95502 -388.95502 -1.2070741 -0.43522632 -1.7124727 -1.4735232 -388.95502 0 1266600 -388.95503 -388.95503 -2.3373235 -3.295845 -2.4819949 -1.2341305 -388.95503 0 1266700 -388.95503 -388.95503 -0.66349829 -0.43037052 -0.54813455 -1.0119898 -388.95503 0 1266800 -388.95503 -388.95503 0.48680199 0.77400827 0.47749774 0.20889996 -388.95503 0 1266900 -388.95503 -388.95503 0.020624393 -0.10954487 0.11389606 0.057521992 -388.95503 0 1267000 -388.95503 -388.95503 0.00097158258 0.002100419 0.0001656104 0.00064871833 -388.95503 0 1267100 -388.95503 -388.95503 3.318993e-05 0.00011070377 -3.8808602e-05 2.7674621e-05 -388.95503 0 1267200 -388.95503 -388.95503 -6.3032858e-07 -6.3257146e-07 -6.542632e-07 -6.0415108e-07 -388.95503 0 1267219 -388.95503 -388.95503 3.3347533e-09 1.1160599e-10 7.7105748e-09 2.1820793e-09 -388.95503 0 Loop time of 0.497013 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954791196 -388.955029581 -388.955029581 Force two-norm initial, final = 0.213425 5.57684e-11 Force max component initial, final = 0.207895 1.62911e-11 Final line search alpha, max atom move = 1 1.62911e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40882 | 0.40882 | 0.40882 | 0.0 | 82.26 Neigh | 0.01881 | 0.01881 | 0.01881 | 0.0 | 3.78 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 3.41 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.16 Other | | 0.05155 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 50 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 : 1267219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267219 -388.96221 -388.96221 -35.63999 -134.65643 -1.0901769 28.826635 -388.96221 0 1267300 -388.96231 -388.96231 0.055114476 0.026774872 0.10188005 0.03668851 -388.96231 0 1267400 -388.96231 -388.96231 0.083410585 -0.042021942 0.24056471 0.051688988 -388.96231 0 1267500 -388.96231 -388.96231 0.021489122 0.0076754594 0.0094746475 0.04731726 -388.96231 0 1267600 -388.96231 -388.96231 0.00035902907 0.00078787251 0.0020003464 -0.0017111317 -388.96231 0 1267696 -388.96231 -388.96231 1.4761164e-06 -2.3894905e-06 1.2163261e-05 -5.3454214e-06 -388.96231 0 Loop time of 0.312848 on 1 procs for 477 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 = -388.962212897 -388.96230636 -388.96230636 Force two-norm initial, final = 0.167771 4.99312e-08 Force max component initial, final = 0.160263 1.4475e-08 Final line search alpha, max atom move = 1 1.4475e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26366 | 0.26366 | 0.26366 | 0.0 | 84.28 Neigh | 0.0033841 | 0.0033841 | 0.0033841 | 0.0 | 1.08 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 3.54 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.15 Other | | 0.03419 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1267696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267696 -388.98364 -388.98364 -120.62939 -138.53965 -22.112331 -201.23619 -388.98364 0 1267700 -388.98383 -388.98383 -233.10632 -160.76893 -403.03176 -135.51826 -388.98383 0 1267800 -388.98418 -388.98418 -0.082391638 -0.22563477 -0.40238297 0.38084283 -388.98418 0 1267900 -388.98418 -388.98418 0.047201661 0.11755129 0.043571413 -0.019517718 -388.98418 0 1268000 -388.98418 -388.98418 0.029760438 -0.038754239 0.19585138 -0.067815828 -388.98418 0 1268100 -388.98418 -388.98418 0.0020744355 0.00088292488 -0.009053849 0.014394231 -388.98418 0 1268110 -388.98418 -388.98418 0.043218237 0.029288575 0.088356145 0.012009989 -388.98418 0 Loop time of 0.348015 on 1 procs for 414 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 = -388.983642681 -388.984184986 -388.984184986 Force two-norm initial, final = 0.300846 0.00011181 Force max component initial, final = 0.239493 0.000105124 Final line search alpha, max atom move = 1 0.000105124 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3029 | 0.3029 | 0.3029 | 0.0 | 87.04 Neigh | 0.0087819 | 0.0087819 | 0.0087819 | 0.0 | 2.52 Comm | 0.008883 | 0.008883 | 0.008883 | 0.0 | 2.55 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.11 Other | | 0.02698 | | | 7.75 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 27 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 : 1268110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268110 -389.01714 -389.01714 -59.078859 22.135909 -9.9067263 -189.46576 -389.01714 0 1268200 -389.01768 -389.01768 -1.1669204 -1.3517032 -1.5687278 -0.58033013 -389.01768 0 1268300 -389.01768 -389.01768 0.067484034 -0.083670386 0.16174402 0.12437847 -389.01768 0 1268400 -389.01768 -389.01768 -0.010987875 -0.013251629 -0.010701718 -0.0090102779 -389.01768 0 1268436 -389.01768 -389.01768 0.00073972163 0.00010489701 0.00084787453 0.0012663933 -389.01768 0 Loop time of 0.449077 on 1 procs for 326 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 = -389.017136524 -389.017679021 -389.017679021 Force two-norm initial, final = 0.239968 2.63305e-06 Force max component initial, final = 0.225443 1.50698e-06 Final line search alpha, max atom move = 1 1.50698e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35844 | 0.35844 | 0.35844 | 0.0 | 79.82 Neigh | 0.012801 | 0.012801 | 0.012801 | 0.0 | 2.85 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 5.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.07 Other | | 0.05393 | | | 12.01 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1268436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268436 -389.05931 -389.05931 -105.13874 -19.838183 -42.981913 -252.59613 -389.05931 0 1268500 -389.06032 -389.06032 2.6941663 -2.7962589 -0.42960698 11.308365 -389.06032 0 1268600 -389.06033 -389.06033 4.8853301 1.3966667 5.3949942 7.8643295 -389.06033 0 1268700 -389.06033 -389.06033 3.7391635 1.4262993 4.3094541 5.4817371 -389.06033 0 1268800 -389.06033 -389.06033 0.11175637 2.5463371 1.5243196 -3.7353876 -389.06033 0 1268900 -389.06034 -389.06034 -0.15157432 -0.015023477 -0.34585503 -0.093844446 -389.06034 0 1269000 -389.06034 -389.06034 -0.089173757 0.012815089 -0.092154033 -0.18818233 -389.06034 0 1269100 -389.06034 -389.06034 -0.099425169 -0.079238202 -0.14808507 -0.070952233 -389.06034 0 1269200 -389.06034 -389.06034 0.013127317 -0.0048296375 0.0073327382 0.036878852 -389.06034 0 1269276 -389.06034 -389.06034 -2.265086e-05 -0.00036604292 -0.0010913989 0.0013894892 -389.06034 0 Loop time of 0.542268 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 = -389.059314742 -389.060335546 -389.060335546 Force two-norm initial, final = 0.323554 5.67766e-06 Force max component initial, final = 0.300531 1.65322e-06 Final line search alpha, max atom move = 1 1.65322e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45268 | 0.45268 | 0.45268 | 0.0 | 83.48 Neigh | 0.01312 | 0.01312 | 0.01312 | 0.0 | 2.42 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 3.34 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.15 Other | | 0.05734 | | | 10.57 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 1269276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269276 -389.11275 -389.11275 -180.39882 -132.70693 -77.62181 -330.86772 -389.11275 0 1269300 -389.11439 -389.11439 -6.5958962 -11.268812 9.092182 -17.611058 -389.11439 0 1269400 -389.11454 -389.11454 -0.12405828 -0.16614668 -0.071097561 -0.1349306 -389.11454 0 1269500 -389.11454 -389.11454 0.50932942 -0.32083612 0.58170235 1.267122 -389.11454 0 1269600 -389.11454 -389.11454 0.064872554 -0.1696625 0.0029485881 0.36133158 -389.11454 0 1269700 -389.11454 -389.11454 0.0026536918 -0.0068914525 0.0013007156 0.013551812 -389.11454 0 1269800 -389.11454 -389.11454 -0.00021232272 -0.00029613736 0.00025789447 -0.00059872527 -389.11454 0 1269896 -389.11454 -389.11454 -0.0001026383 -9.5487341e-05 -0.00014368268 -6.8744892e-05 -389.11454 0 Loop time of 0.420021 on 1 procs for 620 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 = -389.112745241 -389.11453929 -389.11453929 Force two-norm initial, final = 0.456473 2.22101e-07 Force max component initial, final = 0.393587 1.70865e-07 Final line search alpha, max atom move = 1 1.70865e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33209 | 0.33209 | 0.33209 | 0.0 | 79.07 Neigh | 0.032209 | 0.032209 | 0.032209 | 0.0 | 7.67 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.32 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.14 Other | | 0.04111 | | | 9.79 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: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1269896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269896 -389.17467 -389.17467 -176.00089 -96.794312 -81.885873 -349.32249 -389.17467 0 1269900 -389.17568 -389.17568 -364.39834 -562.3734 -611.29865 80.477026 -389.17568 0 1270000 -389.17681 -389.17681 -0.3319576 -0.15778855 -0.26029038 -0.57779388 -389.17681 0 1270100 -389.17682 -389.17682 -0.19864319 -0.27869704 -0.21197338 -0.10525914 -389.17682 0 1270200 -389.17682 -389.17682 -0.23667828 -0.28440118 -0.03509487 -0.39053878 -389.17682 0 1270300 -389.17682 -389.17682 0.024896966 0.032450396 0.022981306 0.019259195 -389.17682 0 1270400 -389.17682 -389.17682 -0.015634389 -0.01441144 -0.019346056 -0.013145672 -389.17682 0 1270493 -389.17682 -389.17682 0.00029329521 0.00027667039 0.00034439231 0.00025882293 -389.17682 0 Loop time of 0.400724 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174673174 -389.176819587 -389.176819587 Force two-norm initial, final = 0.469058 6.17196e-07 Force max component initial, final = 0.415429 4.09452e-07 Final line search alpha, max atom move = 1 4.09452e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32285 | 0.32285 | 0.32285 | 0.0 | 80.57 Neigh | 0.022725 | 0.022725 | 0.022725 | 0.0 | 5.67 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.46 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.14 Other | | 0.04062 | | | 10.14 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 72 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 : 1270493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270493 -389.2402 -389.2402 -273.44606 -133.28882 -96.731174 -590.31817 -389.2402 0 1270500 -389.24285 -389.24285 -32.821605 -33.143638 -40.876318 -24.444859 -389.24285 0 1270600 -389.24466 -389.24466 0.7928873 2.4300496 -0.82443665 0.77304901 -389.24466 0 1270700 -389.24467 -389.24467 0.050082935 -0.63932951 0.63703055 0.15254777 -389.24467 0 1270800 -389.24467 -389.24467 0.30183591 0.3924965 0.53467314 -0.021661921 -389.24467 0 1270900 -389.24467 -389.24467 0.098456853 -0.0044448542 0.2057469 0.094068517 -389.24467 0 1271000 -389.24467 -389.24467 0.026478179 0.01577271 0.14024076 -0.07657893 -389.24467 0 1271100 -389.24467 -389.24467 0.015356221 0.014960313 0.026888563 0.0042197882 -389.24467 0 1271200 -389.24467 -389.24467 -9.576351e-06 -0.00010502411 0.0013980096 -0.0013217145 -389.24467 0 1271300 -389.24467 -389.24467 -0.00084106212 -0.00094604016 -0.00086481574 -0.00071233047 -389.24467 0 1271400 -389.24467 -389.24467 -4.0179327e-07 -1.52962e-07 -8.680372e-07 -1.8438061e-07 -389.24467 0 1271500 -389.24467 -389.24467 -9.5884615e-08 -7.6660637e-08 -1.0653376e-07 -1.0445945e-07 -389.24467 0 1271553 -389.24467 -389.24467 -9.8455483e-10 -7.5517103e-10 -7.4698316e-10 -1.4515103e-09 -389.24467 0 Loop time of 0.788555 on 1 procs for 1060 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240202974 -389.244671021 -389.244671021 Force two-norm initial, final = 0.752348 5.06382e-12 Force max component initial, final = 0.701849 1.72599e-12 Final line search alpha, max atom move = 1 1.72599e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66089 | 0.66089 | 0.66089 | 0.0 | 83.81 Neigh | 0.017373 | 0.017373 | 0.017373 | 0.0 | 2.20 Comm | 0.025014 | 0.025014 | 0.025014 | 0.0 | 3.17 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.14 Other | | 0.0839 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271553 -389.31102 -389.31102 -251.90286 -102.77988 -86.773898 -566.1548 -389.31102 0 1271600 -389.31474 -389.31474 13.477423 -0.88413968 31.157806 10.158602 -389.31474 0 1271700 -389.31497 -389.31497 -20.370266 -18.367862 -32.626176 -10.116761 -389.31497 0 1271800 -389.31497 -389.31497 0.79859211 1.1592531 0.7808547 0.45566853 -389.31497 0 1271900 -389.31497 -389.31497 -0.34230645 -0.095120998 -0.23733249 -0.69446585 -389.31497 0 1272000 -389.31497 -389.31497 -0.00082995799 -0.0089906742 0.00077081138 0.0057299889 -389.31497 0 1272100 -389.31497 -389.31497 -0.011310855 -0.0097034678 -0.025729683 0.0015005856 -389.31497 0 1272200 -389.31497 -389.31497 -0.00065922897 -0.0005978888 -0.00066637133 -0.00071342679 -389.31497 0 1272300 -389.31497 -389.31497 -1.1021745e-07 -7.1637587e-06 8.8157365e-06 -1.9826302e-06 -389.31497 0 1272400 -389.31497 -389.31497 -1.926506e-08 -1.1898354e-08 -3.8181378e-08 -7.7154466e-09 -389.31497 0 1272449 -389.31497 -389.31497 3.5827686e-09 3.6350911e-09 3.8251662e-09 3.2880485e-09 -389.31497 0 Loop time of 0.560632 on 1 procs for 896 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 = -389.31102463 -389.314970239 -389.314970239 Force two-norm initial, final = 0.716859 9.6139e-12 Force max component initial, final = 0.672791 4.54351e-12 Final line search alpha, max atom move = 1 4.54351e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46331 | 0.46331 | 0.46331 | 0.0 | 82.64 Neigh | 0.017645 | 0.017645 | 0.017645 | 0.0 | 3.15 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 3.45 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.15 Other | | 0.05935 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1272449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272449 -389.37386 -389.37386 -175.23667 -67.003329 -49.47101 -409.23566 -389.37386 0 1272500 -389.37619 -389.37619 8.2843795 5.7177813 11.748277 7.38708 -389.37619 0 1272600 -389.37629 -389.37629 -0.64564033 -0.78706959 -0.52424834 -0.62560306 -389.37629 0 1272700 -389.37629 -389.37629 -0.2813363 0.02951669 -0.74714515 -0.12638044 -389.37629 0 1272800 -389.37629 -389.37629 -0.27358291 -0.30893531 -0.26126216 -0.25055125 -389.37629 0 1272900 -389.37629 -389.37629 -0.04585086 -0.036365959 -0.090514547 -0.010672074 -389.37629 0 1273000 -389.37629 -389.37629 -0.01624147 -0.015429589 0.013629297 -0.046924119 -389.37629 0 1273100 -389.37629 -389.37629 0.0033583446 -0.0099342286 0.0056651736 0.014344089 -389.37629 0 1273200 -389.37629 -389.37629 -0.019406346 -0.020987434 -0.015085895 -0.02214571 -389.37629 0 1273300 -389.37629 -389.37629 -7.9729704e-06 -9.4891289e-06 -2.5775738e-05 1.1345955e-05 -389.37629 0 1273400 -389.37629 -389.37629 6.8295045e-06 7.0936454e-06 6.285872e-06 7.1089962e-06 -389.37629 0 1273500 -389.37629 -389.37629 5.8452957e-08 6.3747796e-08 1.239941e-07 -1.2383029e-08 -389.37629 0 1273600 -389.37629 -389.37629 -1.6219087e-07 -1.9676745e-07 -1.2684639e-07 -1.6295878e-07 -389.37629 0 1273690 -389.37629 -389.37629 2.238655e-09 3.046929e-09 -3.6986016e-11 3.7060221e-09 -389.37629 0 Loop time of 0.776822 on 1 procs for 1241 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 = -389.373859223 -389.376294168 -389.376294168 Force two-norm initial, final = 0.520954 6.35771e-12 Force max component initial, final = 0.486123 4.40284e-12 Final line search alpha, max atom move = 1 4.40284e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6449 | 0.6449 | 0.6449 | 0.0 | 83.02 Neigh | 0.020811 | 0.020811 | 0.020811 | 0.0 | 2.68 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 3.42 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.15 Other | | 0.08317 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 60 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 : 1273690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273690 -389.41784 -389.41784 -91.136447 -57.820847 2.05814 -217.64663 -389.41784 0 1273700 -389.41872 -389.41872 83.640766 49.177987 0.61811999 201.12619 -389.41872 0 1273800 -389.41892 -389.41892 0.22102947 0.42844671 -0.12289934 0.35754104 -389.41892 0 1273900 -389.41893 -389.41893 -0.68875622 -0.39998868 -0.53103646 -1.1352435 -389.41893 0 1274000 -389.41893 -389.41893 -1.2536465 -1.1951129 -1.0467937 -1.519033 -389.41893 0 1274100 -389.41893 -389.41893 -0.26939333 0.020165729 -0.31248486 -0.51586086 -389.41893 0 1274200 -389.41893 -389.41893 -0.073419714 -0.14958882 -0.041050728 -0.029619598 -389.41893 0 1274300 -389.41893 -389.41893 -0.11182592 -0.20385958 0.057307795 -0.18892597 -389.41893 0 1274400 -389.41893 -389.41893 -0.0005930291 0.0069206836 0.0072432088 -0.01594298 -389.41893 0 1274500 -389.41893 -389.41893 -8.9072983e-05 0.0011318177 -0.00074970308 -0.0006493336 -389.41893 0 1274600 -389.41893 -389.41893 -9.4215933e-08 2.4984657e-06 -6.5131802e-07 -2.1297955e-06 -389.41893 0 1274685 -389.41893 -389.41893 1.4526724e-07 1.7133655e-07 1.3499383e-07 1.2947133e-07 -389.41893 0 Loop time of 0.615331 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 = -389.417835457 -389.418927444 -389.418927444 Force two-norm initial, final = 0.290768 3.07115e-10 Force max component initial, final = 0.258469 2.03437e-10 Final line search alpha, max atom move = 1 2.03437e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51778 | 0.51778 | 0.51778 | 0.0 | 84.15 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 1.68 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 3.30 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.15 Other | | 0.0658 | | | 10.69 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1274685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274685 -389.43583 -389.43583 -10.116388 -31.917309 58.904077 -57.335933 -389.43583 0 1274700 -389.43602 -389.43602 -34.893362 -38.862934 -2.0254047 -63.791749 -389.43602 0 1274800 -389.43606 -389.43606 -4.2283068 -4.2523149 -3.404608 -5.0279974 -389.43606 0 1274900 -389.43606 -389.43606 0.42165846 0.53358253 0.35817354 0.37321931 -389.43606 0 1275000 -389.43606 -389.43606 0.00014933396 0.00072268795 -0.00051045711 0.00023577105 -389.43606 0 1275033 -389.43606 -389.43606 -2.5741665e-05 -2.8745613e-05 -2.594968e-05 -2.2529702e-05 -389.43606 0 Loop time of 0.220666 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435828794 -389.436061802 -389.436061802 Force two-norm initial, final = 0.116834 8.82677e-08 Force max component initial, final = 0.069942 3.41306e-08 Final line search alpha, max atom move = 1 3.41306e-08 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18036 | 0.18036 | 0.18036 | 0.0 | 81.73 Neigh | 0.0094056 | 0.0094056 | 0.0094056 | 0.0 | 4.26 Comm | 0.007699 | 0.007699 | 0.007699 | 0.0 | 3.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.16 Other | | 0.02278 | | | 10.32 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1275033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275033 -389.42715 -389.42715 66.518674 62.599129 112.92207 24.034818 -389.42715 0 1275100 -389.42738 -389.42738 0.34376958 0.36726767 0.49976821 0.16427284 -389.42738 0 1275200 -389.42738 -389.42738 -0.010251316 -0.038014912 -0.067166333 0.074427297 -389.42738 0 1275300 -389.42738 -389.42738 0.00044194855 -0.00043659124 -0.00074757971 0.0025100166 -389.42738 0 1275400 -389.42738 -389.42738 2.204523e-06 6.3653884e-05 0.00010346677 -0.00016050708 -389.42738 0 1275433 -389.42738 -389.42738 2.9083716e-05 0.00017371499 -0.00015619909 6.9735242e-05 -389.42738 0 Loop time of 0.23939 on 1 procs for 400 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427147314 -389.427383867 -389.427383867 Force two-norm initial, final = 0.167899 3.13744e-07 Force max component initial, final = 0.134074 2.06272e-07 Final line search alpha, max atom move = 1 2.06272e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20087 | 0.20087 | 0.20087 | 0.0 | 83.91 Neigh | 0.004468 | 0.004468 | 0.004468 | 0.0 | 1.87 Comm | 0.0079379 | 0.0079379 | 0.0079379 | 0.0 | 3.32 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.17 Other | | 0.02565 | | | 10.72 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275433 -389.38636 -389.38636 114.3497 62.08783 81.832781 199.12849 -389.38636 0 1275500 -389.38777 -389.38777 -0.46575973 -0.85982278 -0.4797661 -0.057690313 -389.38777 0 1275600 -389.38778 -389.38778 -0.74331583 -0.62938551 -1.0511888 -0.54937313 -389.38778 0 1275700 -389.38778 -389.38778 -0.5904162 -0.90006522 -0.74104215 -0.13014123 -389.38778 0 1275800 -389.38778 -389.38778 0.056153992 -0.092870941 0.20095736 0.060375558 -389.38778 0 1275900 -389.38778 -389.38778 0.18665391 0.1398092 0.24946733 0.17068521 -389.38778 0 1276000 -389.38778 -389.38778 0.004826061 0.0078840131 0.0022243991 0.004369771 -389.38778 0 1276100 -389.38778 -389.38778 0.00014575217 0.00017628605 0.00027529913 -1.4328685e-05 -389.38778 0 1276200 -389.38778 -389.38778 1.6119957e-05 2.4822259e-05 -7.1858441e-06 3.0723455e-05 -389.38778 0 1276300 -389.38778 -389.38778 1.5298573e-07 1.2809655e-07 1.3755663e-07 1.9330401e-07 -389.38778 0 1276395 -389.38778 -389.38778 7.4688012e-09 -9.6923238e-09 2.3308065e-08 8.7906621e-09 -389.38778 0 Loop time of 0.599735 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386357571 -389.387779048 -389.387779048 Force two-norm initial, final = 0.307108 3.22843e-11 Force max component initial, final = 0.236449 2.76776e-11 Final line search alpha, max atom move = 1 2.76776e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49406 | 0.49406 | 0.49406 | 0.0 | 82.38 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 3.62 Comm | 0.020397 | 0.020397 | 0.020397 | 0.0 | 3.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.14 Other | | 0.06256 | | | 10.43 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276395 -389.31512 -389.31512 236.05339 160.19763 91.589689 456.37285 -389.31512 0 1276400 -389.31788 -389.31788 3.8214294 -42.506586 -59.318696 113.28957 -389.31788 0 1276500 -389.31867 -389.31867 5.6268942 5.7151808 5.1753577 5.9901441 -389.31867 0 1276600 -389.31869 -389.31869 -0.69848873 -0.79414858 -1.2428631 -0.058454489 -389.31869 0 1276700 -389.31869 -389.31869 -0.0010307868 -0.001157421 0.0018574915 -0.0037924309 -389.31869 0 1276800 -389.31869 -389.31869 -8.7415353e-07 -5.0983717e-05 4.9964147e-05 -1.6028899e-06 -389.31869 0 1276891 -389.31869 -389.31869 -6.3429799e-09 -6.7239439e-08 4.2372532e-08 5.837968e-09 -389.31869 0 Loop time of 0.31225 on 1 procs for 496 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 = -389.315118823 -389.318685447 -389.318685447 Force two-norm initial, final = 0.63102 1.19017e-10 Force max component initial, final = 0.541981 7.98773e-11 Final line search alpha, max atom move = 1 7.98773e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25042 | 0.25042 | 0.25042 | 0.0 | 80.20 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 6.07 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 3.49 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.17 Other | | 0.03135 | | | 10.04 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1276891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276891 -389.22051 -389.22051 289.29045 167.25558 78.733407 621.88235 -389.22051 0 1276900 -389.22495 -389.22495 -479.83901 -439.53202 -450.00814 -549.97687 -389.22495 0 1277000 -389.22598 -389.22598 12.759265 8.1747427 13.937882 16.165172 -389.22598 0 1277100 -389.226 -389.226 -0.71982115 0.45776107 -0.95871033 -1.6585142 -389.226 0 1277200 -389.226 -389.226 0.029499841 0.46151933 -0.51214809 0.13912828 -389.226 0 1277254 -389.226 -389.226 0.0030637888 0.0082635629 -0.027683919 0.028611722 -389.226 0 Loop time of 0.255765 on 1 procs for 363 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 = -389.220508543 -389.22599742 -389.22599742 Force two-norm initial, final = 0.822563 5.98399e-05 Force max component initial, final = 0.738731 3.39846e-05 Final line search alpha, max atom move = 1 3.39846e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19341 | 0.19341 | 0.19341 | 0.0 | 75.62 Neigh | 0.026121 | 0.026121 | 0.026121 | 0.0 | 10.21 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 4.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.14 Other | | 0.02544 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1277254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277254 -389.11246 -389.11246 286.93599 92.207505 56.58844 712.01203 -389.11246 0 1277300 -389.11909 -389.11909 -4.4986851 -5.8038625 -8.0117913 0.3195985 -389.11909 0 1277400 -389.11926 -389.11926 5.6626705 4.8118568 7.5175446 4.65861 -389.11926 0 1277500 -389.11926 -389.11926 0.11012535 0.093392359 0.058569299 0.17841439 -389.11926 0 1277600 -389.11926 -389.11926 0.3003704 0.31803997 0.072617611 0.51045362 -389.11926 0 1277700 -389.11926 -389.11926 0.21158082 0.27911386 0.15347656 0.20215205 -389.11926 0 1277800 -389.11926 -389.11926 0.011626808 0.010114673 0.022592664 0.0021730861 -389.11926 0 1277893 -389.11926 -389.11926 -0.0026125578 -0.0030063753 -0.0021305256 -0.0027007726 -389.11926 0 Loop time of 0.429859 on 1 procs for 639 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112461403 -389.119263903 -389.119263903 Force two-norm initial, final = 0.908475 5.58537e-06 Force max component initial, final = 0.846085 3.57451e-06 Final line search alpha, max atom move = 1 3.57451e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33354 | 0.33354 | 0.33354 | 0.0 | 77.59 Neigh | 0.036345 | 0.036345 | 0.036345 | 0.0 | 8.46 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.69 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.14 Other | | 0.04339 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 111 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 : 1277893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277893 -389.00335 -389.00335 282.00409 78.539796 29.356386 738.11608 -389.00335 0 1277900 -389.00823 -389.00823 -35.17522 -55.653039 -53.042419 3.1697992 -389.00823 0 1278000 -389.01044 -389.01044 3.4653737 4.235578 4.6610494 1.4994937 -389.01044 0 1278100 -389.01049 -389.01049 -11.481772 -12.974871 -10.410352 -11.060092 -389.01049 0 1278200 -389.01049 -389.01049 -0.47051039 -0.29572754 -0.9298741 -0.18592954 -389.01049 0 1278300 -389.01049 -389.01049 -0.29343281 0.12157439 -0.4858199 -0.51605292 -389.01049 0 1278400 -389.01049 -389.01049 0.0066332387 0.024135642 0.0066563441 -0.01089227 -389.01049 0 1278500 -389.01049 -389.01049 8.319172e-06 4.5313963e-05 3.8812046e-06 -2.4237651e-05 -389.01049 0 1278600 -389.01049 -389.01049 3.0010313e-09 -4.633728e-09 2.9243579e-08 -1.5606757e-08 -389.01049 0 1278690 -389.01049 -389.01049 1.1775774e-08 1.8152731e-08 4.9276919e-09 1.22469e-08 -389.01049 0 Loop time of 0.517465 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003347212 -389.010491763 -389.010491763 Force two-norm initial, final = 0.931263 6.99715e-11 Force max component initial, final = 0.877475 2.15935e-11 Final line search alpha, max atom move = 1 2.15935e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40685 | 0.40685 | 0.40685 | 0.0 | 78.62 Neigh | 0.039352 | 0.039352 | 0.039352 | 0.0 | 7.60 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 3.63 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.15 Other | | 0.0516 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 123 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 : 1278690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278690 -388.9031 -388.9031 364.15842 212.84655 88.506078 791.12265 -388.9031 0 1278700 -388.90903 -388.90903 276.99997 160.47578 0.62572968 669.89841 -388.90903 0 1278800 -388.91155 -388.91155 8.5143296 11.252648 28.597058 -14.306718 -388.91155 0 1278900 -388.91166 -388.91166 0.2330723 0.45967851 -0.18383657 0.42337495 -388.91166 0 1279000 -388.91166 -388.91166 0.86570057 2.1541604 0.48522648 -0.042285183 -388.91166 0 1279100 -388.91166 -388.91166 0.0012673736 -0.011312307 0.011651723 0.0034627049 -388.91166 0 1279200 -388.91166 -388.91166 -0.0017046938 0.020952682 -0.040655574 0.014588811 -388.91166 0 1279300 -388.91166 -388.91166 -2.4303185e-05 -6.422513e-06 -2.1297829e-05 -4.5189213e-05 -388.91166 0 1279400 -388.91166 -388.91166 -5.4441825e-08 -2.1961623e-08 4.124403e-09 -1.4548826e-07 -388.91166 0 1279456 -388.91166 -388.91166 3.6881896e-07 3.3091914e-07 5.2582081e-07 2.4971692e-07 -388.91166 0 Loop time of 0.51998 on 1 procs for 766 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 = -388.903104402 -388.911661821 -388.911661821 Force two-norm initial, final = 1.02279 8.12506e-10 Force max component initial, final = 0.940956 6.25961e-10 Final line search alpha, max atom move = 1 6.25961e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 77.77 Neigh | 0.043874 | 0.043874 | 0.043874 | 0.0 | 8.44 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 3.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.14 Other | | 0.052 | | | 10.00 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 130 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 : 1279456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279456 -388.95923 -388.95923 -221.59724 -73.063342 -164.71148 -427.01689 -388.95923 0 1279500 -388.9619 -388.9619 -51.48126 -32.07191 -61.763546 -60.608326 -388.9619 0 1279600 -388.96209 -388.96209 -7.7263621 -11.918258 -5.4332587 -5.8275695 -388.96209 0 1279700 -388.9621 -388.9621 0.54485166 0.93418826 0.18671829 0.51364843 -388.9621 0 1279800 -388.9621 -388.9621 -0.34885057 -0.78254612 -0.32095688 0.056951277 -388.9621 0 1279900 -388.9621 -388.9621 -0.0069600986 -0.0205125 0.047823838 -0.048191634 -388.9621 0 1279940 -388.9621 -388.9621 -0.0032367233 -0.0014492104 -0.0038628986 -0.0043980608 -388.9621 0 Loop time of 0.313523 on 1 procs for 484 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959232933 -388.962101159 -388.962101159 Force two-norm initial, final = 0.569594 1.30916e-05 Force max component initial, final = 0.508277 5.23532e-06 Final line search alpha, max atom move = 1 5.23532e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24691 | 0.24691 | 0.24691 | 0.0 | 78.75 Neigh | 0.024235 | 0.024235 | 0.024235 | 0.0 | 7.73 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 3.53 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.14 Other | | 0.03077 | | | 9.82 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: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1279940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279940 -388.87237 -388.87237 421.0055 325.35865 155.23936 782.41848 -388.87237 0 1280000 -388.8805 -388.8805 28.294202 34.668441 45.261016 4.953149 -388.8805 0 1280100 -388.8809 -388.8809 -3.2244818 -12.180868 11.731673 -9.22425 -388.8809 0 1280200 -388.88093 -388.88093 -1.0039769 -0.9133911 -1.6652697 -0.43326996 -388.88093 0 1280300 -388.88093 -388.88093 -0.09093338 -0.4246554 0.2678119 -0.11595664 -388.88093 0 1280400 -388.88093 -388.88093 -0.0011532087 0.0011265697 -0.0072051662 0.0026189703 -388.88093 0 1280500 -388.88093 -388.88093 0.0043844734 0.0069925936 -0.0017909965 0.0079518231 -388.88093 0 1280600 -388.88093 -388.88093 7.2247624e-06 -9.0439098e-05 0.00013031994 -1.820655e-05 -388.88093 0 1280700 -388.88093 -388.88093 6.0665412e-07 9.8996556e-07 2.5429889e-07 5.7569789e-07 -388.88093 0 1280740 -388.88093 -388.88093 -8.7325723e-08 -9.1243571e-08 -9.7487356e-08 -7.3246242e-08 -388.88093 0 Loop time of 0.566568 on 1 procs for 800 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872365336 -388.880933162 -388.880933162 Force two-norm initial, final = 1.06108 1.85453e-10 Force max component initial, final = 0.930855 1.16102e-10 Final line search alpha, max atom move = 1 1.16102e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44055 | 0.44055 | 0.44055 | 0.0 | 77.76 Neigh | 0.045401 | 0.045401 | 0.045401 | 0.0 | 8.01 Comm | 0.021317 | 0.021317 | 0.021317 | 0.0 | 3.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.14 Other | | 0.05835 | | | 10.30 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: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 146 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280740 -388.81272 -388.81272 287.74813 129.57084 102.92886 630.7447 -388.81272 0 1280800 -388.8181 -388.8181 6.5640575 -179.24863 153.18022 45.760579 -388.8181 0 1280900 -388.81857 -388.81857 3.2249561 3.7577128 3.8667055 2.0504498 -388.81857 0 1281000 -388.81859 -388.81859 0.23532697 0.013008679 0.53677409 0.15619814 -388.81859 0 1281100 -388.81859 -388.81859 -0.055050378 0.37004925 -0.22071441 -0.31448598 -388.81859 0 1281200 -388.81859 -388.81859 -0.0019977041 -0.0034739957 -0.0015465781 -0.00097253843 -388.81859 0 1281294 -388.81859 -388.81859 -0.00016597969 -0.00027830198 8.9144466e-05 -0.00030878156 -388.81859 0 Loop time of 0.402652 on 1 procs for 554 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.812722778 -388.818589424 -388.818589424 Force two-norm initial, final = 0.803702 1.46549e-06 Force max component initial, final = 0.751056 3.67611e-07 Final line search alpha, max atom move = 1 3.67611e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29622 | 0.29622 | 0.29622 | 0.0 | 73.57 Neigh | 0.051881 | 0.051881 | 0.051881 | 0.0 | 12.88 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 3.82 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.14 Other | | 0.03851 | | | 9.56 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281294 -388.76536 -388.76536 186.99276 127.87441 65.367529 367.73636 -388.76536 0 1281300 -388.767 -388.767 -131.78338 -152.15712 -174.76078 -68.432253 -388.767 0 1281400 -388.76807 -388.76807 -29.556421 -24.047747 -28.104004 -36.517513 -388.76807 0 1281500 -388.76808 -388.76808 -0.24629298 -0.24060615 -0.16582614 -0.33244664 -388.76808 0 1281600 -388.76809 -388.76809 -0.087194995 0.13929855 -0.46852659 0.067643047 -388.76809 0 1281700 -388.76809 -388.76809 -2.7551524e-05 -0.0061726906 -0.0024657687 0.0085558047 -388.76809 0 1281800 -388.76809 -388.76809 0.00026781702 0.0014862572 -9.1157155e-06 -0.00067369045 -388.76809 0 1281900 -388.76809 -388.76809 5.4325834e-06 5.6630593e-06 4.8696171e-06 5.7650736e-06 -388.76809 0 1282000 -388.76809 -388.76809 6.3132366e-07 6.8541412e-07 8.7072707e-07 3.3782978e-07 -388.76809 0 1282058 -388.76809 -388.76809 1.5922508e-07 2.6847903e-07 -1.9299444e-07 4.0219063e-07 -388.76809 0 Loop time of 0.495599 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 = -388.765358637 -388.768085168 -388.768085168 Force two-norm initial, final = 0.495146 6.59367e-10 Force max component initial, final = 0.438151 4.79182e-10 Final line search alpha, max atom move = 1 4.79182e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39499 | 0.39499 | 0.39499 | 0.0 | 79.70 Neigh | 0.031345 | 0.031345 | 0.031345 | 0.0 | 6.32 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 3.58 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.15 Other | | 0.05062 | | | 10.21 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 94 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 : 1282058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282058 -388.7287 -388.7287 203.8461 230.93274 66.417357 314.1882 -388.7287 0 1282100 -388.73093 -388.73093 27.506171 24.185148 20.566521 37.766843 -388.73093 0 1282200 -388.73109 -388.73109 -1.8972182 -0.39208179 -0.71515822 -4.5844146 -388.73109 0 1282300 -388.7311 -388.7311 -0.13351424 0.53602562 -0.55261427 -0.38395408 -388.7311 0 1282400 -388.7311 -388.7311 0.090971581 -0.25327451 0.1308619 0.39532735 -388.7311 0 1282500 -388.7311 -388.7311 -0.015543021 -0.028853678 0.00092385742 -0.018699243 -388.7311 0 1282600 -388.7311 -388.7311 -0.00043346418 0.00092362025 -0.0022912382 6.722545e-05 -388.7311 0 1282632 -388.7311 -388.7311 -0.00011147323 -0.00023328391 3.7765506e-05 -0.00013890128 -388.7311 0 Loop time of 0.373072 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.728699666 -388.731098965 -388.731098965 Force two-norm initial, final = 0.489725 5.70107e-07 Force max component initial, final = 0.374498 2.78137e-07 Final line search alpha, max atom move = 1 2.78137e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29971 | 0.29971 | 0.29971 | 0.0 | 80.33 Neigh | 0.021007 | 0.021007 | 0.021007 | 0.0 | 5.63 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 3.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.15 Other | | 0.03839 | | | 10.29 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 1282632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282632 -388.70904 -388.70904 202.35192 332.27095 54.125649 220.65917 -388.70904 0 1282700 -388.71061 -388.71061 30.50135 42.695972 17.241574 31.566503 -388.71061 0 1282800 -388.71069 -388.71069 0.76228328 1.4564139 -1.3232549 2.1536908 -388.71069 0 1282900 -388.71069 -388.71069 0.74117525 0.33089732 1.121593 0.77103543 -388.71069 0 1283000 -388.71069 -388.71069 -0.03071234 0.0038421034 -0.024637776 -0.071341347 -388.71069 0 1283100 -388.71069 -388.71069 -0.0013608312 -0.0033306464 -0.0022284367 0.0014765895 -388.71069 0 1283200 -388.71069 -388.71069 -0.003920533 -0.0048165922 -0.0043285919 -0.002616415 -388.71069 0 1283300 -388.71069 -388.71069 -0.00046843625 -0.00061539059 -0.00051157786 -0.0002783403 -388.71069 0 1283400 -388.71069 -388.71069 3.5689332e-07 7.1721116e-07 2.780378e-07 7.5430995e-08 -388.71069 0 1283500 -388.71069 -388.71069 8.7060016e-09 -1.774283e-08 5.649552e-08 -1.2634685e-08 -388.71069 0 1283600 -388.71069 -388.71069 1.4137674e-09 -1.6588609e-09 -2.8742871e-10 6.1875919e-09 -388.71069 0 1283621 -388.71069 -388.71069 -1.0061101e-08 -2.4905024e-08 -9.0740514e-10 -4.370874e-09 -388.71069 0 Loop time of 0.607563 on 1 procs for 989 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 = -388.709040241 -388.710693801 -388.710693801 Force two-norm initial, final = 0.489383 3.68229e-11 Force max component initial, final = 0.396236 2.97042e-11 Final line search alpha, max atom move = 1 2.97042e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5052 | 0.5052 | 0.5052 | 0.0 | 83.15 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 2.50 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 3.44 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.16 Other | | 0.0651 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1283621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283621 -388.70342 -388.70342 25.110651 45.156763 12.714824 17.460366 -388.70342 0 1283700 -388.70349 -388.70349 0.37509969 1.2608642 -5.199255 5.0636899 -388.70349 0 1283800 -388.70349 -388.70349 -0.059572245 -0.090426627 -0.042539565 -0.045750543 -388.70349 0 1283869 -388.70349 -388.70349 0.042083477 0.010846677 0.058861922 0.056541831 -388.70349 0 Loop time of 0.152541 on 1 procs for 248 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70341645 -388.703494022 -388.703494022 Force two-norm initial, final = 0.0641408 0.000125438 Force max component initial, final = 0.053877 7.02365e-05 Final line search alpha, max atom move = 1 7.02365e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12683 | 0.12683 | 0.12683 | 0.0 | 83.14 Neigh | 0.0039887 | 0.0039887 | 0.0039887 | 0.0 | 2.61 Comm | 0.0053589 | 0.0053589 | 0.0053589 | 0.0 | 3.51 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.15 Other | | 0.01609 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1283869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283869 -388.70468 -388.70468 -41.193829 -11.798979 -37.051203 -74.731306 -388.70468 0 1283900 -388.70476 -388.70476 -49.697568 -55.117483 -42.868456 -51.106765 -388.70476 0 1284000 -388.70478 -388.70478 1.1622767 0.8192314 2.0971843 0.57041427 -388.70478 0 1284100 -388.70478 -388.70478 0.092387718 0.10322126 0.084244424 0.089697472 -388.70478 0 1284200 -388.70478 -388.70478 0.025956768 0.037574316 0.0028052426 0.037490745 -388.70478 0 1284300 -388.70478 -388.70478 -0.0017975047 -0.020860897 -0.0068150743 0.022283457 -388.70478 0 1284400 -388.70478 -388.70478 -1.8520639e-05 -9.3831273e-06 1.6223181e-06 -4.7801109e-05 -388.70478 0 1284500 -388.70478 -388.70478 4.6312685e-08 -8.6773467e-07 1.3773261e-06 -3.7065337e-07 -388.70478 0 1284600 -388.70478 -388.70478 1.0665289e-08 7.4339099e-09 2.8400868e-08 -3.8389118e-09 -388.70478 0 1284700 -388.70478 -388.70478 -1.6684839e-09 -7.6714638e-09 9.4766262e-09 -6.8106141e-09 -388.70478 0 1284779 -388.70478 -388.70478 9.3317651e-09 8.1887278e-09 1.3816204e-08 5.9903631e-09 -388.70478 0 Loop time of 0.594034 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704684642 -388.7047845 -388.7047845 Force two-norm initial, final = 0.101538 2.82661e-11 Force max component initial, final = 0.0891706 1.64835e-11 Final line search alpha, max atom move = 1 1.64835e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 83.35 Neigh | 0.01276 | 0.01276 | 0.01276 | 0.0 | 2.15 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 3.38 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.15 Other | | 0.06505 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 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 : 1284779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284779 -388.71604 -388.71604 -194.21631 -259.59482 -84.447262 -238.60686 -388.71604 0 1284800 -388.71711 -388.71711 7.1564689 2.7977857 31.41395 -12.742329 -388.71711 0 1284900 -388.71752 -388.71752 2.6824074 4.9390049 5.4218847 -2.3136674 -388.71752 0 1285000 -388.71752 -388.71752 0.62206466 0.30064292 0.60298937 0.96256168 -388.71752 0 1285100 -388.71752 -388.71752 1.1296848 0.9437986 1.0346412 1.4106146 -388.71752 0 1285200 -388.71753 -388.71753 0.029664276 0.3567268 -0.24080289 -0.026931081 -388.71753 0 1285300 -388.71753 -388.71753 0.015653223 0.084361836 -0.02756589 -0.0098362771 -388.71753 0 1285400 -388.71753 -388.71753 0.05393644 0.051229847 0.065393366 0.045186107 -388.71753 0 1285500 -388.71753 -388.71753 0.0001811057 0.0002595418 -0.00012007634 0.00040385165 -388.71753 0 1285600 -388.71753 -388.71753 -3.8706368e-05 -3.7544937e-05 -8.8570553e-05 9.9963849e-06 -388.71753 0 1285700 -388.71753 -388.71753 -3.1849624e-07 4.76178e-07 -2.888265e-07 -1.1428402e-06 -388.71753 0 1285800 -388.71753 -388.71753 1.2147647e-10 8.341835e-08 -1.589544e-08 -6.7158481e-08 -388.71753 0 1285828 -388.71753 -388.71753 9.7608654e-09 -4.4078243e-09 1.1142447e-08 2.2547974e-08 -388.71753 0 Loop time of 0.665561 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716035223 -388.717525664 -388.717525664 Force two-norm initial, final = 0.438854 3.26698e-11 Force max component initial, final = 0.309714 2.68995e-11 Final line search alpha, max atom move = 1 2.68995e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55022 | 0.55022 | 0.55022 | 0.0 | 82.67 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.38 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 3.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.15 Other | | 0.06909 | | | 10.38 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1285828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285828 -388.74573 -388.74573 -242.75205 -286.27675 -101.4962 -340.48321 -388.74573 0 1285900 -388.74819 -388.74819 7.1308232 7.358273 7.2701269 6.7640697 -388.74819 0 1286000 -388.74836 -388.74836 -0.87073883 -0.17274386 -2.278982 -0.16049058 -388.74836 0 1286100 -388.74836 -388.74836 -1.1187997 -0.52992257 -0.66765841 -2.158818 -388.74836 0 1286200 -388.74836 -388.74836 1.1585307 1.4860262 1.0315789 0.95798709 -388.74836 0 1286300 -388.74836 -388.74836 0.0043005124 -0.0025048078 0.040186762 -0.024780417 -388.74836 0 1286400 -388.74836 -388.74836 0.0012248238 -0.0017969949 -0.0015290552 0.0070005214 -388.74836 0 1286500 -388.74836 -388.74836 -2.071087e-05 -0.00015630605 0.00022935734 -0.0001351839 -388.74836 0 1286600 -388.74836 -388.74836 6.836164e-07 6.9581988e-07 6.8284825e-07 6.7218108e-07 -388.74836 0 1286700 -388.74836 -388.74836 -9.3310289e-08 -9.5655362e-08 -7.4230004e-08 -1.100455e-07 -388.74836 0 1286776 -388.74836 -388.74836 2.6346726e-09 1.4001975e-09 1.8797535e-09 4.6240667e-09 -388.74836 0 Loop time of 0.593552 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.745733781 -388.74836424 -388.74836424 Force two-norm initial, final = 0.557115 1.02834e-11 Force max component initial, final = 0.406024 5.51384e-12 Final line search alpha, max atom move = 1 5.51384e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49679 | 0.49679 | 0.49679 | 0.0 | 83.70 Neigh | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.28 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 3.36 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.15 Other | | 0.06223 | | | 10.48 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 1286776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286776 -388.79211 -388.79211 -207.00043 -158.49992 -93.116416 -369.38495 -388.79211 0 1286800 -388.79448 -388.79448 -3.4035921 -53.595603 55.372682 -11.987856 -388.79448 0 1286900 -388.79486 -388.79486 -4.4753464 -2.4933987 -0.2893975 -10.643243 -388.79486 0 1287000 -388.79487 -388.79487 -0.56113944 -1.1304312 -0.0416732 -0.51131392 -388.79487 0 1287100 -388.79487 -388.79487 -0.90301937 0.33083666 -1.4803395 -1.5595552 -388.79487 0 1287200 -388.79487 -388.79487 0.035201984 0.28711658 -0.83211857 0.65060794 -388.79487 0 1287300 -388.79487 -388.79487 0.0016329504 -0.00054387789 0.00020461461 0.0052381144 -388.79487 0 1287400 -388.79487 -388.79487 7.4739323e-05 -0.00079397863 -0.001493417 0.0025116136 -388.79487 0 1287500 -388.79487 -388.79487 -1.1729081e-06 -0.0001028651 5.7034513e-05 4.2311864e-05 -388.79487 0 1287600 -388.79487 -388.79487 2.1553266e-07 2.6279309e-07 2.9306704e-07 9.0737861e-08 -388.79487 0 1287700 -388.79487 -388.79487 1.5266705e-08 2.4433106e-09 2.3066801e-08 2.0290003e-08 -388.79487 0 1287732 -388.79487 -388.79487 4.498962e-09 -1.7499104e-09 4.2044443e-09 1.1042352e-08 -388.79487 0 Loop time of 0.714423 on 1 procs for 956 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.792109794 -388.794867824 -388.794867824 Force two-norm initial, final = 0.511739 1.45923e-11 Force max component initial, final = 0.44026 1.31615e-11 Final line search alpha, max atom move = 1 1.31615e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58985 | 0.58985 | 0.58985 | 0.0 | 82.56 Neigh | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.92 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 3.38 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.15 Other | | 0.07832 | | | 10.96 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 1287732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287732 -388.85006 -388.85006 -199.80863 -109.35832 -84.216825 -405.85073 -388.85006 0 1287800 -388.85316 -388.85316 -2.1649887 1.0924835 2.8308415 -10.418291 -388.85316 0 1287900 -388.85322 -388.85322 -3.329853 -4.4922726 -2.4189914 -3.078295 -388.85322 0 1288000 -388.85322 -388.85322 -1.9398885 -1.1131641 -1.9414143 -2.7650872 -388.85322 0 1288100 -388.85323 -388.85323 -8.0983635 -3.1936166 -12.577458 -8.5240153 -388.85323 0 1288200 -388.85323 -388.85323 -0.02978295 -0.17759153 0.093165392 -0.0049227167 -388.85323 0 1288300 -388.85323 -388.85323 -0.019614857 0.12295394 -0.18414371 0.0023451999 -388.85323 0 1288400 -388.85323 -388.85323 0.036138564 0.013713191 0.091957388 0.0027451117 -388.85323 0 1288500 -388.85323 -388.85323 -0.04311249 -0.011446545 -0.053018782 -0.064872142 -388.85323 0 1288600 -388.85323 -388.85323 -0.0012677964 -0.00041310817 -0.0029492592 -0.00044102168 -388.85323 0 1288700 -388.85323 -388.85323 -8.8422686e-08 1.9411497e-05 -1.8387566e-05 -1.289199e-06 -388.85323 0 1288800 -388.85323 -388.85323 -4.8618566e-08 -4.5503321e-08 -4.6943261e-08 -5.3409115e-08 -388.85323 0 1288873 -388.85323 -388.85323 3.8764405e-09 7.6253768e-09 -4.4227298e-09 8.4266744e-09 -388.85323 0 Loop time of 0.713983 on 1 procs for 1141 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850064428 -388.853229325 -388.853229325 Force two-norm initial, final = 0.536198 1.93583e-11 Force max component initial, final = 0.483522 1.00399e-11 Final line search alpha, max atom move = 1 1.00399e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59021 | 0.59021 | 0.59021 | 0.0 | 82.66 Neigh | 0.025014 | 0.025014 | 0.025014 | 0.0 | 3.50 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 3.43 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.15 Other | | 0.07305 | | | 10.23 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 79 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 : 1288873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288873 -388.91836 -388.91836 -256.98823 -188.86185 -98.031636 -484.07119 -388.91836 0 1288900 -388.92238 -388.92238 -20.298605 -56.046249 -1.4070406 -3.4425253 -388.92238 0 1289000 -388.92278 -388.92278 -26.90799 -27.44058 -24.194454 -29.088937 -388.92278 0 1289100 -388.92278 -388.92278 0.05445351 0.24458498 0.1176254 -0.19884985 -388.92278 0 1289200 -388.92278 -388.92278 -0.0066547404 -0.014076178 0.00055676831 -0.0064448116 -388.92278 0 1289300 -388.92278 -388.92278 0.0059523663 0.0042549947 0.0084463626 0.0051557418 -388.92278 0 1289400 -388.92278 -388.92278 0.0013414682 0.0015339275 0.0010949726 0.0013955045 -388.92278 0 1289500 -388.92278 -388.92278 1.1919725e-05 -0.00018634455 0.00029762256 -7.5518831e-05 -388.92278 0 1289600 -388.92278 -388.92278 -4.9540472e-05 -5.3740353e-05 -4.7990249e-05 -4.6890813e-05 -388.92278 0 1289700 -388.92278 -388.92278 2.0047856e-07 3.2503206e-07 1.3055631e-07 1.4584732e-07 -388.92278 0 1289783 -388.92278 -388.92278 -1.0872517e-09 -1.746263e-09 -2.4834958e-09 9.680035e-10 -388.92278 0 Loop time of 0.571272 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.918362909 -388.922781305 -388.922781305 Force two-norm initial, final = 0.660427 7.62409e-12 Force max component initial, final = 0.57649 2.95599e-12 Final line search alpha, max atom move = 1 2.95599e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47306 | 0.47306 | 0.47306 | 0.0 | 82.81 Neigh | 0.018992 | 0.018992 | 0.018992 | 0.0 | 3.32 Comm | 0.019189 | 0.019189 | 0.019189 | 0.0 | 3.36 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.15 Other | | 0.05904 | | | 10.33 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1289783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289783 -389.00186 -389.00186 -302.18125 -259.81154 -104.44926 -542.28296 -389.00186 0 1289800 -389.00644 -389.00644 -47.155857 -81.608037 59.4076 -119.26714 -389.00644 0 1289900 -389.00712 -389.00712 -7.5393116 -8.0475419 -8.7928025 -5.7775903 -389.00712 0 1290000 -389.00714 -389.00714 -0.71984188 -0.08921728 -1.0999235 -0.97038486 -389.00714 0 1290100 -389.00714 -389.00714 0.45400173 0.44950215 0.41212695 0.5003761 -389.00714 0 1290200 -389.00714 -389.00714 0.0012856071 -0.0081813193 0.010327296 0.0017108445 -389.00714 0 1290300 -389.00714 -389.00714 0.00062015581 0.00057576168 -0.000780103 0.0020648088 -389.00714 0 1290400 -389.00714 -389.00714 6.1659947e-05 5.6608609e-05 0.00010103531 2.7335924e-05 -389.00714 0 1290500 -389.00714 -389.00714 -8.2408511e-07 -6.2326421e-06 2.7548427e-06 1.0055441e-06 -389.00714 0 1290523 -389.00714 -389.00714 2.364552e-06 2.2029639e-06 2.2364813e-06 2.6542108e-06 -389.00714 0 Loop time of 0.498777 on 1 procs for 740 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001859298 -389.007141357 -389.007141357 Force two-norm initial, final = 0.761863 7.52878e-09 Force max component initial, final = 0.645504 3.1592e-09 Final line search alpha, max atom move = 1 3.1592e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40458 | 0.40458 | 0.40458 | 0.0 | 81.11 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 4.83 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 3.50 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.15 Other | | 0.05178 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1290523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290523 -389.09744 -389.09744 -356.26002 -197.78731 -60.064656 -810.92808 -389.09744 0 1290600 -389.10591 -389.10591 -9.2626608 -4.9057151 -24.429186 1.5469189 -389.10591 0 1290700 -389.10608 -389.10608 4.9994432 12.179438 4.9000067 -2.081115 -389.10608 0 1290800 -389.10609 -389.10609 0.83282191 2.0527336 0.85406556 -0.40833345 -389.10609 0 1290900 -389.10609 -389.10609 -0.0016112153 0.0059365683 -0.00053678662 -0.010233427 -389.10609 0 1291000 -389.10609 -389.10609 2.3407204e-05 0.0033142102 -0.0046194464 0.0013754578 -389.10609 0 1291019 -389.10609 -389.10609 0.017085586 0.020551481 0.027183539 0.0035217393 -389.10609 0 Loop time of 0.340938 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 = -389.097441119 -389.106089169 -389.106089169 Force two-norm initial, final = 1.02745 4.07743e-05 Force max component initial, final = 0.964782 3.23111e-05 Final line search alpha, max atom move = 1 3.23111e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25929 | 0.25929 | 0.25929 | 0.0 | 76.05 Neigh | 0.035908 | 0.035908 | 0.035908 | 0.0 | 10.53 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 3.71 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03257 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291019 -389.2055 -389.2055 -268.50148 -69.013243 -20.197655 -716.29354 -389.2055 0 1291100 -389.21217 -389.21217 -2.5082674 -6.8030218 1.5992484 -2.3210287 -389.21217 0 1291200 -389.21233 -389.21233 -1.7808835 -0.88335127 -1.2722868 -3.1870124 -389.21233 0 1291300 -389.21233 -389.21233 -2.421112 -2.257148 -5.15754 0.15135203 -389.21233 0 1291400 -389.21234 -389.21234 -1.9743138 -0.58772305 -3.1436273 -2.191591 -389.21234 0 1291500 -389.21234 -389.21234 -0.84818465 0.078784717 -1.0154019 -1.6079368 -389.21234 0 1291600 -389.21234 -389.21234 -0.74995604 -0.77981641 -1.53916 0.069108327 -389.21234 0 1291700 -389.21234 -389.21234 -0.45739578 -0.97431652 -0.25241026 -0.14546056 -389.21234 0 1291800 -389.21234 -389.21234 -0.10035152 -0.09106819 -0.10810152 -0.10188486 -389.21234 0 1291900 -389.21234 -389.21234 -9.0615356e-06 -5.0434899e-05 -1.5698131e-05 3.8948423e-05 -389.21234 0 1292000 -389.21234 -389.21234 3.8314691e-06 3.0085599e-06 3.9397993e-06 4.5460481e-06 -389.21234 0 1292100 -389.21234 -389.21234 -7.9235249e-09 1.1322867e-07 -8.2501141e-08 -5.4498105e-08 -389.21234 0 1292200 -389.21234 -389.21234 -8.1144828e-09 -1.5038575e-08 -8.3959284e-09 -9.0894512e-10 -389.21234 0 1292219 -389.21234 -389.21234 5.4846429e-08 5.0098176e-08 3.9349099e-08 7.5092011e-08 -389.21234 0 Loop time of 0.792613 on 1 procs for 1200 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 = -389.205502294 -389.212339344 -389.212339344 Force two-norm initial, final = 0.892968 1.1788e-10 Force max component initial, final = 0.851601 8.93021e-11 Final line search alpha, max atom move = 1 8.93021e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63406 | 0.63406 | 0.63406 | 0.0 | 80.00 Neigh | 0.050628 | 0.050628 | 0.050628 | 0.0 | 6.39 Comm | 0.02772 | 0.02772 | 0.02772 | 0.0 | 3.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.14 Other | | 0.07891 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 136 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 : 1292219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292219 -389.30814 -389.30814 -266.331 -105.53531 -63.223453 -630.23423 -389.30814 0 1292300 -389.31366 -389.31366 -2.0151594 -2.3784336 -1.5986288 -2.0684159 -389.31366 0 1292400 -389.31375 -389.31375 -0.85711576 -2.1975292 -0.90942338 0.53560526 -389.31375 0 1292500 -389.31376 -389.31376 -0.28954109 -0.34639251 -0.31278862 -0.20944214 -389.31376 0 1292600 -389.31376 -389.31376 -0.1649242 -0.21817808 -0.076205277 -0.20038923 -389.31376 0 1292700 -389.31376 -389.31376 -0.0022178668 -0.0045021902 -0.001371795 -0.00077961505 -389.31376 0 1292800 -389.31376 -389.31376 -0.0012923289 -0.0015299605 -0.0011316448 -0.0012153813 -389.31376 0 1292885 -389.31376 -389.31376 6.9730853e-06 1.4433537e-05 -9.6048159e-08 6.5817675e-06 -389.31376 0 Loop time of 0.454775 on 1 procs for 666 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308143844 -389.313757408 -389.313757408 Force two-norm initial, final = 0.804093 4.08293e-08 Force max component initial, final = 0.748937 1.71435e-08 Final line search alpha, max atom move = 1 1.71435e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3597 | 0.3597 | 0.3597 | 0.0 | 79.09 Neigh | 0.033303 | 0.033303 | 0.033303 | 0.0 | 7.32 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 3.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.15 Other | | 0.04507 | | | 9.91 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 99 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 : 1292885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292885 -389.39309 -389.39309 -231.13992 -130.57681 -87.294149 -475.5488 -389.39309 0 1292900 -389.39658 -389.39658 -15.824346 -11.715832 -10.807694 -24.949513 -389.39658 0 1293000 -389.39697 -389.39697 -1.1904639 -1.2570491 -1.1488272 -1.1655153 -389.39697 0 1293100 -389.39699 -389.39699 1.1609987 2.2602043 1.7346025 -0.51181069 -389.39699 0 1293200 -389.39699 -389.39699 0.012714362 0.16185363 -0.14596103 0.022250482 -389.39699 0 1293300 -389.39699 -389.39699 -0.023901708 0.00020092894 -0.081170259 0.0092642064 -389.39699 0 1293400 -389.39699 -389.39699 -0.066503603 -0.082136138 -0.070696341 -0.046678332 -389.39699 0 1293500 -389.39699 -389.39699 -0.0054492625 0.0085763958 -0.008846203 -0.01607798 -389.39699 0 1293600 -389.39699 -389.39699 0.00029559645 -0.0099295054 0.0057798418 0.0050364529 -389.39699 0 1293700 -389.39699 -389.39699 0.00056081086 0.00056177992 0.00056213124 0.00055852142 -389.39699 0 1293800 -389.39699 -389.39699 3.2449e-07 4.6514406e-07 2.9722925e-07 2.110967e-07 -389.39699 0 1293826 -389.39699 -389.39699 3.3559483e-08 3.2861108e-08 3.4185936e-08 3.3631406e-08 -389.39699 0 Loop time of 0.628968 on 1 procs for 941 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 = -389.393089125 -389.396987681 -389.396987681 Force two-norm initial, final = 0.633886 7.82165e-11 Force max component initial, final = 0.564912 4.05964e-11 Final line search alpha, max atom move = 1 4.05964e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5082 | 0.5082 | 0.5082 | 0.0 | 80.80 Neigh | 0.03493 | 0.03493 | 0.03493 | 0.0 | 5.55 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 3.43 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.14 Other | | 0.0632 | | | 10.05 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 103 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 : 1293826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293826 -389.45211 -389.45211 -125.05643 -51.806584 -51.811395 -271.55133 -389.45211 0 1293900 -389.45391 -389.45391 10.807709 8.6373561 8.1275681 15.658202 -389.45391 0 1294000 -389.45394 -389.45394 6.8783967 10.846161 4.4201208 5.3689077 -389.45394 0 1294100 -389.45394 -389.45394 0.67346757 0.54491272 0.29355996 1.18193 -389.45394 0 1294200 -389.45394 -389.45394 -0.035765388 0.082309323 -0.0585427 -0.13106279 -389.45394 0 1294300 -389.45394 -389.45394 -0.00010488666 -0.0014482602 -6.8296252e-05 0.0012018964 -389.45394 0 1294400 -389.45394 -389.45394 0.00098225857 0.00055932679 -0.00020671939 0.0025941683 -389.45394 0 1294500 -389.45394 -389.45394 -5.4027318e-05 0.00029548759 4.332473e-06 -0.00046190202 -389.45394 0 1294600 -389.45394 -389.45394 -1.8103255e-06 -5.2221346e-07 -3.4504074e-06 -1.4583557e-06 -389.45394 0 1294700 -389.45394 -389.45394 1.4135975e-10 1.0385864e-08 -1.0604737e-08 6.4295217e-10 -389.45394 0 1294796 -389.45394 -389.45394 9.8419908e-10 9.0164843e-09 -7.5499659e-10 -5.3088905e-09 -389.45394 0 Loop time of 0.661974 on 1 procs for 970 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452112077 -389.453942265 -389.453942265 Force two-norm initial, final = 0.367217 1.39178e-11 Force max component initial, final = 0.322479 1.07045e-11 Final line search alpha, max atom move = 1 1.07045e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54115 | 0.54115 | 0.54115 | 0.0 | 81.75 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 4.38 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 3.39 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.14 Other | | 0.0683 | | | 10.32 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 90 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 : 1294796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294796 -389.47884 -389.47884 -19.810647 51.004769 -21.161699 -89.275011 -389.47884 0 1294800 -389.47905 -389.47905 167.63427 108.27448 191.20485 203.42347 -389.47905 0 1294900 -389.47914 -389.47914 -1.0982669 -0.63972399 -0.51626356 -2.1388133 -389.47914 0 1295000 -389.47914 -389.47914 -0.8491402 -0.072597924 -2.2172307 -0.25759202 -389.47914 0 1295100 -389.47914 -389.47914 -0.80718263 -1.2946284 -1.429864 0.30294452 -389.47914 0 1295200 -389.47914 -389.47914 -0.014603911 0.0044539181 -0.034068357 -0.014197294 -389.47914 0 1295300 -389.47914 -389.47914 -0.00023823477 0.0019898717 -0.0027581653 5.3589344e-05 -389.47914 0 1295400 -389.47914 -389.47914 -2.1378475e-05 -0.00017181231 0.00013566289 -2.7986014e-05 -389.47914 0 1295403 -389.47914 -389.47914 0.00010294792 0.00034049324 0.00010080873 -0.00013245821 -389.47914 0 Loop time of 0.382903 on 1 procs for 607 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478844533 -389.479140063 -389.479140063 Force two-norm initial, final = 0.140209 4.54024e-07 Force max component initial, final = 0.105998 4.04215e-07 Final line search alpha, max atom move = 1 4.04215e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32589 | 0.32589 | 0.32589 | 0.0 | 85.11 Neigh | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 1.04 Comm | 0.012199 | 0.012199 | 0.012199 | 0.0 | 3.19 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.15 Other | | 0.04013 | | | 10.48 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: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1295403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295403 -389.47086 -389.47086 -52.644303 20.020391 -129.73 -48.223299 -389.47086 0 1295500 -389.471 -389.471 0.64931726 1.8060526 -0.18618901 0.32808817 -389.471 0 1295600 -389.471 -389.471 0.32384601 0.33737927 0.57452062 0.059638136 -389.471 0 1295700 -389.471 -389.471 0.032578846 0.037116913 0.039079474 0.021540152 -389.471 0 1295800 -389.471 -389.471 6.9637646e-05 -0.017061152 0.016659309 0.0006107563 -389.471 0 1295900 -389.471 -389.471 2.934918e-05 6.8077102e-05 2.2466188e-05 -2.4957509e-06 -389.471 0 1296000 -389.471 -389.471 5.9021721e-09 4.453289e-08 3.2106336e-08 -5.893271e-08 -389.471 0 1296089 -389.471 -389.471 1.1466161e-08 3.7274699e-08 1.3429786e-08 -1.6306001e-08 -389.471 0 Loop time of 0.408556 on 1 procs for 686 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 = -389.470858532 -389.471000239 -389.471000239 Force two-norm initial, final = 0.173022 5.25987e-11 Force max component initial, final = 0.154026 4.4249e-11 Final line search alpha, max atom move = 1 4.4249e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35198 | 0.35198 | 0.35198 | 0.0 | 86.15 Neigh | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.14 Comm | 0.01281 | 0.01281 | 0.01281 | 0.0 | 3.14 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.15 Other | | 0.04243 | | | 10.38 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1296089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296089 -389.43156 -389.43156 69.058711 82.428438 -46.879616 171.62731 -389.43156 0 1296100 -389.43265 -389.43265 -17.534172 -64.431295 13.87938 -2.0506008 -389.43265 0 1296200 -389.43274 -389.43274 5.3061161 10.079864 2.2619802 3.576504 -389.43274 0 1296300 -389.43274 -389.43274 -0.020551456 -0.011817484 -0.066300363 0.016463478 -389.43274 0 1296400 -389.43274 -389.43274 0.0022297635 0.00047234912 0.0020928351 0.0041241062 -389.43274 0 1296500 -389.43274 -389.43274 6.2744375e-05 6.5534343e-05 6.5394343e-05 5.7304439e-05 -389.43274 0 1296600 -389.43274 -389.43274 -1.3915059e-08 -1.3569389e-07 -1.3556776e-07 2.2951648e-07 -389.43274 0 1296700 -389.43274 -389.43274 4.0803875e-09 7.2182285e-09 -4.6035737e-09 9.6265079e-09 -389.43274 0 1296710 -389.43274 -389.43274 1.0628582e-09 -1.6322504e-09 4.1767736e-09 6.4405148e-10 -389.43274 0 Loop time of 0.393675 on 1 procs for 621 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431558961 -389.432738261 -389.432738261 Force two-norm initial, final = 0.271265 6.10984e-12 Force max component initial, final = 0.203756 4.95948e-12 Final line search alpha, max atom move = 1 4.95948e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32319 | 0.32319 | 0.32319 | 0.0 | 82.10 Neigh | 0.01648 | 0.01648 | 0.01648 | 0.0 | 4.19 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 3.38 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.15 Other | | 0.03999 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 42 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 : 1296710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296710 -389.36784 -389.36784 139.32757 56.856362 18.718862 342.40748 -389.36784 0 1296800 -389.37018 -389.37018 -0.31926571 0.80942368 -2.440796 0.67357516 -389.37018 0 1296900 -389.37019 -389.37019 -0.18199799 -0.89292227 -0.39323466 0.74016295 -389.37019 0 1297000 -389.37019 -389.37019 0.084611317 0.18877007 0.13452349 -0.069459609 -389.37019 0 1297100 -389.3702 -389.3702 -0.28166094 -0.34069512 -0.27508273 -0.22920498 -389.3702 0 1297200 -389.3702 -389.3702 -0.064817224 -0.068511448 -0.058919986 -0.067020237 -389.3702 0 1297300 -389.3702 -389.3702 0.0001826844 -0.001306039 0.0014913058 0.00036278642 -389.3702 0 1297400 -389.3702 -389.3702 -3.0769725e-07 -1.1405349e-06 1.3066008e-06 -1.0891576e-06 -389.3702 0 1297500 -389.3702 -389.3702 3.8757555e-09 4.969535e-09 7.4220526e-10 5.9155262e-09 -389.3702 0 1297600 -389.3702 -389.3702 1.4511547e-08 1.9346364e-08 2.9897858e-09 2.119849e-08 -389.3702 0 1297633 -389.3702 -389.3702 -1.0877096e-10 2.9074896e-09 3.8501255e-09 -7.083928e-09 -389.3702 0 Loop time of 0.604505 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367842428 -389.370195029 -389.370195029 Force two-norm initial, final = 0.454124 1.05442e-11 Force max component initial, final = 0.406547 8.41018e-12 Final line search alpha, max atom move = 1 8.41018e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50041 | 0.50041 | 0.50041 | 0.0 | 82.78 Neigh | 0.020336 | 0.020336 | 0.020336 | 0.0 | 3.36 Comm | 0.020185 | 0.020185 | 0.020185 | 0.0 | 3.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.14 Other | | 0.06254 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1297633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297633 -389.28801 -389.28801 188.82142 33.614893 67.294654 465.5547 -389.28801 0 1297700 -389.29136 -389.29136 -2.1041976 -0.1639677 -6.8303415 0.68171647 -389.29136 0 1297800 -389.29139 -389.29139 0.24106272 -0.80247427 0.039762197 1.4859002 -389.29139 0 1297900 -389.29139 -389.29139 0.10982076 -0.06500879 0.22638027 0.16809081 -389.29139 0 1298000 -389.29139 -389.29139 -0.015805271 -0.01889423 -0.016710931 -0.011810653 -389.29139 0 1298004 -389.29139 -389.29139 0.029067395 0.022863654 0.027077536 0.037260995 -389.29139 0 Loop time of 0.263913 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 = -389.288011851 -389.2913944 -389.2913944 Force two-norm initial, final = 0.601918 8.66751e-05 Force max component initial, final = 0.55287 4.42445e-05 Final line search alpha, max atom move = 1 4.42445e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19886 | 0.19886 | 0.19886 | 0.0 | 75.35 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 11.33 Comm | 0.0099154 | 0.0099154 | 0.0099154 | 0.0 | 3.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.13 Other | | 0.02477 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 94 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 : 1298004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298004 -389.20146 -389.20146 227.81145 42.245425 97.648847 543.54007 -389.20146 0 1298100 -389.20552 -389.20552 14.91089 18.571685 26.627425 -0.4664388 -389.20552 0 1298200 -389.20554 -389.20554 0.038685634 0.29762161 -0.15968661 -0.02187809 -389.20554 0 1298300 -389.20554 -389.20554 0.0082614258 -0.0090091123 0.033823497 -3.010755e-05 -389.20554 0 1298400 -389.20554 -389.20554 -0.041521818 -0.033943743 -0.046933381 -0.04368833 -389.20554 0 1298500 -389.20554 -389.20554 -9.2103953e-06 3.6266059e-06 -0.00014437739 0.0001131196 -389.20554 0 1298600 -389.20554 -389.20554 -4.1867639e-05 -8.3077358e-05 -3.5602762e-05 -6.9227958e-06 -389.20554 0 1298700 -389.20554 -389.20554 -8.3768302e-07 -1.6428138e-06 1.0489825e-06 -1.9192178e-06 -389.20554 0 1298800 -389.20554 -389.20554 -4.5759244e-08 2.528809e-08 7.1891253e-09 -1.6975495e-07 -389.20554 0 1298841 -389.20554 -389.20554 3.418852e-09 1.7442473e-09 -2.2835838e-10 8.7406671e-09 -389.20554 0 Loop time of 0.558192 on 1 procs for 837 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201461425 -389.205543065 -389.205543065 Force two-norm initial, final = 0.698654 1.61737e-11 Force max component initial, final = 0.645655 1.03817e-11 Final line search alpha, max atom move = 1 1.03817e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45005 | 0.45005 | 0.45005 | 0.0 | 80.63 Neigh | 0.031342 | 0.031342 | 0.031342 | 0.0 | 5.61 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 3.47 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.14 Other | | 0.05651 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 94 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 : 1298841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298841 -389.11753 -389.11753 244.99256 81.769933 105.22461 547.98314 -389.11753 0 1298900 -389.12142 -389.12142 -0.17292257 4.4784593 1.1894863 -6.1867133 -389.12142 0 1299000 -389.12153 -389.12153 -0.69250307 -7.384202 5.1450685 0.1616243 -389.12153 0 1299100 -389.12153 -389.12153 -0.56680503 -0.14754688 -0.7415954 -0.81127282 -389.12153 0 1299200 -389.12153 -389.12153 0.1782081 0.30588349 0.18712737 0.041613427 -389.12153 0 1299300 -389.12153 -389.12153 0.00072674637 0.0029704658 0.00083124862 -0.0016214753 -389.12153 0 1299400 -389.12153 -389.12153 0.0042482697 0.0044569184 0.0032450777 0.005042813 -389.12153 0 1299500 -389.12153 -389.12153 4.4719907e-07 -1.0131615e-05 3.7515037e-06 7.7217089e-06 -389.12153 0 1299600 -389.12153 -389.12153 -2.9131075e-08 2.6434954e-08 -6.5615199e-08 -4.821298e-08 -389.12153 0 1299629 -389.12153 -389.12153 2.0707197e-08 1.8636096e-08 5.125265e-08 -7.7671566e-09 -389.12153 0 Loop time of 0.504854 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117534953 -389.121533826 -389.121533826 Force two-norm initial, final = 0.707207 8.2415e-11 Force max component initial, final = 0.651154 6.09278e-11 Final line search alpha, max atom move = 1 6.09278e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41189 | 0.41189 | 0.41189 | 0.0 | 81.59 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 4.83 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.40 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.14 Other | | 0.05056 | | | 10.01 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1299629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299629 -389.0437 -389.0437 248.19669 131.30955 96.714762 516.56575 -389.0437 0 1299700 -389.04718 -389.04718 -22.851164 -28.655209 -20.443436 -19.454848 -389.04718 0 1299800 -389.04726 -389.04726 1.7858536 1.934862 0.90421131 2.5184876 -389.04726 0 1299900 -389.04726 -389.04726 -0.59108486 -1.1317723 0.12159894 -0.7630812 -389.04726 0 1300000 -389.04726 -389.04726 -0.0069149601 0.28912034 -0.26399825 -0.045866971 -389.04726 0 1300100 -389.04726 -389.04726 0.034046054 0.053725927 0.043832508 0.0045797279 -389.04726 0 1300200 -389.04726 -389.04726 0.074071665 0.058726713 0.0694239 0.094064382 -389.04726 0 1300300 -389.04726 -389.04726 -0.0009521189 0.00053184953 0.0010713999 -0.0044596061 -389.04726 0 1300400 -389.04726 -389.04726 -0.00048763507 0.0032716744 -0.0014245899 -0.0033099898 -389.04726 0 1300500 -389.04726 -389.04726 -1.1651177e-06 1.7052388e-06 -7.3462085e-08 -5.1271298e-06 -389.04726 0 1300600 -389.04726 -389.04726 -2.7855758e-07 -2.4326452e-07 -3.0663265e-07 -2.8577557e-07 -389.04726 0 1300671 -389.04726 -389.04726 8.9389314e-10 4.5129987e-09 1.0354555e-09 -2.8667747e-09 -389.04726 0 Loop time of 0.680513 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04370201 -389.047256732 -389.047256732 Force two-norm initial, final = 0.674912 1.3665e-11 Force max component initial, final = 0.614058 5.36673e-12 Final line search alpha, max atom move = 1 5.36673e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56355 | 0.56355 | 0.56355 | 0.0 | 82.81 Neigh | 0.024033 | 0.024033 | 0.024033 | 0.0 | 3.53 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 3.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.14 Other | | 0.06921 | | | 10.17 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 78 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 : 1300671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300671 -388.98494 -388.98494 206.92009 100.17672 69.853967 450.72959 -388.98494 0 1300700 -388.98724 -388.98724 -6.7182994 2.8647306 13.444152 -36.463781 -388.98724 0 1300800 -388.98759 -388.98759 -1.0806094 -0.92386097 -0.900366 -1.4176012 -388.98759 0 1300900 -388.98761 -388.98761 -0.12676581 -0.22684233 -0.24924735 0.095792248 -388.98761 0 1301000 -388.98761 -388.98761 -0.5508479 -0.46200236 -0.20239667 -0.98814468 -388.98761 0 1301100 -388.98761 -388.98761 0.0088277619 0.014389644 0.032414947 -0.020321305 -388.98761 0 1301200 -388.98761 -388.98761 0.0032217243 0.0023976672 0.0025646392 0.0047028666 -388.98761 0 1301300 -388.98761 -388.98761 3.1872241e-05 2.0225312e-05 3.3924883e-05 4.1466527e-05 -388.98761 0 1301400 -388.98761 -388.98761 1.9125279e-07 -2.2071603e-06 1.9508429e-07 2.5858344e-06 -388.98761 0 1301500 -388.98761 -388.98761 -4.1543402e-08 -2.8671695e-08 -6.7469655e-08 -2.8488857e-08 -388.98761 0 1301517 -388.98761 -388.98761 6.484151e-09 4.1844765e-09 1.0939691e-08 4.3282855e-09 -388.98761 0 Loop time of 0.573463 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984943512 -388.987608574 -388.987608574 Force two-norm initial, final = 0.579102 6.86553e-11 Force max component initial, final = 0.536025 1.66841e-11 Final line search alpha, max atom move = 1 1.66841e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45166 | 0.45166 | 0.45166 | 0.0 | 78.76 Neigh | 0.044046 | 0.044046 | 0.044046 | 0.0 | 7.68 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 3.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.15 Other | | 0.05652 | | | 9.86 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301517 -388.93842 -388.93842 97.031125 -43.641526 14.779065 319.95584 -388.93842 0 1301600 -388.93981 -388.93981 -9.0553784 -28.102815 -16.380868 17.317548 -388.93981 0 1301700 -388.93983 -388.93983 -0.32038971 -2.3175837 -0.98355219 2.3399668 -388.93983 0 1301800 -388.93983 -388.93983 -0.12995596 0.32485446 -0.10143608 -0.61328627 -388.93983 0 1301900 -388.93983 -388.93983 0.0086367929 0.0069069933 0.025446436 -0.006443051 -388.93983 0 1301946 -388.93983 -388.93983 -0.001671312 -0.0013751385 -0.001090387 -0.0025484107 -388.93983 0 Loop time of 0.277505 on 1 procs for 429 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938421727 -388.939826725 -388.939826725 Force two-norm initial, final = 0.400351 1.72465e-05 Force max component initial, final = 0.38065 4.48906e-06 Final line search alpha, max atom move = 1 4.48906e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21584 | 0.21584 | 0.21584 | 0.0 | 77.78 Neigh | 0.025297 | 0.025297 | 0.025297 | 0.0 | 9.12 Comm | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 3.58 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.14 Other | | 0.02599 | | | 9.37 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: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 83 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 : 1301946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301946 -388.90473 -388.90473 136.41812 92.560838 12.039748 304.65377 -388.90473 0 1302000 -388.90588 -388.90588 -5.0880106 1.9085812 -12.719604 -4.453009 -388.90588 0 1302100 -388.906 -388.906 -0.21068115 -0.28129999 -0.33 -0.020743465 -388.906 0 1302200 -388.906 -388.906 -0.014464553 -0.1352829 0.013065565 0.078823678 -388.906 0 1302300 -388.906 -388.906 0.0039609328 0.03992773 -0.020988426 -0.0070565057 -388.906 0 1302377 -388.906 -388.906 0.00015766946 0.00027285767 1.5625575e-05 0.00018452513 -388.906 0 Loop time of 0.319069 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904733615 -388.905999099 -388.905999099 Force two-norm initial, final = 0.390862 1.24987e-06 Force max component initial, final = 0.362535 3.24782e-07 Final line search alpha, max atom move = 1 3.24782e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25231 | 0.25231 | 0.25231 | 0.0 | 79.08 Neigh | 0.02203 | 0.02203 | 0.02203 | 0.0 | 6.90 Comm | 0.01129 | 0.01129 | 0.01129 | 0.0 | 3.54 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.14 Other | | 0.03288 | | | 10.31 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1302377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302377 -388.88892 -388.88892 197.80128 255.52675 25.972077 311.90502 -388.88892 0 1302400 -388.88997 -388.88997 -49.27309 -31.687137 -62.331453 -53.80068 -388.88997 0 1302500 -388.8903 -388.8903 -5.9340384 34.763647 -8.9650393 -43.600723 -388.8903 0 1302600 -388.89031 -388.89031 -0.79212766 -1.5533401 0.6958216 -1.5188645 -388.89031 0 1302700 -388.89031 -388.89031 -0.44675305 -1.0349656 -0.25592367 -0.049369914 -388.89031 0 1302800 -388.89031 -388.89031 -0.56450089 -0.57423353 -0.39287608 -0.72639305 -388.89031 0 1302900 -388.89031 -388.89031 -0.012164368 0.0027530531 0.059453129 -0.098699286 -388.89031 0 1303000 -388.89031 -388.89031 -0.00080507907 -0.0034683865 0.0022578455 -0.0012046962 -388.89031 0 1303100 -388.89031 -388.89031 -0.0030386393 -0.0022145606 -0.010716101 0.0038147432 -388.89031 0 1303200 -388.89031 -388.89031 -1.2584745e-06 -4.8408668e-06 1.7972812e-06 -7.3183809e-07 -388.89031 0 1303293 -388.89031 -388.89031 1.3813404e-07 1.069694e-07 1.3114883e-07 1.762839e-07 -388.89031 0 Loop time of 0.596501 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888923839 -388.890313726 -388.890313726 Force two-norm initial, final = 0.487794 2.98016e-10 Force max component initial, final = 0.371286 2.0985e-10 Final line search alpha, max atom move = 1 2.0985e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4943 | 0.4943 | 0.4943 | 0.0 | 82.87 Neigh | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.11 Comm | 0.020072 | 0.020072 | 0.020072 | 0.0 | 3.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.15 Other | | 0.06252 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1303293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303293 -388.88847 -388.88847 -19.333517 3.1543202 -16.650175 -44.504695 -388.88847 0 1303300 -388.88848 -388.88848 3.645253 1.6419631 5.2507612 4.0430348 -388.88848 0 1303400 -388.88848 -388.88848 2.2276846 3.9274265 1.6901926 1.0654347 -388.88848 0 1303500 -388.88848 -388.88848 0.76740123 1.2207229 1.3909919 -0.30951107 -388.88848 0 1303600 -388.88848 -388.88848 0.53623354 0.92053014 -0.010712952 0.69888343 -388.88848 0 1303700 -388.88848 -388.88848 0.051586397 0.070429522 0.0042179915 0.080111678 -388.88848 0 1303800 -388.88848 -388.88848 0.0085604395 0.0091593268 0.0065954799 0.0099265118 -388.88848 0 1303900 -388.88848 -388.88848 0.0074035191 0.029514469 -0.0074464508 0.00014253949 -388.88848 0 1304000 -388.88848 -388.88848 0.0027097676 0.012292797 -0.0041086581 -5.4836354e-05 -388.88848 0 1304100 -388.88848 -388.88848 -0.00010412386 -6.2934497e-05 -0.00017856725 -7.0869836e-05 -388.88848 0 1304200 -388.88848 -388.88848 -2.3675784e-07 -1.7468145e-06 2.7678134e-07 7.5975964e-07 -388.88848 0 1304300 -388.88848 -388.88848 -2.3062004e-07 -3.015132e-07 -2.2524434e-07 -1.6510259e-07 -388.88848 0 1304400 -388.88848 -388.88848 3.9078776e-08 2.6940819e-08 6.0037335e-08 3.0258172e-08 -388.88848 0 1304461 -388.88848 -388.88848 -1.6074454e-08 -1.5757484e-08 -1.0170785e-09 -3.1448798e-08 -388.88848 0 Loop time of 0.715555 on 1 procs for 1168 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888474422 -388.88848493 -388.88848493 Force two-norm initial, final = 0.0570112 4.29205e-11 Force max component initial, final = 0.0530017 3.74539e-11 Final line search alpha, max atom move = 1 3.74539e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61166 | 0.61166 | 0.61166 | 0.0 | 85.48 Neigh | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.23 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 3.29 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.16 Other | | 0.07741 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1304461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304461 -388.89673 -388.89673 -123.44595 -157.27488 -30.566332 -182.49664 -388.89673 0 1304500 -388.89708 -388.89708 6.9328799 10.401808 3.6640614 6.7327704 -388.89708 0 1304600 -388.89712 -388.89712 -0.88852648 -0.10534258 -1.9523095 -0.60792731 -388.89712 0 1304700 -388.89712 -388.89712 -1.2508422 -0.9705394 -0.605943 -2.1760441 -388.89712 0 1304800 -388.89712 -388.89712 -0.4462074 -0.79682319 -0.38501321 -0.1567858 -388.89712 0 1304900 -388.89712 -388.89712 0.0012292219 -0.1188461 0.091846693 0.030687068 -388.89712 0 1305000 -388.89712 -388.89712 -0.054978437 -0.072750564 -0.079816983 -0.012367763 -388.89712 0 1305100 -388.89712 -388.89712 0.075324042 0.092441856 0.038283109 0.095247161 -388.89712 0 1305142 -388.89712 -388.89712 0.002245921 -0.00134857 0.020766994 -0.012680661 -388.89712 0 Loop time of 0.41655 on 1 procs for 681 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 = -388.896726838 -388.897123302 -388.897123302 Force two-norm initial, final = 0.293781 4.322e-05 Force max component initial, final = 0.217333 2.47237e-05 Final line search alpha, max atom move = 1 2.47237e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34681 | 0.34681 | 0.34681 | 0.0 | 83.26 Neigh | 0.011306 | 0.011306 | 0.011306 | 0.0 | 2.71 Comm | 0.014147 | 0.014147 | 0.014147 | 0.0 | 3.40 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.15 Other | | 0.04355 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1305142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305142 -388.92064 -388.92064 -143.63869 -166.42756 -25.679568 -238.80895 -388.92064 0 1305200 -388.9214 -388.9214 -2.4356419 8.9116234 -13.992132 -2.2264167 -388.9214 0 1305300 -388.92142 -388.92142 6.4485541 5.5749242 2.0293016 11.741436 -388.92142 0 1305400 -388.92142 -388.92142 -0.13708032 -0.15222281 -0.17234472 -0.086673421 -388.92142 0 1305500 -388.92142 -388.92142 -0.021600309 0.068802781 -0.0011837222 -0.13241999 -388.92142 0 1305600 -388.92142 -388.92142 -0.00035403838 -0.0019421525 -0.0012397321 0.0021197694 -388.92142 0 1305700 -388.92142 -388.92142 -0.0011259676 -0.000913972 -0.001248352 -0.0012155788 -388.92142 0 1305800 -388.92142 -388.92142 -8.4454675e-06 9.4431926e-05 -7.1101567e-06 -0.00011265817 -388.92142 0 1305900 -388.92142 -388.92142 7.7701914e-06 6.8212069e-06 9.0691492e-06 7.4202182e-06 -388.92142 0 1306000 -388.92142 -388.92142 -9.4584025e-08 -1.0518505e-07 -9.341871e-08 -8.514831e-08 -388.92142 0 1306001 -388.92142 -388.92142 6.7059976e-09 1.2220385e-08 8.1974473e-09 -2.9983936e-10 -388.92142 0 Loop time of 0.546095 on 1 procs for 859 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920644887 -388.92142435 -388.92142435 Force two-norm initial, final = 0.357388 5.68717e-11 Force max component initial, final = 0.284335 1.4549e-11 Final line search alpha, max atom move = 1 1.4549e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46017 | 0.46017 | 0.46017 | 0.0 | 84.26 Neigh | 0.0086539 | 0.0086539 | 0.0086539 | 0.0 | 1.58 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 3.27 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.14 Other | | 0.05844 | | | 10.70 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1306001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306001 -388.95786 -388.95786 -88.420895 -16.761391 -20.067958 -228.43333 -388.95786 0 1306100 -388.95865 -388.95865 12.95144 32.959446 14.510915 -8.6160404 -388.95865 0 1306200 -388.95865 -388.95865 -0.16735753 -0.23004726 -0.088628148 -0.18339719 -388.95865 0 1306300 -388.95865 -388.95865 -0.4025833 -0.23661361 -0.6214826 -0.34965367 -388.95865 0 1306400 -388.95865 -388.95865 0.012083799 0.20289326 -0.016870316 -0.14977154 -388.95865 0 1306500 -388.95865 -388.95865 8.4794333e-06 -0.00013234006 8.9150427e-05 6.8627929e-05 -388.95865 0 1306600 -388.95865 -388.95865 3.316471e-06 1.2743909e-06 4.3271906e-06 4.3478316e-06 -388.95865 0 1306649 -388.95865 -388.95865 -4.678719e-08 -1.124293e-07 -3.7366622e-07 3.4573395e-07 -388.95865 0 Loop time of 0.403355 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 = -388.957860513 -388.958652818 -388.958652818 Force two-norm initial, final = 0.287947 3.09634e-09 Force max component initial, final = 0.271917 6.78024e-10 Final line search alpha, max atom move = 1 6.78024e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32729 | 0.32729 | 0.32729 | 0.0 | 81.14 Neigh | 0.020832 | 0.020832 | 0.020832 | 0.0 | 5.16 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 3.53 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.14 Other | | 0.04031 | | | 9.99 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 Neighbor list builds = 58 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 : 1306649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306649 -389.00377 -389.00377 -94.967776 20.14766 -34.837795 -270.21319 -389.00377 0 1306700 -389.00495 -389.00495 0.15002225 0.30757908 0.74948206 -0.60699438 -389.00495 0 1306800 -389.00498 -389.00498 -0.68005555 -0.23322953 -0.95281639 -0.85412073 -389.00498 0 1306900 -389.00498 -389.00498 -1.0539631 -0.49668605 -0.78509805 -1.8801051 -389.00498 0 1307000 -389.00498 -389.00498 -0.88034581 -1.2784754 -0.65757453 -0.70498752 -389.00498 0 1307100 -389.00498 -389.00498 0.24140609 0.56113693 0.18005631 -0.016974964 -389.00498 0 1307200 -389.00498 -389.00498 0.079936708 0.1533037 0.045261858 0.041244562 -389.00498 0 1307300 -389.00498 -389.00498 0.089231709 0.15817436 0.1206833 -0.011162532 -389.00498 0 1307400 -389.00498 -389.00498 -0.0062231495 -0.023784412 0.0094630246 -0.0043480609 -389.00498 0 1307500 -389.00498 -389.00498 -0.00014542742 -0.00052689567 -0.00028845792 0.00037907133 -389.00498 0 1307600 -389.00498 -389.00498 -2.3693582e-07 1.1323318e-06 -2.3562297e-06 5.1309045e-07 -389.00498 0 1307612 -389.00498 -389.00498 -1.9026788e-07 -2.476883e-07 -3.9559449e-07 7.247915e-08 -389.00498 0 Loop time of 0.612773 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003768367 -389.004978057 -389.004978057 Force two-norm initial, final = 0.343897 1.95578e-09 Force max component initial, final = 0.3216 4.70728e-10 Final line search alpha, max atom move = 1 4.70728e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51121 | 0.51121 | 0.51121 | 0.0 | 83.43 Neigh | 0.015641 | 0.015641 | 0.015641 | 0.0 | 2.55 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 3.34 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.15 Other | | 0.06433 | | | 10.50 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1307612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307612 -389.06005 -389.06005 -224.47887 -199.51609 -89.180369 -384.74015 -389.06005 0 1307700 -389.06245 -389.06245 -1.0914432 1.3087358 -3.0671256 -1.51594 -389.06245 0 1307800 -389.06247 -389.06247 0.77790596 0.12321676 1.7730025 0.4374986 -389.06247 0 1307900 -389.06247 -389.06247 0.15124104 0.038316278 0.2082601 0.20714675 -389.06247 0 1308000 -389.06247 -389.06247 -0.18183517 -0.15268381 -0.36694483 -0.025876859 -389.06247 0 1308100 -389.06247 -389.06247 0.00050931069 0.00088794901 0.00024927572 0.00039070733 -389.06247 0 1308200 -389.06247 -389.06247 0.00019711373 0.000205926 0.00018625305 0.00019916214 -389.06247 0 1308300 -389.06247 -389.06247 -1.0117734e-06 -7.3521387e-07 -7.3873102e-07 -1.5613754e-06 -389.06247 0 1308400 -389.06247 -389.06247 -3.5025959e-07 -1.6578269e-07 -5.4049684e-07 -3.4449923e-07 -389.06247 0 1308454 -389.06247 -389.06247 3.7973244e-09 2.1046995e-09 -2.8201257e-09 1.2107399e-08 -389.06247 0 Loop time of 0.532041 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06005015 -389.062472642 -389.062472642 Force two-norm initial, final = 0.550215 2.09136e-11 Force max component initial, final = 0.457824 1.4406e-11 Final line search alpha, max atom move = 1 1.4406e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43611 | 0.43611 | 0.43611 | 0.0 | 81.97 Neigh | 0.022512 | 0.022512 | 0.022512 | 0.0 | 4.23 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 3.42 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.16 Other | | 0.05428 | | | 10.20 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1308454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308454 -389.12708 -389.12708 -215.07486 -152.46048 -88.047484 -404.71663 -389.12708 0 1308500 -389.12979 -389.12979 -18.214685 -33.876768 -3.4045148 -17.362774 -389.12979 0 1308600 -389.12989 -389.12989 0.75499524 -1.676094 3.9717876 -0.030707964 -389.12989 0 1308700 -389.1299 -389.1299 1.9013822 -0.013049349 2.0374382 3.6797577 -389.1299 0 1308800 -389.1299 -389.1299 1.2632844 0.55155597 -0.36934759 3.6076448 -389.1299 0 1308900 -389.1299 -389.1299 -0.0036231628 0.030483713 -0.10819475 0.066841544 -389.1299 0 1308953 -389.1299 -389.1299 -0.015543054 -0.0055332811 0.0069306832 -0.048026565 -389.1299 0 Loop time of 0.334015 on 1 procs for 499 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 = -389.127084535 -389.129899702 -389.129899702 Force two-norm initial, final = 0.553909 6.36867e-05 Force max component initial, final = 0.481428 5.71272e-05 Final line search alpha, max atom move = 1 5.71272e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26844 | 0.26844 | 0.26844 | 0.0 | 80.37 Neigh | 0.019405 | 0.019405 | 0.019405 | 0.0 | 5.81 Comm | 0.01166 | 0.01166 | 0.01166 | 0.0 | 3.49 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.16 Other | | 0.0339 | | | 10.15 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 62 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 : 1308953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308953 -389.19954 -389.19954 -295.38535 -158.62833 -91.509617 -636.0181 -389.19954 0 1309000 -389.20443 -389.20443 16.507792 -0.75197542 42.779385 7.4959672 -389.20443 0 1309100 -389.20479 -389.20479 2.5690824 2.66007 2.6625841 2.3845931 -389.20479 0 1309200 -389.20481 -389.20481 -0.72224744 -1.7140604 -0.050780533 -0.40190142 -389.20481 0 1309300 -389.20481 -389.20481 -0.013114259 -0.15986275 -0.0068390191 0.12735899 -389.20481 0 1309400 -389.20481 -389.20481 0.0035148699 0.0025206296 0.0035324604 0.0044915196 -389.20481 0 1309409 -389.20481 -389.20481 -0.0036294749 -0.00077554668 -0.0081635382 -0.0019493399 -389.20481 0 Loop time of 0.338839 on 1 procs for 456 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199537256 -389.204810262 -389.204810262 Force two-norm initial, final = 0.813183 1.33855e-05 Force max component initial, final = 0.756323 9.70124e-06 Final line search alpha, max atom move = 1 9.70124e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25097 | 0.25097 | 0.25097 | 0.0 | 74.07 Neigh | 0.042059 | 0.042059 | 0.042059 | 0.0 | 12.41 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 3.82 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.13 Other | | 0.03231 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 120 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 : 1309409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309409 -389.27905 -389.27905 -264.3389 -105.13589 -69.925919 -617.95489 -389.27905 0 1309500 -389.28373 -389.28373 11.156372 24.689652 -4.5565561 13.336021 -389.28373 0 1309600 -389.2838 -389.2838 -0.79537808 0.19464672 -1.9150758 -0.66570516 -389.2838 0 1309700 -389.2838 -389.2838 0.11143816 -0.019116939 0.54663692 -0.19320549 -389.2838 0 1309800 -389.2838 -389.2838 0.12359191 0.11372393 0.12092769 0.1361241 -389.2838 0 1309900 -389.2838 -389.2838 0.0087462325 0.0050079165 -0.03722547 0.058456251 -389.2838 0 1310000 -389.2838 -389.2838 0.0014005229 0.0054933651 0.0076702834 -0.0089620799 -389.2838 0 1310100 -389.2838 -389.2838 0.03527618 0.018881485 0.024131112 0.062815944 -389.2838 0 1310200 -389.2838 -389.2838 -0.001340994 0.00025493575 -0.0018864686 -0.0023914492 -389.2838 0 1310300 -389.2838 -389.2838 -8.6551192e-06 5.4610117e-05 -4.7157948e-05 -3.3417526e-05 -389.2838 0 1310323 -389.2838 -389.2838 -0.00011621394 -0.00023508884 -0.00012085815 7.305173e-06 -389.2838 0 Loop time of 0.601806 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279053811 -389.283798529 -389.283798529 Force two-norm initial, final = 0.777741 3.19646e-07 Force max component initial, final = 0.734447 2.7926e-07 Final line search alpha, max atom move = 1 2.7926e-07 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48278 | 0.48278 | 0.48278 | 0.0 | 80.22 Neigh | 0.033908 | 0.033908 | 0.033908 | 0.0 | 5.63 Comm | 0.021452 | 0.021452 | 0.021452 | 0.0 | 3.56 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.15 Other | | 0.0626 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1310323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310323 -389.35247 -389.35247 -186.81814 -62.71925 -29.573421 -468.16175 -389.35247 0 1310400 -389.35551 -389.35551 7.5448685 4.8209054 7.1582673 10.655433 -389.35551 0 1310500 -389.3556 -389.3556 -0.67952529 -0.54894155 -0.78861605 -0.70101826 -389.3556 0 1310600 -389.3556 -389.3556 0.086078015 0.058712007 0.077744573 0.12177747 -389.3556 0 1310700 -389.3556 -389.3556 0.042917717 0.12316915 0.045034661 -0.039450665 -389.3556 0 1310766 -389.3556 -389.3556 -0.00046639527 -0.0023845856 -0.00096103336 0.0019464331 -389.3556 0 Loop time of 0.320857 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352473928 -389.355597415 -389.355597415 Force two-norm initial, final = 0.590701 4.64177e-06 Force max component initial, final = 0.556175 2.83176e-06 Final line search alpha, max atom move = 1 2.83176e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24695 | 0.24695 | 0.24695 | 0.0 | 76.97 Neigh | 0.028948 | 0.028948 | 0.028948 | 0.0 | 9.02 Comm | 0.011829 | 0.011829 | 0.011829 | 0.0 | 3.69 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.14 Other | | 0.03261 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310766 -389.40833 -389.40833 -109.89875 -61.046656 18.87312 -287.52271 -389.40833 0 1310800 -389.40995 -389.40995 4.6031178 3.7090845 5.3060742 4.7941948 -389.40995 0 1310900 -389.41 -389.41 0.94076908 0.42641013 2.0276424 0.36825473 -389.41 0 1311000 -389.41001 -389.41001 0.25299185 0.38779053 0.084913383 0.28627163 -389.41001 0 1311100 -389.41001 -389.41001 0.31116255 0.036619387 0.34083115 0.55603711 -389.41001 0 1311200 -389.41001 -389.41001 0.00011518316 -0.0052000707 0.0011851849 0.0043604353 -389.41001 0 1311300 -389.41001 -389.41001 0.00094734954 0.00011140599 -0.00071540757 0.0034460502 -389.41001 0 1311400 -389.41001 -389.41001 -6.347306e-05 -5.7987673e-05 -4.9877638e-05 -8.2553868e-05 -389.41001 0 1311461 -389.41001 -389.41001 1.4281734e-06 1.2377247e-05 -1.622764e-06 -6.4699627e-06 -389.41001 0 Loop time of 0.444194 on 1 procs for 695 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 = -389.408327911 -389.41000623 -389.41000623 Force two-norm initial, final = 0.37713 1.71913e-08 Force max component initial, final = 0.341476 1.46965e-08 Final line search alpha, max atom move = 1 1.46965e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36734 | 0.36734 | 0.36734 | 0.0 | 82.70 Neigh | 0.01421 | 0.01421 | 0.01421 | 0.0 | 3.20 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 3.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.15 Other | | 0.04679 | | | 10.53 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1311461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311461 -389.43901 -389.43901 3.9866422 -8.9567848 89.056488 -68.139777 -389.43901 0 1311500 -389.43943 -389.43943 -7.3074554 -3.0366982 -16.882814 -2.0028543 -389.43943 0 1311600 -389.43943 -389.43943 0.10617309 -0.16674595 0.24114724 0.24411797 -389.43943 0 1311700 -389.43943 -389.43943 0.060187731 0.15627517 -0.028311406 0.052599424 -389.43943 0 1311800 -389.43943 -389.43943 0.031980989 0.014092585 0.062250316 0.019600068 -389.43943 0 1311900 -389.43943 -389.43943 -0.0021545694 -0.0024378957 -0.0021751011 -0.0018507114 -389.43943 0 1312000 -389.43943 -389.43943 -3.0080724e-06 -4.0254122e-06 -1.7695698e-06 -3.2292353e-06 -389.43943 0 1312100 -389.43943 -389.43943 -1.0829888e-09 1.429933e-08 1.1505779e-08 -2.9054075e-08 -389.43943 0 1312188 -389.43943 -389.43943 -1.0039095e-08 -9.8868237e-09 -8.2485639e-09 -1.1981899e-08 -389.43943 0 Loop time of 0.460214 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 = -389.439007998 -389.439432167 -389.439432167 Force two-norm initial, final = 0.153843 2.4705e-11 Force max component initial, final = 0.105749 1.42289e-11 Final line search alpha, max atom move = 1 1.42289e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3861 | 0.3861 | 0.3861 | 0.0 | 83.90 Neigh | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 1.87 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 3.34 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.15 Other | | 0.0493 | | | 10.71 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1312188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312188 -389.44184 -389.44184 -2.1519077 14.468604 45.146317 -66.070644 -389.44184 0 1312200 -389.44187 -389.44187 -4.1741398 12.430699 -14.913894 -10.039224 -389.44187 0 1312300 -389.44188 -389.44188 -0.077000064 -0.078378128 -0.07962654 -0.072995524 -389.44188 0 1312400 -389.44188 -389.44188 -0.062009327 -0.03894037 -0.078622099 -0.068465512 -389.44188 0 1312500 -389.44188 -389.44188 -0.018846925 -0.012669755 -0.079766482 0.035895462 -389.44188 0 1312600 -389.44188 -389.44188 -0.0099120774 -0.0032863025 -0.0094758108 -0.016974119 -389.44188 0 1312616 -389.44188 -389.44188 -3.0386668e-05 0.0012279372 -0.00016875697 -0.0011503402 -389.44188 0 Loop time of 0.249224 on 1 procs for 428 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441835895 -389.441877035 -389.441877035 Force two-norm initial, final = 0.0986507 2.09054e-06 Force max component initial, final = 0.0784525 1.45801e-06 Final line search alpha, max atom move = 1 1.45801e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21182 | 0.21182 | 0.21182 | 0.0 | 84.99 Neigh | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.84 Comm | 0.0081451 | 0.0081451 | 0.0081451 | 0.0 | 3.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.16 Other | | 0.02668 | | | 10.71 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: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1312616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312616 -389.41036 -389.41036 67.412432 66.853637 15.977139 119.40652 -389.41036 0 1312700 -389.41128 -389.41128 12.580354 11.248937 15.182117 11.310008 -389.41128 0 1312800 -389.41128 -389.41128 -0.033891263 -0.047268157 0.039796003 -0.094201634 -389.41128 0 1312900 -389.41128 -389.41128 -0.017364878 -0.12100247 0.025908398 0.042999441 -389.41128 0 1313000 -389.41128 -389.41128 -0.0009852907 -0.016106252 0.016249988 -0.0030996084 -389.41128 0 1313100 -389.41128 -389.41128 -1.1773967e-06 -2.2795061e-05 -6.1037924e-06 2.5366664e-05 -389.41128 0 1313200 -389.41128 -389.41128 -7.2202345e-08 1.6346907e-06 -3.8937986e-07 -1.4619179e-06 -389.41128 0 1313240 -389.41128 -389.41128 -1.8320447e-07 -4.8959177e-07 -1.2009947e-07 6.0077832e-08 -389.41128 0 Loop time of 0.377562 on 1 procs for 624 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410361606 -389.411282347 -389.411282347 Force two-norm initial, final = 0.20722 6.04439e-10 Force max component initial, final = 0.141782 5.81379e-10 Final line search alpha, max atom move = 1 5.81379e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31505 | 0.31505 | 0.31505 | 0.0 | 83.44 Neigh | 0.0094159 | 0.0094159 | 0.0094159 | 0.0 | 2.49 Comm | 0.012689 | 0.012689 | 0.012689 | 0.0 | 3.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.15 Other | | 0.03972 | | | 10.52 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1313240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313240 -389.34631 -389.34631 213.61447 173.33154 67.628617 399.88325 -389.34631 0 1313300 -389.34926 -389.34926 -0.32932524 -6.911288 5.6636018 0.25971045 -389.34926 0 1313400 -389.34931 -389.34931 0.66942612 1.4091415 0.20933416 0.38980267 -389.34931 0 1313500 -389.34931 -389.34931 0.28446722 0.28204406 0.29057407 0.28078352 -389.34931 0 1313600 -389.34931 -389.34931 -0.13147438 1.4821582 0.51174881 -2.3883301 -389.34931 0 1313700 -389.34931 -389.34931 -0.054654304 -0.069201354 -0.024549047 -0.070212512 -389.34931 0 1313800 -389.34931 -389.34931 -9.9067095e-05 -0.00017011438 -9.122528e-05 -3.5861628e-05 -389.34931 0 1313855 -389.34931 -389.34931 0.00014106436 -0.00011562992 0.0001395526 0.00039927041 -389.34931 0 Loop time of 0.393498 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346305516 -389.349313048 -389.349313048 Force two-norm initial, final = 0.567806 5.25865e-07 Force max component initial, final = 0.474852 4.74118e-07 Final line search alpha, max atom move = 1 4.74118e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32172 | 0.32172 | 0.32172 | 0.0 | 81.76 Neigh | 0.0168 | 0.0168 | 0.0168 | 0.0 | 4.27 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 3.47 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.16 Other | | 0.0406 | | | 10.32 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313855 -389.25767 -389.25767 245.73735 127.31327 54.911751 554.98704 -389.25767 0 1313900 -389.26221 -389.26221 -14.019912 -19.582399 -27.414187 4.9368515 -389.26221 0 1314000 -389.26235 -389.26235 -0.73072919 -0.43690516 -0.35977178 -1.3955106 -389.26235 0 1314100 -389.26235 -389.26235 1.5438886 1.4892472 1.7097887 1.4326299 -389.26235 0 1314200 -389.26235 -389.26235 -0.0015675043 0.0020050424 0.050394969 -0.057102525 -389.26235 0 1314253 -389.26235 -389.26235 -0.002471113 -0.010713264 0.014022975 -0.01072305 -389.26235 0 Loop time of 0.265799 on 1 procs for 398 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 = -389.257671256 -389.262349503 -389.262349503 Force two-norm initial, final = 0.729689 2.58324e-05 Force max component initial, final = 0.659191 1.66613e-05 Final line search alpha, max atom move = 1 1.66613e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20299 | 0.20299 | 0.20299 | 0.0 | 76.37 Neigh | 0.026614 | 0.026614 | 0.026614 | 0.0 | 10.01 Comm | 0.0098457 | 0.0098457 | 0.0098457 | 0.0 | 3.70 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.15 Other | | 0.02588 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1314253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314253 -389.15571 -389.15571 230.49067 35.493561 20.423437 635.555 -389.15571 0 1314300 -389.16116 -389.16116 -23.198571 -34.398839 -42.582002 7.3851291 -389.16116 0 1314400 -389.16129 -389.16129 -0.78880266 -1.1610807 -1.8993613 0.69403398 -389.16129 0 1314500 -389.1613 -389.1613 -0.058391501 -0.11537706 0.012411191 -0.072208635 -389.1613 0 1314600 -389.1613 -389.1613 -0.039688598 -0.089708283 -0.03992242 0.010564909 -389.1613 0 1314700 -389.1613 -389.1613 0.29907041 0.36926215 0.20020828 0.32774081 -389.1613 0 1314800 -389.1613 -389.1613 -0.001260455 0.0057668464 -0.005217758 -0.0043304533 -389.1613 0 1314900 -389.1613 -389.1613 -0.0063244679 -0.008077338 -0.0055155821 -0.0053804837 -389.1613 0 1314912 -389.1613 -389.1613 -0.0030439688 -0.003090134 -0.0027660319 -0.0032757405 -389.1613 0 Loop time of 0.428454 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155711634 -389.161299434 -389.161299434 Force two-norm initial, final = 0.807521 1.04787e-05 Force max component initial, final = 0.755117 3.89119e-06 Final line search alpha, max atom move = 1 3.89119e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33576 | 0.33576 | 0.33576 | 0.0 | 78.37 Neigh | 0.033283 | 0.033283 | 0.033283 | 0.0 | 7.77 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 3.64 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.14 Other | | 0.04304 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314912 -389.05022 -389.05022 271.0003 59.406783 57.073307 696.5208 -389.05022 0 1315000 -389.05641 -389.05641 5.2040502 6.6529925 4.4209811 4.5381771 -389.05641 0 1315100 -389.05649 -389.05649 -0.54632686 -0.98636843 0.66898549 -1.3215977 -389.05649 0 1315200 -389.05649 -389.05649 0.9057121 1.3664055 0.9536884 0.39704245 -389.05649 0 1315300 -389.05649 -389.05649 0.15658358 -0.3045113 0.6545806 0.11968143 -389.05649 0 1315400 -389.05649 -389.05649 -0.00051146819 0.084276474 0.065488766 -0.15129964 -389.05649 0 1315500 -389.05649 -389.05649 -0.0017896608 -0.0016709215 0.0009166215 -0.0046146824 -389.05649 0 1315600 -389.05649 -389.05649 -0.0024946161 -0.010361384 -0.0080422797 0.010919815 -389.05649 0 1315700 -389.05649 -389.05649 -5.9933014e-05 0.0028957724 -0.0035642635 0.00048869208 -389.05649 0 1315800 -389.05649 -389.05649 1.4389212e-07 4.0363058e-06 -2.156084e-06 -1.4485454e-06 -389.05649 0 1315900 -389.05649 -389.05649 7.0527036e-07 7.1695724e-07 7.3281537e-07 6.6603849e-07 -389.05649 0 1316000 -389.05649 -389.05649 -3.669556e-09 -2.2981579e-09 -2.0672864e-10 -8.5037814e-09 -389.05649 0 1316040 -389.05649 -389.05649 8.654593e-09 1.1716707e-08 1.3470194e-08 7.7687812e-10 -389.05649 0 Loop time of 0.701921 on 1 procs for 1128 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050222033 -389.056490038 -389.056490038 Force two-norm initial, final = 0.881201 2.67043e-11 Force max component initial, final = 0.82782 1.60172e-11 Final line search alpha, max atom move = 1 1.60172e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57169 | 0.57169 | 0.57169 | 0.0 | 81.45 Neigh | 0.031912 | 0.031912 | 0.031912 | 0.0 | 4.55 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 3.50 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.16 Other | | 0.0725 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 100 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 : 1316040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316040 -388.95091 -388.95091 345.5063 179.88603 107.06193 749.57094 -388.95091 0 1316100 -388.95783 -388.95783 -10.128459 -5.7547443 -42.054161 17.423529 -388.95783 0 1316200 -388.95815 -388.95815 -0.37977166 -0.36644541 -1.0515815 0.27871189 -388.95815 0 1316300 -388.95816 -388.95816 -0.65991331 0.55066096 -0.71128566 -1.8191152 -388.95816 0 1316400 -388.95816 -388.95816 -2.3579221 -1.5210366 -2.0100823 -3.5426472 -388.95816 0 1316500 -388.95816 -388.95816 -0.078814439 -0.10903838 -0.037666642 -0.089738289 -388.95816 0 1316600 -388.95816 -388.95816 0.0029953403 0.004577359 0.0024838052 0.0019248567 -388.95816 0 1316700 -388.95816 -388.95816 0.00051121372 -0.0026467352 0.0023063717 0.0018740047 -388.95816 0 1316800 -388.95816 -388.95816 1.0682475e-06 1.7135718e-05 6.3679855e-06 -2.0298961e-05 -388.95816 0 1316900 -388.95816 -388.95816 -2.6404798e-09 3.5554567e-09 -3.1738667e-09 -8.3030292e-09 -388.95816 0 1317000 -388.95816 -388.95816 -1.2933484e-08 -1.3907349e-08 -1.335516e-08 -1.1537942e-08 -388.95816 0 1317070 -388.95816 -388.95816 -1.3718219e-09 7.4595164e-10 -3.1813669e-09 -1.6800504e-09 -388.95816 0 Loop time of 0.684995 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950913372 -388.958157375 -388.958157375 Force two-norm initial, final = 0.968115 5.21858e-12 Force max component initial, final = 0.891251 3.78543e-12 Final line search alpha, max atom move = 1 3.78543e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55513 | 0.55513 | 0.55513 | 0.0 | 81.04 Neigh | 0.032529 | 0.032529 | 0.032529 | 0.0 | 4.75 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 3.48 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.16 Other | | 0.07224 | | | 10.55 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: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1317070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317070 -389.0115 -389.0115 -179.84664 -48.609211 -93.741279 -397.18943 -389.0115 0 1317100 -389.01354 -389.01354 -20.810831 -16.813812 -24.651883 -20.9668 -389.01354 0 1317200 -389.01379 -389.01379 -5.0888431 -6.6193759 -1.1531818 -7.4939716 -389.01379 0 1317300 -389.0138 -389.0138 -4.099104 -6.7729444 -3.2787841 -2.2455835 -389.0138 0 1317400 -389.01382 -389.01382 1.1336869 -1.566212 3.7714663 1.1958064 -389.01382 0 1317500 -389.01382 -389.01382 0.19268266 0.0076053358 0.36848192 0.20196072 -389.01382 0 1317600 -389.01382 -389.01382 0.00022125254 -0.0016009876 -0.00079082384 0.0030555691 -389.01382 0 1317700 -389.01382 -389.01382 2.7235344e-05 2.8969726e-05 2.618938e-05 2.6546927e-05 -389.01382 0 1317800 -389.01382 -389.01382 2.946532e-08 -2.0655291e-07 3.9720095e-07 -1.0225208e-07 -389.01382 0 1317900 -389.01382 -389.01382 6.7729246e-09 6.95577e-09 6.5986425e-11 1.3297017e-08 -389.01382 0 1318000 -389.01382 -389.01382 3.7457667e-09 -5.8944854e-09 1.1103082e-08 6.028703e-09 -389.01382 0 1318100 -389.01382 -389.01382 4.6438263e-09 2.1822078e-09 4.6825274e-10 1.1281018e-08 -389.01382 0 1318123 -389.01382 -389.01382 -6.0572684e-09 -6.4816946e-09 -8.2212201e-09 -3.4688906e-09 -389.01382 0 Loop time of 0.693424 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011503956 -389.013822086 -389.013822086 Force two-norm initial, final = 0.508657 1.56329e-11 Force max component initial, final = 0.472557 9.77747e-12 Final line search alpha, max atom move = 1 9.77747e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56339 | 0.56339 | 0.56339 | 0.0 | 81.25 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 4.63 Comm | 0.02415 | 0.02415 | 0.02415 | 0.0 | 3.48 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.15 Other | | 0.07261 | | | 10.47 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318123 -388.92425 -388.92425 385.6883 271.51233 161.33027 724.22231 -388.92425 0 1318200 -388.93109 -388.93109 1.2562382 -0.4222395 -14.48932 18.680274 -388.93109 0 1318300 -388.93125 -388.93125 0.53354778 0.18713032 2.6759259 -1.2624129 -388.93125 0 1318400 -388.93125 -388.93125 0.83150287 1.6046356 -0.70588197 1.595755 -388.93125 0 1318500 -388.93125 -388.93125 -0.050730349 -0.066447199 -0.13146422 0.045720371 -388.93125 0 1318600 -388.93125 -388.93125 0.092000768 0.10228677 0.10365184 0.070063689 -388.93125 0 1318700 -388.93125 -388.93125 0.0021571514 0.0037514613 -0.001091709 0.0038117018 -388.93125 0 1318800 -388.93125 -388.93125 0.0080013912 0.0093874296 0.0060097822 0.0086069618 -388.93125 0 1318900 -388.93125 -388.93125 -2.1867308e-05 -2.9883516e-05 -2.8245787e-05 -7.4726222e-06 -388.93125 0 1319000 -388.93125 -388.93125 8.1650392e-07 5.341543e-07 1.339244e-06 5.7611343e-07 -388.93125 0 1319089 -388.93125 -388.93125 -1.3652794e-08 -1.3165481e-09 -2.657655e-08 -1.3065285e-08 -388.93125 0 Loop time of 0.648275 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.924252423 -388.931252615 -388.931252615 Force two-norm initial, final = 0.97585 3.6383e-11 Force max component initial, final = 0.861331 3.16355e-11 Final line search alpha, max atom move = 1 3.16355e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50709 | 0.50709 | 0.50709 | 0.0 | 78.22 Neigh | 0.051305 | 0.051305 | 0.051305 | 0.0 | 7.91 Comm | 0.023998 | 0.023998 | 0.023998 | 0.0 | 3.70 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.14 Other | | 0.06482 | | | 10.00 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: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 154 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319089 -388.86161 -388.86161 287.97264 135.88407 119.49108 608.54277 -388.86161 0 1319100 -388.86518 -388.86518 -77.173556 -61.074626 -83.614627 -86.831416 -388.86518 0 1319200 -388.86688 -388.86688 5.5975682 4.3861478 8.2074208 4.199136 -388.86688 0 1319300 -388.86696 -388.86696 0.31481054 0.62326439 0.16268947 0.15847775 -388.86696 0 1319400 -388.86696 -388.86696 0.18429568 0.21865853 0.28806927 0.046159247 -388.86696 0 1319500 -388.86696 -388.86696 -0.2517258 -0.76670998 -0.27903487 0.29056744 -388.86696 0 1319600 -388.86696 -388.86696 -0.088313094 -0.18772096 -0.022661265 -0.05455706 -388.86696 0 1319700 -388.86696 -388.86696 -0.059107765 -0.10430823 -0.072206689 -0.00080837316 -388.86696 0 1319800 -388.86696 -388.86696 -0.031186809 -0.03175701 -0.03138008 -0.030423336 -388.86696 0 1319900 -388.86696 -388.86696 0.06182877 0.060752682 0.077281945 0.047451684 -388.86696 0 1320000 -388.86696 -388.86696 -0.0010726857 -0.00049715308 -0.0012579552 -0.0014629489 -388.86696 0 1320100 -388.86696 -388.86696 -2.1572773e-05 0.00018377059 -0.00024666367 -1.8252409e-06 -388.86696 0 1320200 -388.86696 -388.86696 -2.5000962e-05 -2.8263376e-05 1.3702502e-05 -6.0442012e-05 -388.86696 0 1320300 -388.86696 -388.86696 2.947145e-09 1.41721e-08 -1.5901618e-08 1.0570952e-08 -388.86696 0 1320400 -388.86696 -388.86696 -1.3566241e-09 3.1908435e-10 8.6823851e-10 -5.2571953e-09 -388.86696 0 1320439 -388.86696 -388.86696 4.3725964e-10 9.6691776e-09 1.5216023e-09 -9.879001e-09 -388.86696 0 Loop time of 0.863992 on 1 procs for 1350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861608881 -388.86696007 -388.86696007 Force two-norm initial, final = 0.78335 1.68555e-11 Force max component initial, final = 0.724276 1.17554e-11 Final line search alpha, max atom move = 1 1.17554e-11 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7041 | 0.7041 | 0.7041 | 0.0 | 81.49 Neigh | 0.038528 | 0.038528 | 0.038528 | 0.0 | 4.46 Comm | 0.030011 | 0.030011 | 0.030011 | 0.0 | 3.47 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.03 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.14 Other | | 0.08984 | | | 10.40 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: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 125 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 : 1320439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320439 -388.81312 -388.81312 227.27573 90.406959 90.446901 500.97332 -388.81312 0 1320500 -388.81638 -388.81638 8.4825234 8.3988964 8.4079021 8.6407716 -388.81638 0 1320600 -388.81649 -388.81649 -2.5907626 0.93924906 3.5793947 -12.290932 -388.81649 0 1320700 -388.81649 -388.81649 -0.3959825 -0.35035659 -0.47984388 -0.35774702 -388.81649 0 1320800 -388.81649 -388.81649 0.12100661 0.95401897 -0.97872796 0.38772882 -388.81649 0 1320900 -388.81649 -388.81649 -0.10765479 -0.11705166 -0.13166074 -0.074251974 -388.81649 0 1321000 -388.81649 -388.81649 -0.00034592598 -0.0026134409 0.0023063886 -0.00073072569 -388.81649 0 1321100 -388.81649 -388.81649 6.3917434e-07 -1.0192717e-05 6.5824924e-06 5.5277475e-06 -388.81649 0 1321185 -388.81649 -388.81649 -1.1711028e-06 -1.3582688e-06 -1.0866561e-06 -1.0683835e-06 -388.81649 0 Loop time of 0.523761 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.813122363 -388.81649021 -388.81649021 Force two-norm initial, final = 0.63599 2.43993e-09 Force max component initial, final = 0.596637 1.61841e-09 Final line search alpha, max atom move = 1 1.61841e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4072 | 0.4072 | 0.4072 | 0.0 | 77.75 Neigh | 0.043277 | 0.043277 | 0.043277 | 0.0 | 8.26 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 3.62 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.15 Other | | 0.05344 | | | 10.20 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321185 -388.77694 -388.77694 164.81653 177.44634 48.020177 268.98309 -388.77694 0 1321200 -388.77832 -388.77832 -19.933378 -9.1631808 -5.9266988 -44.710253 -388.77832 0 1321300 -388.7786 -388.7786 -22.092751 -24.023126 -25.923542 -16.331585 -388.7786 0 1321400 -388.77862 -388.77862 0.22972746 0.43706193 0.26243499 -0.010314538 -388.77862 0 1321500 -388.77862 -388.77862 0.19844083 -0.061495037 0.48263821 0.17417932 -388.77862 0 1321600 -388.77862 -388.77862 -0.028838422 -0.034371249 -0.0288961 -0.023247916 -388.77862 0 1321700 -388.77862 -388.77862 0.0091500305 0.0047753521 0.036825749 -0.014151009 -388.77862 0 1321752 -388.77862 -388.77862 0.00049907547 0.00027233787 0.002140572 -0.00091568346 -388.77862 0 Loop time of 0.380156 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.776940711 -388.778619382 -388.778619382 Force two-norm initial, final = 0.406201 3.23393e-06 Force max component initial, final = 0.320494 2.55172e-06 Final line search alpha, max atom move = 1 2.55172e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30279 | 0.30279 | 0.30279 | 0.0 | 79.65 Neigh | 0.024176 | 0.024176 | 0.024176 | 0.0 | 6.36 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 3.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.15 Other | | 0.03915 | | | 10.30 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: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 1321752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321752 -388.75573 -388.75573 177.19103 290.36854 42.804578 198.39996 -388.75573 0 1321800 -388.75679 -388.75679 2.4846106 -3.1016776 9.6827541 0.87275538 -388.75679 0 1321900 -388.75686 -388.75686 0.075961237 0.048777231 0.055014033 0.12409245 -388.75686 0 1322000 -388.75687 -388.75687 -0.035105589 -0.016478949 -0.059264965 -0.029572851 -388.75687 0 1322100 -388.75687 -388.75687 -0.055196975 -0.12280689 0.072160836 -0.11494487 -388.75687 0 1322200 -388.75687 -388.75687 -0.0093125888 0.0091953156 -0.012131363 -0.025001719 -388.75687 0 1322300 -388.75687 -388.75687 -5.4907965e-05 -0.00014120452 -4.986897e-05 2.63496e-05 -388.75687 0 1322400 -388.75687 -388.75687 -1.4474744e-07 -5.0473937e-07 -3.2955093e-08 1.0345214e-07 -388.75687 0 1322500 -388.75687 -388.75687 1.8059324e-08 -8.9772132e-08 1.9973401e-07 -5.578391e-08 -388.75687 0 1322592 -388.75687 -388.75687 1.3232125e-09 -3.4422047e-10 3.9980099e-09 3.1584798e-10 -388.75687 0 Loop time of 0.501605 on 1 procs for 840 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 = -388.755725182 -388.756865051 -388.756865051 Force two-norm initial, final = 0.431675 6.7636e-12 Force max component initial, final = 0.346096 4.7679e-12 Final line search alpha, max atom move = 1 4.7679e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41784 | 0.41784 | 0.41784 | 0.0 | 83.30 Neigh | 0.012749 | 0.012749 | 0.012749 | 0.0 | 2.54 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 3.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.15 Other | | 0.05303 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 1322592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322592 -388.74973 -388.74973 28.261869 64.115449 10.129859 10.540298 -388.74973 0 1322600 -388.74978 -388.74978 -1.5643126 -29.920327 19.984863 5.2425262 -388.74978 0 1322700 -388.74979 -388.74979 -0.16997774 -0.19645877 -0.055081291 -0.25839315 -388.74979 0 1322800 -388.74979 -388.74979 0.098664127 -0.173085 0.39239196 0.076685418 -388.74979 0 1322900 -388.74979 -388.74979 0.14467774 0.16676696 0.32768722 -0.060420954 -388.74979 0 1323000 -388.74979 -388.74979 0.077758869 0.08843941 0.19439268 -0.049555483 -388.74979 0 1323100 -388.74979 -388.74979 -0.00038993739 0.00020443565 -0.00099768041 -0.00037656741 -388.74979 0 1323128 -388.74979 -388.74979 -1.7923038e-05 -5.6483466e-05 -4.0252309e-05 4.296666e-05 -388.74979 0 Loop time of 0.315015 on 1 procs for 536 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 = -388.749730733 -388.749789721 -388.749789721 Force two-norm initial, final = 0.0822712 4.21676e-07 Force max component initial, final = 0.0764495 9.97308e-08 Final line search alpha, max atom move = 1 9.97308e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26627 | 0.26627 | 0.26627 | 0.0 | 84.53 Neigh | 0.0032969 | 0.0032969 | 0.0032969 | 0.0 | 1.05 Comm | 0.010597 | 0.010597 | 0.010597 | 0.0 | 3.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.18 Other | | 0.03419 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 Neighbor list builds = 11 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 : 1323128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323128 -388.75193 -388.75193 -48.463653 -9.2796285 -36.954697 -99.156635 -388.75193 0 1323200 -388.75203 -388.75203 1.9105334 -2.4347752 8.3354758 -0.16910025 -388.75203 0 1323300 -388.75204 -388.75204 -0.88249881 -1.0195673 -0.84536394 -0.78256513 -388.75204 0 1323400 -388.75204 -388.75204 -0.28972503 -1.0225735 0.24314783 -0.089749385 -388.75204 0 1323500 -388.75204 -388.75204 0.0040228937 -0.033470258 -0.018260642 0.063799581 -388.75204 0 1323600 -388.75204 -388.75204 0.00025836595 0.0011484472 -0.00014296442 -0.00023038488 -388.75204 0 1323700 -388.75204 -388.75204 0.00013490713 -0.0010285516 0.00092869435 0.0005045786 -388.75204 0 1323749 -388.75204 -388.75204 -0.00041082761 -0.00034933336 -0.00043454559 -0.00044860389 -388.75204 0 Loop time of 0.400344 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 = -388.75192522 -388.752038354 -388.752038354 Force two-norm initial, final = 0.128038 8.5638e-07 Force max component initial, final = 0.118239 5.34955e-07 Final line search alpha, max atom move = 1 5.34955e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32841 | 0.32841 | 0.32841 | 0.0 | 82.03 Neigh | 0.01533 | 0.01533 | 0.01533 | 0.0 | 3.83 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 3.48 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.15 Other | | 0.04199 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1323749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323749 -388.76631 -388.76631 -209.22772 -281.88846 -79.985725 -265.80896 -388.76631 0 1323800 -388.76752 -388.76752 40.313605 39.675366 29.758985 51.506465 -388.76752 0 1323900 -388.76759 -388.76759 0.31539762 0.35683245 0.40598472 0.18337568 -388.76759 0 1324000 -388.76759 -388.76759 0.15304262 0.14650851 0.22995438 0.082664975 -388.76759 0 1324100 -388.76759 -388.76759 0.15351036 0.17688683 0.011438438 0.27220581 -388.76759 0 1324200 -388.76759 -388.76759 0.0054340046 0.0042313407 0.0065849377 0.0054857353 -388.76759 0 1324300 -388.76759 -388.76759 0.0015202291 0.001279281 0.0013263694 0.0019550368 -388.76759 0 1324400 -388.76759 -388.76759 0.00047404273 0.00053601554 0.0003759088 0.00051020384 -388.76759 0 1324500 -388.76759 -388.76759 2.1197859e-07 -2.202061e-05 -2.7095761e-08 2.2683641e-05 -388.76759 0 1324600 -388.76759 -388.76759 -2.9762025e-10 -1.9836288e-09 2.7458128e-09 -1.6550448e-09 -388.76759 0 1324628 -388.76759 -388.76759 -5.692376e-10 -8.678185e-10 -5.2480295e-11 -7.8741402e-10 -388.76759 0 Loop time of 0.579264 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766314177 -388.767593353 -388.767593353 Force two-norm initial, final = 0.478641 2.83892e-12 Force max component initial, final = 0.336099 1.03455e-12 Final line search alpha, max atom move = 1 1.03455e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48226 | 0.48226 | 0.48226 | 0.0 | 83.25 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 2.64 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 3.34 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.16 Other | | 0.06128 | | | 10.58 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 1324628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324628 -388.79902 -388.79902 -215.61779 -226.61961 -84.755536 -335.47821 -388.79902 0 1324700 -388.80095 -388.80095 11.650082 7.7156214 22.304786 4.9298391 -388.80095 0 1324800 -388.801 -388.801 0.18124397 1.4376069 -1.1267998 0.23292484 -388.801 0 1324900 -388.801 -388.801 0.091993569 0.048054449 0.25612302 -0.028196766 -388.801 0 1325000 -388.801 -388.801 0.010055987 0.064672974 0.0072460362 -0.041751051 -388.801 0 1325100 -388.801 -388.801 0.059916641 0.066308376 0.05896595 0.054475596 -388.801 0 1325148 -388.801 -388.801 0.0011275564 -0.0057148166 -0.0023354585 0.011432944 -388.801 0 Loop time of 0.354773 on 1 procs for 520 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.799019686 -388.801002806 -388.801002806 Force two-norm initial, final = 0.506641 1.55822e-05 Force max component initial, final = 0.39983 1.36255e-05 Final line search alpha, max atom move = 1 1.36255e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28583 | 0.28583 | 0.28583 | 0.0 | 80.57 Neigh | 0.019508 | 0.019508 | 0.019508 | 0.0 | 5.50 Comm | 0.012278 | 0.012278 | 0.012278 | 0.0 | 3.46 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.15 Other | | 0.03654 | | | 10.30 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1325148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325148 -388.84618 -388.84618 -178.09717 -102.24176 -83.422687 -348.62705 -388.84618 0 1325200 -388.84819 -388.84819 -27.330793 -36.393942 -24.96251 -20.635926 -388.84819 0 1325300 -388.84827 -388.84827 1.1809896 1.4769718 1.0673117 0.99868538 -388.84827 0 1325400 -388.84827 -388.84827 -0.463701 -0.46853129 -0.32675859 -0.59581314 -388.84827 0 1325500 -388.84827 -388.84827 0.0009799908 0.00077719497 0.0015698804 0.00059289703 -388.84827 0 1325586 -388.84827 -388.84827 -4.75641e-06 -9.6887911e-06 9.4612128e-06 -1.4041652e-05 -388.84827 0 Loop time of 0.31337 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 = -388.846178239 -388.848273717 -388.848273717 Force two-norm initial, final = 0.463731 2.73742e-07 Force max component initial, final = 0.415335 7.32955e-08 Final line search alpha, max atom move = 1 7.32955e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2391 | 0.2391 | 0.2391 | 0.0 | 76.30 Neigh | 0.031865 | 0.031865 | 0.031865 | 0.0 | 10.17 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 3.67 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.13 Other | | 0.0304 | | | 9.70 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 96 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 : 1325586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325586 -388.90297 -388.90297 -189.25792 -82.067209 -92.627139 -393.07942 -388.90297 0 1325600 -388.90516 -388.90516 20.627127 27.000067 34.507921 0.37339302 -388.90516 0 1325700 -388.90563 -388.90563 -26.153295 -29.137728 -28.890492 -20.431666 -388.90563 0 1325800 -388.90563 -388.90563 -0.65302534 -0.42454116 -1.0999751 -0.43455973 -388.90563 0 1325900 -388.90563 -388.90563 -0.080023206 -0.25515876 0.077222675 -0.062133537 -388.90563 0 1326000 -388.90563 -388.90563 0.044424379 -0.038873131 0.071026879 0.10111939 -388.90563 0 1326100 -388.90563 -388.90563 0.15629293 0.10582143 0.16510197 0.19795539 -388.90563 0 1326200 -388.90563 -388.90563 0.024999474 -0.0022229063 -0.016261525 0.093482854 -388.90563 0 1326300 -388.90563 -388.90563 -0.00011364802 -0.0044640943 0.00093412013 0.0031890302 -388.90563 0 1326400 -388.90563 -388.90563 -0.0082077593 -0.0093430009 -0.0072424368 -0.0080378404 -388.90563 0 1326500 -388.90563 -388.90563 -0.00014258535 -0.00012641854 -0.00016031738 -0.00014102011 -388.90563 0 1326600 -388.90563 -388.90563 -1.8599025e-06 -1.9891912e-06 -1.7772806e-06 -1.8132359e-06 -388.90563 0 1326700 -388.90563 -388.90563 -8.7838554e-07 -9.6494486e-07 -8.8341073e-07 -7.8680104e-07 -388.90563 0 1326800 -388.90563 -388.90563 -8.6126934e-09 -1.1337519e-08 4.4560158e-09 -1.8956577e-08 -388.90563 0 1326900 -388.90563 -388.90563 2.6824844e-09 8.4999618e-10 3.6621129e-09 3.5353442e-09 -388.90563 0 1327000 -388.90563 -388.90563 -2.8816411e-10 2.1589032e-11 -7.2814936e-10 -1.5793199e-10 -388.90563 0 1327015 -388.90563 -388.90563 7.0202503e-10 4.5595446e-10 1.0513918e-09 5.9872882e-10 -388.90563 0 Loop time of 0.934815 on 1 procs for 1429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.902968229 -388.905633795 -388.905633795 Force two-norm initial, final = 0.515652 2.15106e-12 Force max component initial, final = 0.468144 1.25171e-12 Final line search alpha, max atom move = 1 1.25171e-12 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78294 | 0.78294 | 0.78294 | 0.0 | 83.75 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.15 Comm | 0.030909 | 0.030909 | 0.030909 | 0.0 | 3.31 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.03 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.15 Other | | 0.09916 | | | 10.61 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 66 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 : 1327015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327015 -388.96997 -388.96997 -300.13918 -265.09621 -133.45841 -501.86292 -388.96997 0 1327100 -388.97423 -388.97423 0.69370996 5.1476546 5.2114331 -8.2779579 -388.97423 0 1327200 -388.97428 -388.97428 1.8320685 10.652067 -4.4185115 -0.73734959 -388.97428 0 1327300 -388.97429 -388.97429 -1.5714344 -1.1079206 -2.3759447 -1.2304378 -388.97429 0 1327400 -388.97429 -388.97429 -0.27888521 -0.20615977 -0.72315553 0.092659657 -388.97429 0 1327500 -388.97429 -388.97429 -0.030463567 0.23736608 -0.35064472 0.021887944 -388.97429 0 1327600 -388.97429 -388.97429 -0.071658626 -0.088384823 -0.064141267 -0.06244979 -388.97429 0 1327700 -388.97429 -388.97429 -0.019092105 -0.018829002 -0.028394859 -0.010052455 -388.97429 0 1327800 -388.97429 -388.97429 -2.3963546e-06 9.0609812e-05 -0.00033047221 0.00023267334 -388.97429 0 1327900 -388.97429 -388.97429 8.9776157e-05 -1.779367e-05 6.1828796e-05 0.00022529334 -388.97429 0 1328000 -388.97429 -388.97429 1.4887212e-06 1.8524342e-06 1.0900233e-06 1.5237062e-06 -388.97429 0 1328100 -388.97429 -388.97429 -1.1050733e-08 -4.4286642e-08 -7.3435587e-09 1.8478001e-08 -388.97429 0 1328139 -388.97429 -388.97429 7.3153355e-09 1.3759782e-08 5.4243902e-09 2.7618347e-09 -388.97429 0 Loop time of 0.73375 on 1 procs for 1124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969968976 -388.97428761 -388.97428761 Force two-norm initial, final = 0.72355 3.25458e-11 Force max component initial, final = 0.597506 1.63772e-11 Final line search alpha, max atom move = 1 1.63772e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.596 | 0.596 | 0.596 | 0.0 | 81.23 Neigh | 0.036744 | 0.036744 | 0.036744 | 0.0 | 5.01 Comm | 0.025398 | 0.025398 | 0.025398 | 0.0 | 3.46 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.14 Other | | 0.07436 | | | 10.13 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1328139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328139 -389.05143 -389.05143 -284.95247 -220.02343 -115.77761 -519.05637 -389.05143 0 1328200 -389.05606 -389.05606 12.30615 10.182796 15.424908 11.310747 -389.05606 0 1328300 -389.05625 -389.05625 1.3553276 0.66355773 2.4312614 0.97116356 -389.05625 0 1328400 -389.05625 -389.05625 0.9621859 1.355638 0.68388577 0.84703392 -389.05625 0 1328500 -389.05625 -389.05625 0.4345544 1.0746523 -0.18374412 0.41275503 -389.05625 0 1328600 -389.05625 -389.05625 0.00091023769 0.041776359 -0.15223973 0.11319409 -389.05625 0 1328700 -389.05625 -389.05625 -0.0032326856 -0.0078799767 0.0020866474 -0.0039047273 -389.05625 0 1328748 -389.05625 -389.05625 0.0090259812 0.0022280488 0.023413761 0.001436134 -389.05625 0 Loop time of 0.38252 on 1 procs for 609 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 = -389.051431513 -389.056253134 -389.056253134 Force two-norm initial, final = 0.719669 2.90506e-05 Force max component initial, final = 0.617674 2.78451e-05 Final line search alpha, max atom move = 1 2.78451e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31782 | 0.31782 | 0.31782 | 0.0 | 83.09 Neigh | 0.011301 | 0.011301 | 0.011301 | 0.0 | 2.95 Comm | 0.012915 | 0.012915 | 0.012915 | 0.0 | 3.38 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.14 Other | | 0.03985 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 36 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 : 1328748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328748 -389.14326 -389.14326 -337.20071 -162.68127 -77.601685 -771.31919 -389.14326 0 1328800 -389.15027 -389.15027 2.7528137 2.9096925 2.6707551 2.6779937 -389.15027 0 1328900 -389.15068 -389.15068 -2.6080657 -2.2736827 -1.0360778 -4.5144365 -389.15068 0 1329000 -389.15069 -389.15069 -0.28921725 -0.090961786 -0.42187184 -0.35481812 -389.15069 0 1329100 -389.15069 -389.15069 -0.10089561 -0.19865348 0.25891811 -0.36295146 -389.15069 0 1329200 -389.15069 -389.15069 -0.78518558 -1.1565162 -0.5284063 -0.67063421 -389.15069 0 1329300 -389.15069 -389.15069 -0.020222913 0.041463046 -0.051922485 -0.050209299 -389.15069 0 1329400 -389.15069 -389.15069 -0.0058786575 -0.018084079 -0.0041847219 0.0046328284 -389.15069 0 1329500 -389.15069 -389.15069 0.00034888665 0.0065289523 0.0010941007 -0.0065763931 -389.15069 0 1329600 -389.15069 -389.15069 5.3048004e-05 0.00010458718 6.219807e-05 -7.6412385e-06 -389.15069 0 1329700 -389.15069 -389.15069 9.2636727e-07 8.2056749e-07 9.5719592e-07 1.0013384e-06 -389.15069 0 1329800 -389.15069 -389.15069 3.7014269e-08 3.8997338e-08 3.5346734e-08 3.6698736e-08 -389.15069 0 1329804 -389.15069 -389.15069 -1.123407e-09 -5.4000949e-09 -1.4890976e-09 3.5189714e-09 -389.15069 0 Loop time of 0.643343 on 1 procs for 1056 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14325951 -389.150690629 -389.150690629 Force two-norm initial, final = 0.973183 1.24649e-11 Force max component initial, final = 0.917392 6.4186e-12 Final line search alpha, max atom move = 1 6.4186e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53649 | 0.53649 | 0.53649 | 0.0 | 83.39 Neigh | 0.018061 | 0.018061 | 0.018061 | 0.0 | 2.81 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.36 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.15 Other | | 0.06605 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1329804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329804 -389.24311 -389.24311 -267.34876 -72.955989 -47.355535 -681.73475 -389.24311 0 1329900 -389.24909 -389.24909 -2.847175 -3.3228105 -3.7822995 -1.4364149 -389.24909 0 1330000 -389.24914 -389.24914 0.141573 -0.25983272 0.57794438 0.10660734 -389.24914 0 1330100 -389.24914 -389.24914 0.015420718 0.12452725 0.27295764 -0.35122274 -389.24914 0 1330200 -389.24914 -389.24914 -0.41274477 -0.33098474 -0.33631971 -0.57092987 -389.24914 0 1330300 -389.24914 -389.24914 0.15365908 0.087924621 0.09226468 0.28078795 -389.24914 0 1330392 -389.24914 -389.24914 0.00038738445 0.0026298795 0.0037434906 -0.0052112168 -389.24914 0 Loop time of 0.421486 on 1 procs for 588 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 = -389.243105934 -389.249139342 -389.249139342 Force two-norm initial, final = 0.85244 8.42797e-06 Force max component initial, final = 0.81035 6.19589e-06 Final line search alpha, max atom move = 1 6.19589e-06 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32111 | 0.32111 | 0.32111 | 0.0 | 76.18 Neigh | 0.043276 | 0.043276 | 0.043276 | 0.0 | 10.27 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 3.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Other | | 0.04093 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330392 -389.33581 -389.33581 -202.33007 -46.691313 -15.574113 -544.72479 -389.33581 0 1330400 -389.33903 -389.33903 40.181706 57.489955 59.302143 3.7530187 -389.33903 0 1330500 -389.34018 -389.34018 0.86748945 6.6219056 7.6899187 -11.709356 -389.34018 0 1330600 -389.34021 -389.34021 0.57626508 2.3648044 0.13811238 -0.77412155 -389.34021 0 1330700 -389.34021 -389.34021 0.4108526 0.176968 0.16279272 0.89279708 -389.34021 0 1330800 -389.34021 -389.34021 0.26982923 -0.31182043 -0.21958979 1.3408979 -389.34021 0 1330900 -389.34021 -389.34021 -0.054289324 -0.061218398 -0.052367936 -0.049281638 -389.34021 0 1330932 -389.34021 -389.34021 -0.0023495577 -0.0016670352 -0.0055266615 0.00014502353 -389.34021 0 Loop time of 0.375359 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335809936 -389.340212853 -389.340212853 Force two-norm initial, final = 0.687257 1.01853e-05 Force max component initial, final = 0.647213 6.56405e-06 Final line search alpha, max atom move = 1 6.56405e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2913 | 0.2913 | 0.2913 | 0.0 | 77.61 Neigh | 0.033616 | 0.033616 | 0.033616 | 0.0 | 8.96 Comm | 0.01349 | 0.01349 | 0.01349 | 0.0 | 3.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.14 Other | | 0.03633 | | | 9.68 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 102 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 : 1330932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330932 -389.40976 -389.40976 -194.08606 -112.02201 -67.107595 -403.12858 -389.40976 0 1331000 -389.41269 -389.41269 -0.93134629 -0.96070764 -0.63647138 -1.1968598 -389.41269 0 1331100 -389.41276 -389.41276 -0.19773035 -0.74645039 0.036908746 0.11635059 -389.41276 0 1331200 -389.41277 -389.41277 0.28269776 0.37382885 0.21726225 0.25700217 -389.41277 0 1331300 -389.41277 -389.41277 -0.028408011 -0.11670207 0.15045613 -0.11897809 -389.41277 0 1331400 -389.41277 -389.41277 0.095633293 0.036401371 0.19372177 0.056776735 -389.41277 0 1331500 -389.41277 -389.41277 0.012431162 5.9245374e-07 0.02497358 0.012319312 -389.41277 0 1331600 -389.41277 -389.41277 0.00072105428 0.00014786235 0.0011350455 0.00088025504 -389.41277 0 1331700 -389.41277 -389.41277 -1.7934027e-08 2.3737474e-06 -1.7190324e-06 -7.0851708e-07 -389.41277 0 1331800 -389.41277 -389.41277 2.1333501e-08 -9.5960466e-08 7.9302004e-08 8.0658964e-08 -389.41277 0 1331892 -389.41277 -389.41277 1.9473023e-09 2.4193955e-09 1.9321751e-09 1.4903362e-09 -389.41277 0 Loop time of 0.602179 on 1 procs for 960 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409755939 -389.412765861 -389.412765861 Force two-norm initial, final = 0.538966 4.90687e-12 Force max component initial, final = 0.478831 2.87277e-12 Final line search alpha, max atom move = 1 2.87277e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5012 | 0.5012 | 0.5012 | 0.0 | 83.23 Neigh | 0.019277 | 0.019277 | 0.019277 | 0.0 | 3.20 Comm | 0.019837 | 0.019837 | 0.019837 | 0.0 | 3.29 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.15 Other | | 0.06082 | | | 10.10 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1331892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331892 -389.45636 -389.45636 -97.453232 -49.533437 -51.929913 -190.89635 -389.45636 0 1331900 -389.45732 -389.45732 -67.987915 -107.12193 -115.80879 18.96697 -389.45732 0 1332000 -389.45753 -389.45753 0.91885667 3.491343 -3.6202476 2.8854747 -389.45753 0 1332100 -389.45754 -389.45754 0.4303747 0.90021934 0.459325 -0.068420258 -389.45754 0 1332200 -389.45754 -389.45754 0.31295402 0.4964491 0.49627751 -0.053864553 -389.45754 0 1332300 -389.45754 -389.45754 0.18330944 -0.30156876 0.31282348 0.53867359 -389.45754 0 1332400 -389.45754 -389.45754 0.040245615 0.015516921 0.043261151 0.061958774 -389.45754 0 1332500 -389.45754 -389.45754 0.0001304619 0.00015199666 0.00013051283 0.00010887621 -389.45754 0 1332600 -389.45754 -389.45754 -1.9022036e-06 4.8612566e-05 2.600804e-05 -8.0327217e-05 -389.45754 0 1332700 -389.45754 -389.45754 -4.1721908e-07 -2.5594843e-07 -9.3414111e-08 -9.022947e-07 -389.45754 0 1332800 -389.45754 -389.45754 -7.0032911e-10 3.836668e-09 5.7455299e-10 -6.5122084e-09 -389.45754 0 1332806 -389.45754 -389.45754 -3.4710848e-09 -6.4727009e-09 -5.5556487e-09 1.6150953e-09 -389.45754 0 Loop time of 0.579126 on 1 procs for 914 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456362616 -389.457536185 -389.457536185 Force two-norm initial, final = 0.272127 1.24237e-11 Force max component initial, final = 0.226684 7.68456e-12 Final line search alpha, max atom move = 1 7.68456e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48147 | 0.48147 | 0.48147 | 0.0 | 83.14 Neigh | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.11 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 3.35 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.04 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.15 Other | | 0.05919 | | | 10.22 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: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1332806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332806 -389.46949 -389.46949 12.380092 54.521173 3.977941 -21.358838 -389.46949 0 1332900 -389.46951 -389.46951 -0.27964595 0.49468037 1.1354276 -2.4690458 -389.46951 0 1333000 -389.46951 -389.46951 -0.0017878872 -0.14330445 0.46009053 -0.32214974 -389.46951 0 1333100 -389.46951 -389.46951 -0.1179357 -0.15362433 -0.13584216 -0.064340612 -389.46951 0 1333200 -389.46951 -389.46951 -0.00019492349 0.00027701481 -0.0011228957 0.0002611104 -389.46951 0 1333217 -389.46951 -389.46951 0.00019192213 -0.0015643999 0.00106369 0.0010764763 -389.46951 0 Loop time of 0.27003 on 1 procs for 411 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 = -389.46948568 -389.469507875 -389.469507875 Force two-norm initial, final = 0.0715891 5.52554e-06 Force max component initial, final = 0.0647326 1.85728e-06 Final line search alpha, max atom move = 1 1.85728e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22738 | 0.22738 | 0.22738 | 0.0 | 84.21 Neigh | 0.0044549 | 0.0044549 | 0.0044549 | 0.0 | 1.65 Comm | 0.0090952 | 0.0090952 | 0.0090952 | 0.0 | 3.37 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.16 Other | | 0.0286 | | | 10.59 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: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 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 : 1333217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333217 -389.44646 -389.44646 18.797445 62.646704 -31.035537 24.781168 -389.44646 0 1333300 -389.44699 -389.44699 0.0011133408 0.053784792 -0.067196752 0.016751983 -389.44699 0 1333400 -389.44699 -389.44699 1.2239038e-05 -0.00087004894 -0.00078675939 0.0016935254 -389.44699 0 1333500 -389.44699 -389.44699 -0.00060969478 -0.00059721507 -0.00044311337 -0.0007887559 -389.44699 0 1333600 -389.44699 -389.44699 -0.00021761719 -0.00026211384 -0.0001962809 -0.00019445684 -389.44699 0 1333617 -389.44699 -389.44699 8.9918576e-06 3.4129216e-05 -1.4816271e-05 7.6626276e-06 -389.44699 0 Loop time of 0.244434 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446462794 -389.446993367 -389.446993367 Force two-norm initial, final = 0.132372 5.31861e-08 Force max component initial, final = 0.0743806 4.05204e-08 Final line search alpha, max atom move = 1 4.05204e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20703 | 0.20703 | 0.20703 | 0.0 | 84.70 Neigh | 0.0041132 | 0.0041132 | 0.0041132 | 0.0 | 1.68 Comm | 0.0079634 | 0.0079634 | 0.0079634 | 0.0 | 3.26 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.15 Other | | 0.02489 | | | 10.18 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1333617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333617 -389.39336 -389.39336 125.84801 88.040076 6.9838307 282.52011 -389.39336 0 1333700 -389.39533 -389.39533 -1.3486016 -4.008546 -0.026996382 -0.01026249 -389.39533 0 1333800 -389.39534 -389.39534 -0.031730102 -0.059188494 0.0085362946 -0.044538108 -389.39534 0 1333900 -389.39534 -389.39534 -0.035761296 -0.038851039 -0.031131466 -0.037301382 -389.39534 0 1334000 -389.39534 -389.39534 -0.0031179392 -0.017491841 -0.0037586087 0.011896632 -389.39534 0 1334100 -389.39534 -389.39534 0.006632581 0.0058465835 0.0055615333 0.0084896263 -389.39534 0 1334200 -389.39534 -389.39534 -7.2652806e-05 -0.0012228416 -0.00011673678 0.00112162 -389.39534 0 1334300 -389.39534 -389.39534 -2.44801e-05 2.4518192e-05 5.9168721e-05 -0.00015712721 -389.39534 0 1334400 -389.39534 -389.39534 9.9648728e-09 2.4985747e-08 1.1695499e-07 -1.1204612e-07 -389.39534 0 1334469 -389.39534 -389.39534 -8.7095926e-09 -8.0673248e-09 -3.1083685e-09 -1.4953084e-08 -389.39534 0 Loop time of 0.569799 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393364127 -389.395337295 -389.395337295 Force two-norm initial, final = 0.393539 7.20782e-11 Force max component initial, final = 0.335444 1.77533e-11 Final line search alpha, max atom move = 1 1.77533e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46939 | 0.46939 | 0.46939 | 0.0 | 82.38 Neigh | 0.020556 | 0.020556 | 0.020556 | 0.0 | 3.61 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 3.39 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.15 Other | | 0.05949 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 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 : 1334469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334469 -389.31836 -389.31836 176.51816 52.912073 46.778663 429.86376 -389.31836 0 1334500 -389.32143 -389.32143 51.917338 77.426966 35.829667 42.49538 -389.32143 0 1334600 -389.32156 -389.32156 0.97377031 0.91528556 0.48580071 1.5202246 -389.32156 0 1334700 -389.32157 -389.32157 0.051272874 0.049176815 -0.26678073 0.37142254 -389.32157 0 1334800 -389.32157 -389.32157 0.0033107846 -0.038104452 -0.0058852268 0.053922033 -389.32157 0 1334900 -389.32157 -389.32157 5.5132975e-06 -4.6411686e-05 -3.5383086e-05 9.8334664e-05 -389.32157 0 1334939 -389.32157 -389.32157 9.7840416e-06 9.0405394e-06 -1.277582e-05 3.3087405e-05 -389.32157 0 Loop time of 0.319013 on 1 procs for 470 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 = -389.318357975 -389.321566184 -389.321566184 Force two-norm initial, final = 0.561813 1.33243e-07 Force max component initial, final = 0.510473 3.9288e-08 Final line search alpha, max atom move = 1 3.9288e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25416 | 0.25416 | 0.25416 | 0.0 | 79.67 Neigh | 0.021746 | 0.021746 | 0.021746 | 0.0 | 6.82 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.47 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.14 Other | | 0.03151 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1334939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334939 -389.23001 -389.23001 213.56626 34.658835 75.490603 530.54935 -389.23001 0 1335000 -389.23411 -389.23411 -1.7364586 -16.266431 1.5422561 9.5147991 -389.23411 0 1335100 -389.23418 -389.23418 4.8496514 6.506645 5.6000679 2.4422413 -389.23418 0 1335200 -389.23418 -389.23418 -0.18744117 -0.17932513 -0.18285135 -0.20014702 -389.23418 0 1335300 -389.23418 -389.23418 0.5367633 0.30451487 1.0741125 0.2316625 -389.23418 0 1335400 -389.23418 -389.23418 0.029439025 0.043862598 0.025509724 0.018944753 -389.23418 0 1335500 -389.23418 -389.23418 0.020711143 0.032245078 0.0169887 0.012899651 -389.23418 0 1335600 -389.23418 -389.23418 0.0097770812 0.0058706663 0.011421551 0.012039027 -389.23418 0 1335700 -389.23418 -389.23418 2.4147084e-05 5.5037421e-06 -8.671507e-05 0.00015365258 -389.23418 0 1335744 -389.23418 -389.23418 2.5374819e-06 2.9140793e-06 2.4032303e-06 2.2951362e-06 -389.23418 0 Loop time of 0.522489 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230008155 -389.234176869 -389.234176869 Force two-norm initial, final = 0.682631 2.6796e-08 Force max component initial, final = 0.63019 5.66276e-09 Final line search alpha, max atom move = 1 5.66276e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42975 | 0.42975 | 0.42975 | 0.0 | 82.25 Neigh | 0.019999 | 0.019999 | 0.019999 | 0.0 | 3.83 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 3.41 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.15 Other | | 0.05397 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 1335744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335744 -389.13753 -389.13753 244.45368 55.8765 94.157716 583.32682 -389.13753 0 1335800 -389.14201 -389.14201 1.7068267 5.8343013 0.00081661799 -0.71463786 -389.14201 0 1335900 -389.14216 -389.14216 1.2546024 -0.77392841 4.4254938 0.11224168 -389.14216 0 1336000 -389.14216 -389.14216 -0.29576922 -0.22477167 -0.19755386 -0.46498213 -389.14216 0 1336100 -389.14216 -389.14216 -0.34469692 -0.41637898 -0.2882281 -0.32948368 -389.14216 0 1336200 -389.14216 -389.14216 -0.072185741 -0.018082695 -0.12091399 -0.077560535 -389.14216 0 1336220 -389.14216 -389.14216 -0.0046786412 -0.00053866436 -0.0080971754 -0.0054000839 -389.14216 0 Loop time of 0.314521 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 = -389.137532941 -389.142162926 -389.142162926 Force two-norm initial, final = 0.747954 2.24677e-05 Force max component initial, final = 0.693091 9.6245e-06 Final line search alpha, max atom move = 1 9.6245e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24156 | 0.24156 | 0.24156 | 0.0 | 76.80 Neigh | 0.031902 | 0.031902 | 0.031902 | 0.0 | 10.14 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 3.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.13 Other | | 0.02918 | | | 9.28 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: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 105 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 : 1336220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336220 -389.04958 -389.04958 293.78866 142.61575 126.35552 612.39472 -389.04958 0 1336300 -389.05441 -389.05441 35.055877 62.834162 11.27756 31.05591 -389.05441 0 1336400 -389.05456 -389.05456 0.27779251 0.89491347 0.5049343 -0.56647023 -389.05456 0 1336500 -389.05457 -389.05457 0.26166646 0.35237172 0.22625471 0.20637295 -389.05457 0 1336600 -389.05457 -389.05457 -0.00061897355 0.0058685589 -4.9283041e-05 -0.0076761965 -389.05457 0 1336700 -389.05457 -389.05457 2.9541496e-05 3.3152122e-05 0.00050541738 -0.00044994501 -389.05457 0 1336780 -389.05457 -389.05457 -6.4155261e-07 -5.4418926e-07 2.0345495e-06 -3.4150181e-06 -389.05457 0 Loop time of 0.36995 on 1 procs for 560 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049581164 -389.054567078 -389.054567078 Force two-norm initial, final = 0.800752 3.72203e-08 Force max component initial, final = 0.727897 1.10777e-08 Final line search alpha, max atom move = 1 1.10777e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29582 | 0.29582 | 0.29582 | 0.0 | 79.96 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 6.44 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 3.51 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.13 Other | | 0.03675 | | | 9.93 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1336780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336780 -388.97538 -388.97538 309.15786 207.66772 129.50014 590.30573 -388.97538 0 1336800 -388.97948 -388.97948 -132.04336 -216.78077 -135.30926 -44.040045 -388.97948 0 1336900 -388.98011 -388.98011 -4.1877315 -11.028136 -7.2374415 5.7023829 -388.98011 0 1337000 -388.98013 -388.98013 -1.528507 -1.6585555 -2.1683519 -0.75861354 -388.98013 0 1337100 -388.98013 -388.98013 -0.97697716 -0.37378297 -1.3859616 -1.1711869 -388.98013 0 1337200 -388.98013 -388.98013 0.030350521 0.045773804 0.0075691667 0.037708592 -388.98013 0 1337300 -388.98013 -388.98013 -0.0062296289 -0.014517299 -0.0056828608 0.001511273 -388.98013 0 1337400 -388.98013 -388.98013 -1.7908265e-05 8.8939648e-05 -3.3554024e-05 -0.00010911042 -388.98013 0 1337500 -388.98013 -388.98013 -4.6745317e-06 3.7292135e-06 -1.1491771e-05 -6.2610377e-06 -388.98013 0 1337600 -388.98013 -388.98013 5.4771688e-08 1.2258747e-07 8.3773152e-08 -4.2045555e-08 -388.98013 0 1337700 -388.98013 -388.98013 1.8056268e-09 6.2248612e-09 -4.6189071e-09 3.8109264e-09 -388.98013 0 1337742 -388.98013 -388.98013 -3.692099e-09 -6.7351028e-09 -3.1180874e-09 -1.2231067e-09 -388.98013 0 Loop time of 0.660294 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975376493 -388.980130572 -388.980130572 Force two-norm initial, final = 0.791452 9.00527e-12 Force max component initial, final = 0.701979 8.0129e-12 Final line search alpha, max atom move = 1 8.0129e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53184 | 0.53184 | 0.53184 | 0.0 | 80.55 Neigh | 0.037434 | 0.037434 | 0.037434 | 0.0 | 5.67 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 3.47 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.15 Other | | 0.06694 | | | 10.14 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 110 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 : 1337742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337742 -388.91798 -388.91798 201.31702 49.057176 83.988268 470.90562 -388.91798 0 1337800 -388.92088 -388.92088 -47.857441 -69.981603 -27.037544 -46.553176 -388.92088 0 1337900 -388.92106 -388.92106 0.19854305 -1.1379308 0.57591971 1.1576402 -388.92106 0 1338000 -388.92106 -388.92106 -2.1719903 -1.4084829 -2.8254833 -2.2820047 -388.92106 0 1338100 -388.92106 -388.92106 0.062674278 1.4263027 -1.1870294 -0.051250416 -388.92106 0 1338200 -388.92106 -388.92106 -0.044086358 0.032115625 0.12786638 -0.29224108 -388.92106 0 1338300 -388.92106 -388.92106 0.05450834 0.026422255 0.087546472 0.049556293 -388.92106 0 1338400 -388.92106 -388.92106 -0.012010138 -0.043137071 0.027112511 -0.020005855 -388.92106 0 1338500 -388.92106 -388.92106 0.0055243692 0.057162634 0.02983517 -0.070424696 -388.92106 0 1338600 -388.92106 -388.92106 0.0019122131 0.0026375349 0.0033136543 -0.00021454987 -388.92106 0 1338700 -388.92106 -388.92106 -9.3899802e-06 -8.8515053e-06 -1.0627018e-05 -8.6914176e-06 -388.92106 0 1338761 -388.92106 -388.92106 8.8894457e-07 1.0734144e-06 9.5552699e-07 6.3789231e-07 -388.92106 0 Loop time of 0.662253 on 1 procs for 1019 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917978306 -388.921062398 -388.921062398 Force two-norm initial, final = 0.59568 2.00732e-09 Force max component initial, final = 0.560308 1.27783e-09 Final line search alpha, max atom move = 1 1.27783e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53498 | 0.53498 | 0.53498 | 0.0 | 80.78 Neigh | 0.037066 | 0.037066 | 0.037066 | 0.0 | 5.60 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 3.47 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.13 Other | | 0.06617 | | | 9.99 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1338761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338761 -388.8721 -388.8721 152.83954 25.944368 53.012248 379.562 -388.8721 0 1338800 -388.87402 -388.87402 9.8547052 21.715937 -7.2091269 15.057305 -388.87402 0 1338900 -388.87429 -388.87429 0.0055498199 -0.20526913 0.14235858 0.079560007 -388.87429 0 1339000 -388.87429 -388.87429 -0.716077 0.17946006 -1.0640023 -1.2636888 -388.87429 0 1339100 -388.87429 -388.87429 0.12412079 0.13061006 0.13745402 0.10429828 -388.87429 0 1339200 -388.87429 -388.87429 0.00050408994 0.0045815053 0.00070135718 -0.0037705927 -388.87429 0 1339300 -388.87429 -388.87429 2.2006117e-06 2.3268268e-07 2.7142138e-06 3.6549386e-06 -388.87429 0 1339400 -388.87429 -388.87429 3.5090003e-08 3.6565423e-07 -4.1167218e-07 1.5128796e-07 -388.87429 0 1339443 -388.87429 -388.87429 -2.7038231e-08 -2.3792386e-07 1.8607127e-07 -2.9262107e-08 -388.87429 0 Loop time of 0.439715 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 = -388.872100073 -388.874290671 -388.874290671 Force two-norm initial, final = 0.474094 3.63299e-10 Force max component initial, final = 0.451814 2.83344e-10 Final line search alpha, max atom move = 1 2.83344e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36649 | 0.36649 | 0.36649 | 0.0 | 83.35 Neigh | 0.012697 | 0.012697 | 0.012697 | 0.0 | 2.89 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 3.32 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.15 Other | | 0.04518 | | | 10.28 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 1339443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339443 -388.84186 -388.84186 192.02998 165.5849 50.303658 360.20138 -388.84186 0 1339500 -388.84342 -388.84342 11.177139 37.870995 -8.5202268 4.1806485 -388.84342 0 1339600 -388.84359 -388.84359 -1.1432748 -2.9678264 0.076116923 -0.53811483 -388.84359 0 1339700 -388.84359 -388.84359 -0.44610815 -0.66481171 -0.07723883 -0.59627392 -388.84359 0 1339800 -388.84359 -388.84359 -0.045686226 -0.058724413 -0.020221271 -0.058112994 -388.84359 0 1339900 -388.84359 -388.84359 0.014634971 0.034324393 -0.044552892 0.054133411 -388.84359 0 1340000 -388.84359 -388.84359 0.0015301915 0.0030735686 0.001238271 0.00027873501 -388.84359 0 1340100 -388.84359 -388.84359 2.7186833e-05 2.558336e-06 7.0701551e-05 8.300613e-06 -388.84359 0 1340200 -388.84359 -388.84359 2.3509935e-06 1.2908384e-06 4.9785518e-06 7.835904e-07 -388.84359 0 1340300 -388.84359 -388.84359 4.7022651e-08 9.0684563e-08 3.3584848e-08 1.679854e-08 -388.84359 0 1340365 -388.84359 -388.84359 1.6808574e-09 1.2682504e-08 2.1926113e-09 -9.8325432e-09 -388.84359 0 Loop time of 0.610349 on 1 procs for 922 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.841861531 -388.84358784 -388.84358784 Force two-norm initial, final = 0.487422 2.3233e-11 Force max component initial, final = 0.428942 1.51065e-11 Final line search alpha, max atom move = 1 1.51065e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50015 | 0.50015 | 0.50015 | 0.0 | 81.95 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 4.18 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 3.40 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.15 Other | | 0.06283 | | | 10.29 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: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340365 -388.82946 -388.82946 122.75118 241.57209 9.6629751 117.01847 -388.82946 0 1340400 -388.82988 -388.82988 0.38499691 -1.6582656 1.6580872 1.1551692 -388.82988 0 1340500 -388.8299 -388.8299 0.43748713 -0.48527163 1.3606467 0.43708631 -388.8299 0 1340600 -388.8299 -388.8299 -0.045604168 -0.33367137 -0.048936606 0.24579547 -388.8299 0 1340700 -388.8299 -388.8299 -0.0070164848 0.082178837 -0.38280595 0.27957766 -388.8299 0 1340800 -388.8299 -388.8299 0.19289244 0.21232917 0.17087639 0.19547175 -388.8299 0 1340900 -388.8299 -388.8299 0.048261081 0.041142121 0.052114481 0.051526641 -388.8299 0 1341000 -388.8299 -388.8299 0.0051714292 0.0050614883 0.0094761073 0.00097669194 -388.8299 0 1341025 -388.8299 -388.8299 -0.0027944484 -0.0031154568 -0.0015082076 -0.0037596807 -388.8299 0 Loop time of 0.436957 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829462235 -388.829895706 -388.829895706 Force two-norm initial, final = 0.325989 1.52041e-05 Force max component initial, final = 0.287787 4.47955e-06 Final line search alpha, max atom move = 1 4.47955e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36762 | 0.36762 | 0.36762 | 0.0 | 84.13 Neigh | 0.0064971 | 0.0064971 | 0.0064971 | 0.0 | 1.49 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 3.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.17 Other | | 0.04741 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1341025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341025 -388.82809 -388.82809 -24.511139 2.0036022 -17.095555 -58.441465 -388.82809 0 1341100 -388.82811 -388.82811 1.3732494 1.5062447 1.9934589 0.6200447 -388.82811 0 1341200 -388.82811 -388.82811 0.31113486 0.21638776 0.56607446 0.15094236 -388.82811 0 1341300 -388.82811 -388.82811 0.14848532 0.10002868 0.1275933 0.21783397 -388.82811 0 1341400 -388.82811 -388.82811 -0.59454266 -0.54385635 -0.64654773 -0.59322391 -388.82811 0 1341500 -388.82811 -388.82811 0.005226614 0.004892682 0.0058506894 0.0049364707 -388.82811 0 1341600 -388.82811 -388.82811 7.4930515e-08 1.1678873e-06 -1.1952639e-07 -8.2356939e-07 -388.82811 0 1341677 -388.82811 -388.82811 -2.2086033e-08 -3.0248059e-07 1.2256402e-07 1.1365847e-07 -388.82811 0 Loop time of 0.408246 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828094099 -388.82811327 -388.82811327 Force two-norm initial, final = 0.0728664 4.18312e-10 Force max component initial, final = 0.0696366 3.604e-10 Final line search alpha, max atom move = 1 3.604e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34623 | 0.34623 | 0.34623 | 0.0 | 84.81 Neigh | 0.0040457 | 0.0040457 | 0.0040457 | 0.0 | 0.99 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 3.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.15 Other | | 0.04373 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1341677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341677 -388.8367 -388.8367 -133.0039 -156.5481 -42.175131 -200.28846 -388.8367 0 1341700 -388.83712 -388.83712 9.8104464 12.652385 7.0243196 9.7546341 -388.83712 0 1341800 -388.8372 -388.8372 -0.072683975 2.2434634 -3.7380365 1.2765212 -388.8372 0 1341900 -388.8372 -388.8372 -0.030337295 0.024135231 -0.026414999 -0.088732118 -388.8372 0 1342000 -388.8372 -388.8372 -0.25596843 -0.29117493 -0.20708778 -0.26964258 -388.8372 0 1342100 -388.8372 -388.8372 -0.010761389 0.0038567877 -0.04274928 0.0066083258 -388.8372 0 1342200 -388.8372 -388.8372 -0.011840836 -0.016083467 -0.010665916 -0.0087731255 -388.8372 0 1342300 -388.8372 -388.8372 -0.00059550301 -0.0067857709 -0.0025297886 0.0075290504 -388.8372 0 1342386 -388.8372 -388.8372 -0.0024154003 -0.0026839748 -0.0027929347 -0.0017692913 -388.8372 0 Loop time of 0.438033 on 1 procs for 709 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836701434 -388.837203936 -388.837203936 Force two-norm initial, final = 0.311652 5.0852e-06 Force max component initial, final = 0.238646 3.32667e-06 Final line search alpha, max atom move = 1 3.32667e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36079 | 0.36079 | 0.36079 | 0.0 | 82.37 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 3.59 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 3.45 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.15 Other | | 0.0456 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1342386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342386 -388.86197 -388.86197 -180.82751 -206.61806 -56.072048 -279.79243 -388.86197 0 1342400 -388.86285 -388.86285 -11.291047 -35.561039 -18.26333 19.951229 -388.86285 0 1342500 -388.86309 -388.86309 0.76092567 2.4378477 -2.7285296 2.5734589 -388.86309 0 1342600 -388.8631 -388.8631 -1.6550726 -1.6064421 -2.7206794 -0.63809639 -388.8631 0 1342700 -388.8631 -388.8631 -0.069130827 -0.10244907 -0.094280989 -0.010662427 -388.8631 0 1342800 -388.8631 -388.8631 0.0016806879 0.0024198479 -0.013078865 0.015701081 -388.8631 0 1342900 -388.8631 -388.8631 -0.00024200026 -0.0012329129 -0.0041476639 0.004654576 -388.8631 0 1342922 -388.8631 -388.8631 -0.0017684215 -0.0015034396 -0.0020466841 -0.0017551406 -388.8631 0 Loop time of 0.335986 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861966425 -388.863097371 -388.863097371 Force two-norm initial, final = 0.429874 3.68773e-06 Force max component initial, final = 0.333295 2.437e-06 Final line search alpha, max atom move = 1 2.437e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27709 | 0.27709 | 0.27709 | 0.0 | 82.47 Neigh | 0.012419 | 0.012419 | 0.012419 | 0.0 | 3.70 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 3.40 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.15 Other | | 0.03444 | | | 10.25 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1342922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342922 -388.90192 -388.90192 -135.2202 -69.500435 -56.096837 -280.06332 -388.90192 0 1343000 -388.90312 -388.90312 0.80050152 -3.7419028 5.5261507 0.6172567 -388.90312 0 1343100 -388.90313 -388.90313 -1.0853396 -2.7529501 -0.78343358 0.28036495 -388.90313 0 1343200 -388.90313 -388.90313 -0.43689174 -0.26117967 -0.25438656 -0.79510898 -388.90313 0 1343300 -388.90313 -388.90313 0.08007005 0.067117444 0.097416563 0.075676143 -388.90313 0 1343400 -388.90313 -388.90313 0.022188034 0.066810612 -0.0048831547 0.0046366454 -388.90313 0 1343500 -388.90313 -388.90313 0.043657259 0.063478698 0.029956058 0.03753702 -388.90313 0 1343600 -388.90313 -388.90313 0.001657238 0.001977788 0.0014914275 0.0015024985 -388.90313 0 1343700 -388.90313 -388.90313 -8.2573592e-06 0.0001706457 0.00013188179 -0.00032729957 -388.90313 0 1343800 -388.90313 -388.90313 3.2853717e-08 -1.6299924e-08 2.8806136e-08 8.6054939e-08 -388.90313 0 1343900 -388.90313 -388.90313 6.6075062e-09 3.9871797e-09 6.6158865e-09 9.2194525e-09 -388.90313 0 1343945 -388.90313 -388.90313 1.1842299e-09 2.3947469e-09 3.86005e-09 -2.7021073e-09 -388.90313 0 Loop time of 0.652947 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901924212 -388.903126871 -388.903126871 Force two-norm initial, final = 0.365813 9.48607e-12 Force max component initial, final = 0.333517 4.59546e-12 Final line search alpha, max atom move = 1 4.59546e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54464 | 0.54464 | 0.54464 | 0.0 | 83.41 Neigh | 0.016674 | 0.016674 | 0.016674 | 0.0 | 2.55 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 3.33 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.15 Other | | 0.06871 | | | 10.52 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1343945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343945 -388.95133 -388.95133 -132.49087 -13.463765 -69.092429 -314.9164 -388.95133 0 1344000 -388.9529 -388.9529 8.9999406 18.033324 3.8041057 5.162392 -388.9529 0 1344100 -388.95293 -388.95293 -0.22134093 -1.0366749 -0.33036369 0.70301575 -388.95293 0 1344200 -388.95294 -388.95294 -0.010074121 -0.025739001 -0.049880742 0.045397379 -388.95294 0 1344261 -388.95294 -388.95294 -0.056932943 -0.064036424 -0.062899756 -0.043862649 -388.95294 0 Loop time of 0.200168 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951332366 -388.952935207 -388.952935207 Force two-norm initial, final = 0.404759 0.000142467 Force max component initial, final = 0.374938 7.62213e-05 Final line search alpha, max atom move = 1 7.62213e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15862 | 0.15862 | 0.15862 | 0.0 | 79.24 Neigh | 0.014422 | 0.014422 | 0.014422 | 0.0 | 7.20 Comm | 0.007134 | 0.007134 | 0.007134 | 0.0 | 3.56 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.15 Other | | 0.01966 | | | 9.82 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 1344261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344261 -389.00988 -389.00988 -257.00144 -215.93145 -126.23281 -428.84005 -389.00988 0 1344300 -389.01276 -389.01276 -9.0047576 -5.6716152 -12.539648 -8.8030093 -389.01276 0 1344400 -389.01287 -389.01287 -2.2727054 -1.2232315 -3.9267381 -1.6681465 -389.01287 0 1344500 -389.01287 -389.01287 -0.83023066 -0.5403658 -1.3452874 -0.60503876 -389.01287 0 1344600 -389.01287 -389.01287 -1.0995946 -1.3397968 -0.67570136 -1.2832856 -389.01287 0 1344700 -389.01288 -389.01288 -0.13055564 0.0047061634 -0.24765549 -0.14871758 -389.01288 0 1344800 -389.01288 -389.01288 -0.034016776 -0.026114465 -0.03862937 -0.037306494 -389.01288 0 1344900 -389.01288 -389.01288 -6.5667008e-06 -3.2187627e-05 6.6424277e-06 5.8450971e-06 -389.01288 0 1344954 -389.01288 -389.01288 -1.9425472e-05 -3.2176398e-05 -1.2906011e-05 -1.3194006e-05 -389.01288 0 Loop time of 0.453206 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 = -389.009881912 -389.012876243 -389.012876243 Force two-norm initial, final = 0.616191 4.67262e-08 Force max component initial, final = 0.510463 3.82917e-08 Final line search alpha, max atom move = 1 3.82917e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37019 | 0.37019 | 0.37019 | 0.0 | 81.68 Neigh | 0.019722 | 0.019722 | 0.019722 | 0.0 | 4.35 Comm | 0.015722 | 0.015722 | 0.015722 | 0.0 | 3.47 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.14 Other | | 0.04678 | | | 10.32 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344954 -389.08108 -389.08108 -270.73359 -208.78811 -135.65526 -467.75741 -389.08108 0 1345000 -389.08458 -389.08458 3.5449607 11.20869 -10.301147 9.7273392 -389.08458 0 1345100 -389.08472 -389.08472 1.4675785 0.32314581 2.1269141 1.9526756 -389.08472 0 1345200 -389.08472 -389.08472 -0.074808329 -0.41788536 0.055351484 0.13810889 -389.08472 0 1345300 -389.08472 -389.08472 -0.090265187 -0.086835805 -0.095355192 -0.088604564 -389.08472 0 1345328 -389.08472 -389.08472 0.015004444 0.01396595 0.016366036 0.014681346 -389.08472 0 Loop time of 0.266289 on 1 procs for 374 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081075391 -389.084720804 -389.084720804 Force two-norm initial, final = 0.660986 3.12045e-05 Force max component initial, final = 0.556569 1.94648e-05 Final line search alpha, max atom move = 1 1.94648e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20434 | 0.20434 | 0.20434 | 0.0 | 76.73 Neigh | 0.025725 | 0.025725 | 0.025725 | 0.0 | 9.66 Comm | 0.0096984 | 0.0096984 | 0.0096984 | 0.0 | 3.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.14 Other | | 0.02608 | | | 9.79 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: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1345328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345328 -389.15998 -389.15998 -322.64241 -175.34773 -119.64048 -672.93901 -389.15998 0 1345400 -389.16578 -389.16578 4.3400363 3.3124434 5.6705728 4.0370928 -389.16578 0 1345500 -389.16596 -389.16596 0.17193696 2.2440984 -2.1482873 0.41999981 -389.16596 0 1345600 -389.16597 -389.16597 -0.22671709 -0.36843934 -0.07169988 -0.24001206 -389.16597 0 1345700 -389.16597 -389.16597 -0.034753741 -0.15823054 0.010903815 0.043065503 -389.16597 0 1345800 -389.16597 -389.16597 -0.0012493142 -0.0042288002 -0.00088851362 0.0013693713 -389.16597 0 1345900 -389.16597 -389.16597 -0.0010451561 0.0015039145 0.00045977333 -0.0050991562 -389.16597 0 1346000 -389.16597 -389.16597 -0.00010313838 -5.4142773e-05 -0.00017298556 -8.2286811e-05 -389.16597 0 1346100 -389.16597 -389.16597 -3.5666275e-06 -3.1790936e-06 -4.047698e-06 -3.4730908e-06 -389.16597 0 1346197 -389.16597 -389.16597 1.2632488e-08 1.283061e-08 4.2948347e-09 2.0772019e-08 -389.16597 0 Loop time of 0.545352 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15997775 -389.165966963 -389.165966963 Force two-norm initial, final = 0.867782 3.25815e-11 Force max component initial, final = 0.800388 2.47096e-11 Final line search alpha, max atom move = 1 2.47096e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44286 | 0.44286 | 0.44286 | 0.0 | 81.21 Neigh | 0.027422 | 0.027422 | 0.027422 | 0.0 | 5.03 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 3.47 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.15 Other | | 0.0552 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1346197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346197 -389.24756 -389.24756 -288.47803 -102.01361 -93.428041 -669.99243 -389.24756 0 1346200 -389.24802 -389.24802 223.30646 105.56899 98.977286 465.3731 -389.24802 0 1346300 -389.25307 -389.25307 -2.3465403 0.51005736 0.06299504 -7.6126732 -389.25307 0 1346400 -389.25312 -389.25312 -0.43651777 -0.33407135 -0.42689479 -0.54858716 -389.25312 0 1346500 -389.25312 -389.25312 -0.3392245 -0.41861589 -0.31478929 -0.28426833 -389.25312 0 1346600 -389.25312 -389.25312 0.017334724 -0.14505359 0.23143456 -0.034376794 -389.25312 0 1346700 -389.25312 -389.25312 0.00040017998 0.00016530603 0.00059251417 0.00044271975 -389.25312 0 1346718 -389.25312 -389.25312 0.00056461198 0.0032747252 -0.0022854661 0.00070457688 -389.25312 0 Loop time of 0.348917 on 1 procs for 521 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 = -389.247560747 -389.253117218 -389.253117218 Force two-norm initial, final = 0.843984 4.88656e-06 Force max component initial, final = 0.796428 3.89052e-06 Final line search alpha, max atom move = 1 3.89052e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27108 | 0.27108 | 0.27108 | 0.0 | 77.69 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 8.46 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 3.65 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.14 Other | | 0.03496 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 Neighbor list builds = 90 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 : 1346718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346718 -389.33102 -389.33102 -221.3134 -60.568077 -66.641983 -536.73015 -389.33102 0 1346800 -389.33492 -389.33492 3.1197409 -0.87092448 7.2646014 2.9655458 -389.33492 0 1346900 -389.335 -389.335 -1.1953124 -2.9239595 -3.3582501 2.6962725 -389.335 0 1347000 -389.335 -389.335 -2.1426096 -3.7418807 -1.2656927 -1.4202553 -389.335 0 1347100 -389.33501 -389.33501 0.67395032 2.2226234 0.62217703 -0.82294946 -389.33501 0 1347200 -389.33501 -389.33501 0.0081767919 0.007765243 0.012898055 0.0038670775 -389.33501 0 1347300 -389.33501 -389.33501 0.011532482 0.0017499554 0.013142131 0.01970536 -389.33501 0 1347400 -389.33501 -389.33501 5.9231042e-05 0.00033967703 -4.4973509e-05 -0.00011701039 -389.33501 0 1347500 -389.33501 -389.33501 -5.1501354e-06 -5.2320809e-06 -5.2649224e-06 -4.9534029e-06 -389.33501 0 1347600 -389.33501 -389.33501 -8.2122186e-09 -1.518271e-08 -5.9564889e-09 -3.4974565e-09 -389.33501 0 1347685 -389.33501 -389.33501 -2.3826926e-09 -2.0195405e-09 -8.0732959e-10 -4.3212077e-09 -389.33501 0 Loop time of 0.623414 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331018548 -389.33500786 -389.33500786 Force two-norm initial, final = 0.678919 6.46005e-12 Force max component initial, final = 0.637724 5.1352e-12 Final line search alpha, max atom move = 1 5.1352e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50548 | 0.50548 | 0.50548 | 0.0 | 81.08 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 4.80 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 3.49 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.14 Other | | 0.06517 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1347685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347685 -389.39855 -389.39855 -152.84499 -62.107078 -28.598332 -367.82955 -389.39855 0 1347700 -389.40076 -389.40076 -110.36767 -122.00458 -134.75551 -74.342923 -389.40076 0 1347800 -389.40101 -389.40101 0.94284262 0.35374549 3.3071108 -0.83232838 -389.40101 0 1347900 -389.40102 -389.40102 1.1394439 2.0152998 -0.21495353 1.6179854 -389.40102 0 1348000 -389.40102 -389.40102 1.314127 2.6012779 -0.49287068 1.8339738 -389.40102 0 1348100 -389.40102 -389.40102 -0.023876203 -0.064852202 0.018206532 -0.024982939 -389.40102 0 1348198 -389.40102 -389.40102 -0.011744052 -0.0095618097 -0.021628579 -0.0040417673 -389.40102 0 Loop time of 0.323522 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398550045 -389.401018846 -389.401018846 Force two-norm initial, final = 0.47639 4.28007e-05 Force max component initial, final = 0.436899 2.56832e-05 Final line search alpha, max atom move = 1 2.56832e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25982 | 0.25982 | 0.25982 | 0.0 | 80.31 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 5.84 Comm | 0.011366 | 0.011366 | 0.011366 | 0.0 | 3.51 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.15 Other | | 0.03291 | | | 10.17 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: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 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 : 1348198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348198 -389.44197 -389.44197 -63.143086 -27.586522 4.2033581 -166.04609 -389.44197 0 1348200 -389.44202 -389.44202 -40.124578 -66.030834 -87.715069 33.372169 -389.44202 0 1348300 -389.44292 -389.44292 -0.21010188 0.61059252 -0.77141405 -0.4694841 -389.44292 0 1348400 -389.44292 -389.44292 -0.034905956 -0.020318684 -0.062061435 -0.02233775 -389.44292 0 1348495 -389.44292 -389.44292 0.0018961399 0.0020728451 0.0015588922 0.0020566825 -389.44292 0 Loop time of 0.201273 on 1 procs for 297 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 = -389.441972257 -389.442920425 -389.442920425 Force two-norm initial, final = 0.229026 4.77589e-06 Force max component initial, final = 0.197181 2.46115e-06 Final line search alpha, max atom move = 1 2.46115e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15714 | 0.15714 | 0.15714 | 0.0 | 78.08 Neigh | 0.016206 | 0.016206 | 0.016206 | 0.0 | 8.05 Comm | 0.0074563 | 0.0074563 | 0.0074563 | 0.0 | 3.70 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.13 Other | | 0.02016 | | | 10.01 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 54 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 : 1348495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348495 -389.45482 -389.45482 -34.556565 -8.8010366 -33.972497 -60.89616 -389.45482 0 1348500 -389.45486 -389.45486 1.7814261 -39.343403 9.5181881 35.169493 -389.45486 0 1348600 -389.45488 -389.45488 1.14705 0.87267162 1.593469 0.97500952 -389.45488 0 1348700 -389.45488 -389.45488 -0.0022578367 0.061385406 -0.0279916 -0.040167316 -389.45488 0 1348800 -389.45488 -389.45488 0.00021678069 0.00015618523 0.00025592967 0.00023822718 -389.45488 0 1348850 -389.45488 -389.45488 4.5627124e-08 4.7085374e-07 -3.695203e-06 3.3612307e-06 -389.45488 0 Loop time of 0.230521 on 1 procs for 355 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 = -389.454821889 -389.454881961 -389.454881961 Force two-norm initial, final = 0.087069 2.63801e-08 Force max component initial, final = 0.0723072 5.51552e-09 Final line search alpha, max atom move = 0.5 2.75776e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19122 | 0.19122 | 0.19122 | 0.0 | 82.95 Neigh | 0.0062628 | 0.0062628 | 0.0062628 | 0.0 | 2.72 Comm | 0.0078769 | 0.0078769 | 0.0078769 | 0.0 | 3.42 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.15 Other | | 0.02475 | | | 10.73 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1348850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348850 -389.43239 -389.43239 44.544396 72.31762 14.451586 46.863981 -389.43239 0 1348900 -389.43298 -389.43298 0.26258944 -3.5552308 2.7797036 1.5632955 -389.43298 0 1349000 -389.43298 -389.43298 0.25258042 0.5949666 0.27085153 -0.10807686 -389.43298 0 1349100 -389.43298 -389.43298 0.22608346 0.35491671 0.09279394 0.23053973 -389.43298 0 1349200 -389.43298 -389.43298 0.26932622 0.22783053 0.37958685 0.20056127 -389.43298 0 1349300 -389.43298 -389.43298 0.00015614766 0.0065643156 0.0020010019 -0.0080968745 -389.43298 0 1349400 -389.43298 -389.43298 3.1497999e-06 -2.4971705e-05 4.1446381e-05 -7.0252759e-06 -389.43298 0 1349500 -389.43298 -389.43298 -3.1047769e-08 -5.6695542e-07 9.9186873e-07 -5.1805662e-07 -389.43298 0 1349600 -389.43298 -389.43298 7.0030182e-07 5.4227187e-07 7.0003369e-07 8.585999e-07 -389.43298 0 1349655 -389.43298 -389.43298 5.2874726e-09 2.5431182e-09 7.0522237e-09 6.2670758e-09 -389.43298 0 Loop time of 0.495196 on 1 procs for 805 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432393843 -389.432983094 -389.432983094 Force two-norm initial, final = 0.146813 1.36393e-11 Force max component initial, final = 0.0858645 8.37355e-12 Final line search alpha, max atom move = 1 8.37355e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42106 | 0.42106 | 0.42106 | 0.0 | 85.03 Neigh | 0.0034938 | 0.0034938 | 0.0034938 | 0.0 | 0.71 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 3.29 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.15 Other | | 0.05348 | | | 10.80 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1349655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349655 -389.37623 -389.37623 179.23869 157.24052 50.473975 330.00158 -389.37623 0 1349700 -389.37861 -389.37861 -4.3084127 -7.4956816 16.119974 -21.549531 -389.37861 0 1349800 -389.37866 -389.37866 0.4701046 -0.30737194 1.5837088 0.13397696 -389.37866 0 1349900 -389.37866 -389.37866 0.15149844 -0.02000938 0.30468069 0.169824 -389.37866 0 1350000 -389.37866 -389.37866 0.38669753 0.44411714 0.75304766 -0.037072219 -389.37866 0 1350100 -389.37866 -389.37866 0.0064362177 -0.0060171452 0.039534947 -0.014209149 -389.37866 0 1350200 -389.37866 -389.37866 0.0010867186 -0.0043204648 0.0019246914 0.005655929 -389.37866 0 1350300 -389.37866 -389.37866 2.4606455e-05 1.74908e-05 2.0488137e-05 3.5840428e-05 -389.37866 0 1350400 -389.37866 -389.37866 -2.3367809e-07 -2.7569595e-07 -2.2026933e-07 -2.0506898e-07 -389.37866 0 1350500 -389.37866 -389.37866 4.5277508e-11 3.0625995e-09 3.1035398e-09 -6.0303068e-09 -389.37866 0 1350568 -389.37866 -389.37866 9.4486669e-09 9.8056812e-09 8.2359483e-09 1.0304371e-08 -389.37866 0 Loop time of 0.589715 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376227768 -389.378656026 -389.378656026 Force two-norm initial, final = 0.480101 2.07597e-11 Force max component initial, final = 0.391837 1.22354e-11 Final line search alpha, max atom move = 1 1.22354e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48654 | 0.48654 | 0.48654 | 0.0 | 82.50 Neigh | 0.01976 | 0.01976 | 0.01976 | 0.0 | 3.35 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 3.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.16 Other | | 0.06203 | | | 10.52 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350568 -389.29598 -389.29598 179.4071 62.513208 6.4410376 469.26704 -389.29598 0 1350600 -389.29954 -389.29954 -12.71005 8.3676185 16.999715 -63.497483 -389.29954 0 1350700 -389.29965 -389.29965 -0.11631786 -1.0731035 0.49069239 0.23345753 -389.29965 0 1350800 -389.29966 -389.29966 -0.014050091 -0.0070856901 -0.015739797 -0.019324786 -389.29966 0 1350900 -389.29966 -389.29966 0.0006229266 -0.053777398 0.025808432 0.029837745 -389.29966 0 1351000 -389.29966 -389.29966 -0.00010546125 -0.00085718817 0.00098959471 -0.0004487903 -389.29966 0 1351100 -389.29966 -389.29966 -1.3692269e-08 3.0185673e-07 -1.430234e-07 -1.9991013e-07 -389.29966 0 1351200 -389.29966 -389.29966 -1.0665119e-08 -2.0820373e-08 -9.8545437e-09 -1.3204397e-09 -389.29966 0 1351212 -389.29966 -389.29966 -2.1716829e-09 -2.069746e-08 -6.1485157e-09 2.0330927e-08 -389.29966 0 Loop time of 0.414799 on 1 procs for 644 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 = -389.295982312 -389.299655996 -389.299655996 Force two-norm initial, final = 0.61006 3.54452e-11 Force max component initial, final = 0.557322 2.45892e-11 Final line search alpha, max atom move = 1 2.45892e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32943 | 0.32943 | 0.32943 | 0.0 | 79.42 Neigh | 0.027667 | 0.027667 | 0.027667 | 0.0 | 6.67 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 3.55 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.04 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.15 Other | | 0.04219 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 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 : 1351212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351212 -389.2009 -389.2009 222.41821 36.783171 48.311035 582.16042 -389.2009 0 1351300 -389.20571 -389.20571 0.31880432 5.8028399 -4.0185961 -0.8278309 -389.20571 0 1351400 -389.20573 -389.20573 1.5443854 5.3900235 -1.4427303 0.68586291 -389.20573 0 1351500 -389.20574 -389.20574 0.29216649 -0.01428367 0.53049605 0.36028708 -389.20574 0 1351600 -389.20574 -389.20574 0.028040054 0.0095747357 0.031057625 0.043487801 -389.20574 0 1351700 -389.20574 -389.20574 0.0013017867 -0.013112131 0.0023006683 0.014716823 -389.20574 0 1351754 -389.20574 -389.20574 -0.00065452162 -0.00062492407 -0.0008083885 -0.00053025229 -389.20574 0 Loop time of 0.364525 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200903741 -389.20573567 -389.20573567 Force two-norm initial, final = 0.744025 1.71085e-06 Force max component initial, final = 0.691558 9.60611e-07 Final line search alpha, max atom move = 1 9.60611e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28372 | 0.28372 | 0.28372 | 0.0 | 77.83 Neigh | 0.030255 | 0.030255 | 0.030255 | 0.0 | 8.30 Comm | 0.013372 | 0.013372 | 0.013372 | 0.0 | 3.67 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.14 Other | | 0.03659 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 86 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 : 1351754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351754 -389.10051 -389.10051 257.23157 47.889049 78.326975 645.47869 -389.10051 0 1351800 -389.10577 -389.10577 -1.3196383 -5.025059 2.4116588 -1.3455147 -389.10577 0 1351900 -389.10599 -389.10599 0.91827857 0.83477545 0.86454615 1.0555141 -389.10599 0 1352000 -389.10599 -389.10599 0.20954968 0.27806757 0.065983291 0.28459819 -389.10599 0 1352100 -389.10599 -389.10599 0.055281112 0.043582774 0.086703441 0.035557122 -389.10599 0 1352200 -389.10599 -389.10599 0.0004285503 -0.003344843 0.0033553604 0.0012751335 -389.10599 0 1352240 -389.10599 -389.10599 0.031369248 0.033670675 0.029908914 0.030528157 -389.10599 0 Loop time of 0.322204 on 1 procs for 486 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 = -389.100513104 -389.105993359 -389.105993359 Force two-norm initial, final = 0.821309 6.61519e-05 Force max component initial, final = 0.767004 4.00301e-05 Final line search alpha, max atom move = 1 4.00301e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24835 | 0.24835 | 0.24835 | 0.0 | 77.08 Neigh | 0.02977 | 0.02977 | 0.02977 | 0.0 | 9.24 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 3.67 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.16 Other | | 0.03164 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 98 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 : 1352240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352240 -389.00371 -389.00371 322.25193 148.65277 121.4278 696.67522 -389.00371 0 1352300 -389.00974 -389.00974 132.39381 100.1152 178.24218 118.82406 -389.00974 0 1352400 -389.0099 -389.0099 -3.5544906 -3.6458897 -3.3605741 -3.6570079 -389.0099 0 1352500 -389.00991 -389.00991 -0.14220034 0.35309802 0.0065461232 -0.78624518 -389.00991 0 1352600 -389.00991 -389.00991 -0.002770172 0.0011315362 -0.0016599434 -0.0077821088 -389.00991 0 1352680 -389.00991 -389.00991 -0.00010843541 -0.00018623685 -3.8967114e-05 -0.00010010226 -389.00991 0 Loop time of 0.308177 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003713382 -389.009906408 -389.009906408 Force two-norm initial, final = 0.901207 3.632e-07 Force max component initial, final = 0.828153 2.21504e-07 Final line search alpha, max atom move = 1 2.21504e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23945 | 0.23945 | 0.23945 | 0.0 | 77.70 Neigh | 0.025758 | 0.025758 | 0.025758 | 0.0 | 8.36 Comm | 0.011215 | 0.011215 | 0.011215 | 0.0 | 3.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.15 Other | | 0.03123 | | | 10.13 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1352680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352680 -389.06679 -389.06679 -144.67457 -28.935648 -36.372372 -368.71569 -389.06679 0 1352700 -389.06851 -389.06851 66.625367 93.044021 -9.537036 116.36912 -389.06851 0 1352800 -389.06877 -389.06877 0.96641243 1.0182041 0.41778285 1.4632503 -389.06877 0 1352900 -389.06877 -389.06877 -0.90516456 -1.6977145 -0.71269757 -0.30508158 -389.06877 0 1353000 -389.06878 -389.06878 -1.9185169 -2.5818574 -1.3979011 -1.7757923 -389.06878 0 1353100 -389.06878 -389.06878 0.30362635 -0.19181324 0.41890479 0.6837875 -389.06878 0 1353200 -389.06878 -389.06878 0.4414615 0.61661733 0.58621494 0.12155222 -389.06878 0 1353300 -389.06878 -389.06878 0.28454476 0.18371416 0.47543001 0.19449011 -389.06878 0 1353400 -389.06878 -389.06878 0.0079589462 -0.042462778 0.14882383 -0.082484214 -389.06878 0 1353500 -389.06878 -389.06878 0.00012258783 1.3524152e-05 0.00016921728 0.00018502206 -389.06878 0 1353600 -389.06878 -389.06878 0.00013141356 0.00021624527 1.6512748e-05 0.00016148264 -389.06878 0 1353700 -389.06878 -389.06878 6.8596803e-07 7.1886438e-07 5.2784809e-07 8.1119162e-07 -389.06878 0 1353776 -389.06878 -389.06878 -1.207764e-08 -2.0332066e-08 -9.6861595e-09 -6.2146958e-09 -389.06878 0 Loop time of 0.729238 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066790681 -389.06877755 -389.06877755 Force two-norm initial, final = 0.462893 5.64668e-11 Force max component initial, final = 0.438532 2.41736e-11 Final line search alpha, max atom move = 1 2.41736e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59923 | 0.59923 | 0.59923 | 0.0 | 82.17 Neigh | 0.026243 | 0.026243 | 0.026243 | 0.0 | 3.60 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 3.41 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.16 Other | | 0.07757 | | | 10.64 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353776 -388.98115 -388.98115 339.5437 212.867 156.5807 649.18341 -388.98115 0 1353800 -388.98601 -388.98601 -117.9971 -95.227243 -46.454865 -212.30921 -388.98601 0 1353900 -388.98668 -388.98668 1.3767088 1.0837119 -0.25133006 3.2977447 -388.98668 0 1354000 -388.98671 -388.98671 -5.3190486 -6.7281333 -4.2875514 -4.9414611 -388.98671 0 1354100 -388.98671 -388.98671 0.13108773 0.1303764 0.14387035 0.11901645 -388.98671 0 1354200 -388.98671 -388.98671 -0.020495992 -0.060655035 -0.020286117 0.019453176 -388.98671 0 1354300 -388.98671 -388.98671 -0.00041681324 -0.0035963999 0.0020085423 0.00033741786 -388.98671 0 1354400 -388.98671 -388.98671 -5.7964795e-05 -0.00049836384 0.00031420087 1.0268587e-05 -388.98671 0 1354500 -388.98671 -388.98671 -2.0634321e-08 1.9436088e-07 1.5310872e-07 -4.0937256e-07 -388.98671 0 1354588 -388.98671 -388.98671 -7.0176419e-09 -8.8132609e-09 -8.2780892e-09 -3.9615756e-09 -388.98671 0 Loop time of 0.527816 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.981149586 -388.986707013 -388.986707013 Force two-norm initial, final = 0.868918 2.41297e-11 Force max component initial, final = 0.771887 1.04843e-11 Final line search alpha, max atom move = 1 1.04843e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40723 | 0.40723 | 0.40723 | 0.0 | 77.15 Neigh | 0.049509 | 0.049509 | 0.049509 | 0.0 | 9.38 Comm | 0.019278 | 0.019278 | 0.019278 | 0.0 | 3.65 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.14 Other | | 0.05095 | | | 9.65 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354588 -388.91685 -388.91685 287.61255 165.95506 123.6596 573.22299 -388.91685 0 1354600 -388.91999 -388.91999 -201.90256 -184.33635 -173.17339 -248.19794 -388.91999 0 1354700 -388.92126 -388.92126 7.0876499 7.4899441 7.6414456 6.13156 -388.92126 0 1354800 -388.9213 -388.9213 -3.1809871 -3.0718023 -3.4310842 -3.0400748 -388.9213 0 1354900 -388.9213 -388.9213 -0.55899774 -0.33244853 -0.7500776 -0.5944671 -388.9213 0 1355000 -388.9213 -388.9213 -0.67331964 -0.72412284 -1.0703452 -0.22549091 -388.9213 0 1355100 -388.9213 -388.9213 -0.060747613 -0.070483779 -0.079763357 -0.031995702 -388.9213 0 1355131 -388.9213 -388.9213 0.029875306 0.032636528 0.01002848 0.046960911 -388.9213 0 Loop time of 0.365646 on 1 procs for 543 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 = -388.916845459 -388.921300119 -388.921300119 Force two-norm initial, final = 0.752711 9.22871e-05 Force max component initial, final = 0.681969 5.58631e-05 Final line search alpha, max atom move = 1 5.58631e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27196 | 0.27196 | 0.27196 | 0.0 | 74.38 Neigh | 0.044952 | 0.044952 | 0.044952 | 0.0 | 12.29 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.79 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.13 Other | | 0.03427 | | | 9.37 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: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 138 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355131 -388.86602 -388.86602 178.80721 27.926194 69.979628 438.5158 -388.86602 0 1355200 -388.8687 -388.8687 -7.469952 -8.0633533 -8.3005231 -6.0459796 -388.8687 0 1355300 -388.8689 -388.8689 -7.7861036 -0.82214489 -10.998997 -11.537169 -388.8689 0 1355400 -388.86892 -388.86892 -0.29586873 -0.16911858 0.46076184 -1.1792495 -388.86892 0 1355500 -388.86892 -388.86892 -0.23465022 0.13257137 -0.80926512 -0.027256906 -388.86892 0 1355600 -388.86892 -388.86892 -0.064727003 -0.043154 -0.093241515 -0.057785494 -388.86892 0 1355700 -388.86892 -388.86892 -0.37411459 -0.49842552 -0.45932794 -0.1645903 -388.86892 0 1355800 -388.86892 -388.86892 -0.06914944 -0.06981412 -0.042685741 -0.094948458 -388.86892 0 1355900 -388.86892 -388.86892 -0.0069710965 0.0038063134 -0.030752603 0.0060329996 -388.86892 0 1356000 -388.86892 -388.86892 -0.052121178 -0.026748307 -0.060692657 -0.068922571 -388.86892 0 1356100 -388.86892 -388.86892 -0.0029780863 -0.0033735555 -0.0030701165 -0.002490587 -388.86892 0 1356200 -388.86892 -388.86892 1.6075879e-05 0.0058696272 -0.0063374902 0.00051609066 -388.86892 0 1356300 -388.86892 -388.86892 -2.0515433e-05 -2.0271601e-05 -2.3131113e-05 -1.8143584e-05 -388.86892 0 1356354 -388.86892 -388.86892 -2.1745635e-09 9.5136062e-08 -1.1990426e-07 1.8244507e-08 -388.86892 0 Loop time of 0.78258 on 1 procs for 1223 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866020522 -388.868916708 -388.868916708 Force two-norm initial, final = 0.549515 6.91235e-10 Force max component initial, final = 0.521995 1.82699e-10 Final line search alpha, max atom move = 1 1.82699e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62656 | 0.62656 | 0.62656 | 0.0 | 80.06 Neigh | 0.047423 | 0.047423 | 0.047423 | 0.0 | 6.06 Comm | 0.027469 | 0.027469 | 0.027469 | 0.0 | 3.51 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.15 Other | | 0.07977 | | | 10.19 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 143 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356354 -388.8291 -388.8291 188.65085 124.20014 58.748484 383.00392 -388.8291 0 1356400 -388.83094 -388.83094 -8.5255827 -24.632372 -24.282996 23.33862 -388.83094 0 1356500 -388.83115 -388.83115 0.64348259 0.73514974 0.59870088 0.59659715 -388.83115 0 1356600 -388.83116 -388.83116 -0.71745282 -0.70726661 0.36244764 -1.8075395 -388.83116 0 1356700 -388.83116 -388.83116 0.37680596 0.33086976 0.38621694 0.41333117 -388.83116 0 1356800 -388.83116 -388.83116 0.011794985 0.01545806 0.0025584074 0.017368489 -388.83116 0 1356854 -388.83116 -388.83116 0.00026229275 -0.0002962708 0.0015439969 -0.00046084791 -388.83116 0 Loop time of 0.332491 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829098224 -388.83115545 -388.83115545 Force two-norm initial, final = 0.498876 2.20378e-06 Force max component initial, final = 0.456125 1.83978e-06 Final line search alpha, max atom move = 1 1.83978e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25636 | 0.25636 | 0.25636 | 0.0 | 77.10 Neigh | 0.03108 | 0.03108 | 0.03108 | 0.0 | 9.35 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 3.66 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.14 Other | | 0.03233 | | | 9.72 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 1356854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356854 -388.80856 -388.80856 151.08904 255.63456 24.324225 173.30832 -388.80856 0 1356900 -388.80936 -388.80936 6.0600397 6.1002943 5.7241823 6.3556424 -388.80936 0 1357000 -388.80939 -388.80939 -0.031818605 0.32546245 -0.22101123 -0.19990703 -388.80939 0 1357100 -388.80939 -388.80939 -0.3016147 -0.31505719 -0.32247642 -0.2673105 -388.80939 0 1357200 -388.80939 -388.80939 -0.014290349 -0.01647785 -0.010952761 -0.015440437 -388.80939 0 1357300 -388.80939 -388.80939 -3.1019811e-08 1.1948429e-07 -6.2922967e-07 4.1668594e-07 -388.80939 0 1357400 -388.80939 -388.80939 -4.1953417e-07 -2.6476216e-07 -6.6055932e-07 -3.3328104e-07 -388.80939 0 1357436 -388.80939 -388.80939 2.5995971e-08 1.656305e-08 2.8302864e-08 3.3122e-08 -388.80939 0 Loop time of 0.360524 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808558155 -388.80939088 -388.80939088 Force two-norm initial, final = 0.378436 6.86168e-11 Force max component initial, final = 0.30456 3.94669e-11 Final line search alpha, max atom move = 1 3.94669e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 82.90 Neigh | 0.010025 | 0.010025 | 0.010025 | 0.0 | 2.78 Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 3.45 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.15 Other | | 0.03856 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1357436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357436 -388.80267 -388.80267 29.979078 76.78692 0.27670891 12.873605 -388.80267 0 1357500 -388.80273 -388.80273 -0.065035684 -0.062213394 -0.042600269 -0.090293389 -388.80273 0 1357600 -388.80273 -388.80273 -0.0024791197 0.0038235368 -0.0062909619 -0.0049699342 -388.80273 0 1357700 -388.80273 -388.80273 -5.1037295e-05 -0.00021650751 -9.8290501e-05 0.00016168613 -388.80273 0 1357800 -388.80273 -388.80273 2.3062466e-06 1.0165835e-05 -8.1914968e-06 4.9444015e-06 -388.80273 0 1357900 -388.80273 -388.80273 -2.9990514e-07 -2.9145598e-06 -1.2394703e-06 3.2543147e-06 -388.80273 0 1358000 -388.80273 -388.80273 -1.021217e-09 7.8721895e-10 5.7255738e-09 -9.5764439e-09 -388.80273 0 1358002 -388.80273 -388.80273 -1.4957117e-09 1.2332976e-09 -4.84757e-09 -8.728628e-10 -388.80273 0 Loop time of 0.385962 on 1 procs for 566 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802672774 -388.802728702 -388.802728702 Force two-norm initial, final = 0.0962083 7.89714e-12 Force max component initial, final = 0.0915101 5.77758e-12 Final line search alpha, max atom move = 1 5.77758e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32803 | 0.32803 | 0.32803 | 0.0 | 84.99 Neigh | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.15 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.15 Other | | 0.04391 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14311 ave 14311 max 14311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14311 Ave neighs/atom = 123.371 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 : 1358002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358002 -388.80573 -388.80573 -49.936233 -4.5665951 -32.414086 -112.82802 -388.80573 0 1358100 -388.80585 -388.80585 -0.64159158 -0.19790849 -2.6983988 0.97153259 -388.80585 0 1358200 -388.80585 -388.80585 0.41233233 0.18952734 1.0833387 -0.035869026 -388.80585 0 1358300 -388.80585 -388.80585 0.0021724242 0.048997111 0.021376161 -0.063856 -388.80585 0 1358400 -388.80585 -388.80585 0.0072168423 0.0033261389 0.018867708 -0.00054331971 -388.80585 0 1358500 -388.80585 -388.80585 0.0035236548 -0.0027213897 0.01132499 0.0019673644 -388.80585 0 1358600 -388.80585 -388.80585 0.0056444841 0.00089178625 0.0082255783 0.0078160876 -388.80585 0 1358700 -388.80585 -388.80585 0.01178935 0.0068541121 0.01457982 0.013934119 -388.80585 0 1358800 -388.80585 -388.80585 3.2131797e-05 3.3738652e-05 3.2364934e-05 3.0291806e-05 -388.80585 0 1358830 -388.80585 -388.80585 3.2721179e-07 3.731869e-07 4.3093823e-07 1.7751024e-07 -388.80585 0 Loop time of 0.540534 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80572876 -388.805853004 -388.805853004 Force two-norm initial, final = 0.141663 1.14257e-08 Force max component initial, final = 0.134469 3.69674e-09 Final line search alpha, max atom move = 1 3.69674e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45165 | 0.45165 | 0.45165 | 0.0 | 83.56 Neigh | 0.011511 | 0.011511 | 0.011511 | 0.0 | 2.13 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 3.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.16 Other | | 0.05805 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1358830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358830 -388.82217 -388.82217 -203.68127 -273.90403 -62.527244 -274.61255 -388.82217 0 1358900 -388.82326 -388.82326 -6.5643779 -13.648556 -10.841005 4.7964273 -388.82326 0 1359000 -388.82331 -388.82331 0.71790564 1.6552482 0.48748327 0.010985477 -388.82331 0 1359100 -388.82331 -388.82331 0.64622051 0.23953489 -0.12089542 1.8200221 -388.82331 0 1359200 -388.82331 -388.82331 -0.079121766 0.8309329 -0.70684149 -0.36145671 -388.82331 0 1359300 -388.82331 -388.82331 -0.006232913 -0.0068305887 0.028017241 -0.039885391 -388.82331 0 1359400 -388.82331 -388.82331 0.00045541953 0.0014065915 -0.00091270341 0.00087237048 -388.82331 0 1359500 -388.82331 -388.82331 0.00046916256 -0.0014137978 0.00054822242 0.0022730631 -388.82331 0 1359504 -388.82331 -388.82331 0.001100515 0.00090960062 0.001636729 0.00075521536 -388.82331 0 Loop time of 0.433466 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.822168631 -388.823310421 -388.823310421 Force two-norm initial, final = 0.475617 3.37573e-06 Force max component initial, final = 0.327248 1.94943e-06 Final line search alpha, max atom move = 1 1.94943e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34899 | 0.34899 | 0.34899 | 0.0 | 80.51 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 5.84 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 3.49 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.14 Other | | 0.04334 | | | 10.00 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1359504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359504 -388.85622 -388.85622 -172.00619 -155.29627 -63.883274 -296.83901 -388.85622 0 1359600 -388.85756 -388.85756 1.093249 -0.89072072 3.1277061 1.0427617 -388.85756 0 1359700 -388.85757 -388.85757 -1.3974997 -1.4702472 -2.1302002 -0.59205157 -388.85757 0 1359800 -388.85757 -388.85757 -0.85376588 -0.65382684 -0.44947465 -1.4579962 -388.85757 0 1359900 -388.85757 -388.85757 -1.0232327 -1.263541 -1.4404921 -0.36566511 -388.85757 0 1360000 -388.85757 -388.85757 -0.054240529 0.01303097 -0.14580752 -0.02994504 -388.85757 0 1360100 -388.85757 -388.85757 -0.13684554 -0.10683556 -0.14242002 -0.16128103 -388.85757 0 1360200 -388.85757 -388.85757 -0.0024621465 -0.014045235 0.011117316 -0.0044585202 -388.85757 0 1360300 -388.85757 -388.85757 5.2824069e-05 -0.00017214255 -0.001574519 0.0019051338 -388.85757 0 1360400 -388.85757 -388.85757 -3.1223641e-08 -3.8043883e-07 -2.5652037e-07 5.4328828e-07 -388.85757 0 1360500 -388.85757 -388.85757 1.0114466e-06 8.9460105e-07 1.4205352e-06 7.1920355e-07 -388.85757 0 1360597 -388.85757 -388.85757 -7.2490433e-10 -1.1509787e-08 -4.2706819e-09 1.3605756e-08 -388.85757 0 Loop time of 0.688641 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.85622282 -388.857573561 -388.857573561 Force two-norm initial, final = 0.419672 2.40332e-11 Force max component initial, final = 0.353607 1.62074e-11 Final line search alpha, max atom move = 1 1.62074e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57602 | 0.57602 | 0.57602 | 0.0 | 83.65 Neigh | 0.016226 | 0.016226 | 0.016226 | 0.0 | 2.36 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 3.34 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.15 Other | | 0.07217 | | | 10.48 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1360597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360597 -388.90251 -388.90251 -142.50159 -46.877757 -68.566224 -312.06078 -388.90251 0 1360600 -388.90263 -388.90263 151.07645 67.257813 88.661574 297.30996 -388.90263 0 1360700 -388.90405 -388.90405 3.4847994 1.3312405 4.7234189 4.3997388 -388.90405 0 1360800 -388.90407 -388.90407 1.114805 0.43215986 2.6606519 0.25160333 -388.90407 0 1360900 -388.90407 -388.90407 0.42882713 0.97343048 0.22310995 0.089940954 -388.90407 0 1361000 -388.90407 -388.90407 -0.12627217 -0.13833372 -0.11453256 -0.12595022 -388.90407 0 1361100 -388.90407 -388.90407 -0.057439947 -0.038178519 -0.068935987 -0.065205335 -388.90407 0 1361200 -388.90407 -388.90407 0.0070480112 0.008501503 0.0062306269 0.0064119035 -388.90407 0 1361300 -388.90407 -388.90407 0.0016795578 0.0010271257 0.0023713642 0.0016401835 -388.90407 0 1361400 -388.90407 -388.90407 -1.3368965e-05 -1.7649277e-05 -9.6645166e-06 -1.2793102e-05 -388.90407 0 1361479 -388.90407 -388.90407 -1.2842972e-07 -1.7520379e-07 -1.6527195e-07 -4.4813413e-08 -388.90407 0 Loop time of 0.554125 on 1 procs for 882 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.902505446 -388.904071026 -388.904071026 Force two-norm initial, final = 0.403461 2.92208e-10 Force max component initial, final = 0.37163 2.08596e-10 Final line search alpha, max atom move = 1 2.08596e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45625 | 0.45625 | 0.45625 | 0.0 | 82.34 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 3.97 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.15 Other | | 0.05613 | | | 10.13 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361479 -388.95721 -388.95721 -173.71889 -63.731135 -88.537831 -368.88771 -388.95721 0 1361500 -388.95923 -388.95923 -45.50501 -90.147503 -29.554327 -16.8132 -388.95923 0 1361600 -388.9595 -388.9595 -4.9110092 -5.7765084 -5.4819585 -3.4745608 -388.9595 0 1361700 -388.95951 -388.95951 -0.29500268 0.075438276 -0.33859486 -0.62185147 -388.95951 0 1361800 -388.95951 -388.95951 -0.22401227 0.017000812 -0.41963857 -0.26939905 -388.95951 0 1361900 -388.95951 -388.95951 -0.013336411 0.070042496 -0.15584758 0.045795851 -388.95951 0 1362000 -388.95951 -388.95951 0.0053620371 0.017831304 -0.023056805 0.021311612 -388.95951 0 1362088 -388.95951 -388.95951 4.5787603e-05 -0.0062834545 0.0057722289 0.00064858834 -388.95951 0 Loop time of 0.384651 on 1 procs for 609 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 = -388.957207253 -388.959506758 -388.959506758 Force two-norm initial, final = 0.48192 1.5255e-05 Force max component initial, final = 0.4392 7.47902e-06 Final line search alpha, max atom move = 1 7.47902e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31283 | 0.31283 | 0.31283 | 0.0 | 81.33 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 5.08 Comm | 0.013249 | 0.013249 | 0.013249 | 0.0 | 3.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.0384 | | | 9.98 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1362088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362088 -389.02339 -389.02339 -295.11333 -262.26287 -142.6997 -480.37742 -389.02339 0 1362100 -389.02656 -389.02656 -63.836009 -55.713686 -74.155854 -61.638488 -389.02656 0 1362200 -389.02718 -389.02718 -2.9668536 -3.8565569 0.5924735 -5.6364773 -389.02718 0 1362300 -389.02719 -389.02719 -0.64055221 -0.67238979 -0.62155594 -0.62771092 -389.02719 0 1362400 -389.02719 -389.02719 0.19401309 0.19324245 0.21821034 0.17058649 -389.02719 0 1362445 -389.02719 -389.02719 0.0012014865 0.0034908322 -0.016178916 0.016292543 -389.02719 0 Loop time of 0.242424 on 1 procs for 357 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02339071 -389.027190848 -389.027190848 Force two-norm initial, final = 0.701551 2.88684e-05 Force max component initial, final = 0.571767 1.93898e-05 Final line search alpha, max atom move = 1 1.93898e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19441 | 0.19441 | 0.19441 | 0.0 | 80.19 Neigh | 0.014389 | 0.014389 | 0.014389 | 0.0 | 5.94 Comm | 0.0085189 | 0.0085189 | 0.0085189 | 0.0 | 3.51 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.14 Other | | 0.02469 | | | 10.18 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1362445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362445 -389.10119 -389.10119 -264.539 -182.04916 -126.35709 -485.21074 -389.10119 0 1362500 -389.10554 -389.10554 0.54139375 10.702421 -5.6813283 -3.3969118 -389.10554 0 1362600 -389.10573 -389.10573 1.6021479 1.5445312 -0.18650291 3.4484154 -389.10573 0 1362700 -389.10573 -389.10573 1.3039704 0.72832511 1.4397081 1.7438779 -389.10573 0 1362800 -389.10573 -389.10573 0.01129502 0.052770887 -0.042581429 0.023695601 -389.10573 0 1362900 -389.10573 -389.10573 0.031632762 -0.007145194 -0.018087812 0.12013129 -389.10573 0 1363000 -389.10573 -389.10573 -0.00084271452 0.027772095 -0.024709076 -0.0055911631 -389.10573 0 1363100 -389.10573 -389.10573 -0.0031703403 -0.0027797231 -0.0025079215 -0.0042233763 -389.10573 0 1363200 -389.10573 -389.10573 -9.9828793e-06 -9.0875e-06 -8.4687388e-06 -1.2392399e-05 -389.10573 0 1363300 -389.10573 -389.10573 -1.5948168e-08 2.7015349e-08 -3.46735e-08 -4.0186353e-08 -389.10573 0 1363400 -389.10573 -389.10573 1.4590918e-09 -1.0445994e-09 1.8714335e-09 3.5504414e-09 -389.10573 0 1363433 -389.10573 -389.10573 -5.6329792e-11 8.9462733e-11 6.1632639e-11 -3.2008475e-10 -389.10573 0 Loop time of 0.635035 on 1 procs for 988 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101190445 -389.105728018 -389.105728018 Force two-norm initial, final = 0.668342 2.40237e-12 Force max component initial, final = 0.577261 5.1889e-13 Final line search alpha, max atom move = 1 5.1889e-13 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51413 | 0.51413 | 0.51413 | 0.0 | 80.96 Neigh | 0.032937 | 0.032937 | 0.032937 | 0.0 | 5.19 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 3.54 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.14 Other | | 0.06442 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363433 -389.18788 -389.18788 -321.89988 -139.82813 -95.81681 -730.05469 -389.18788 0 1363500 -389.19401 -389.19401 -9.71699 -26.676155 3.4756926 -5.9505073 -389.19401 0 1363600 -389.19436 -389.19436 -8.157438 -6.1281137 -9.3733129 -8.9708874 -389.19436 0 1363700 -389.19437 -389.19437 0.71442354 0.37174569 1.1563883 0.61513658 -389.19437 0 1363800 -389.19437 -389.19437 0.15422487 0.10877326 0.18862065 0.16528068 -389.19437 0 1363900 -389.19437 -389.19437 -0.0033021731 -0.0039751946 -0.0025678273 -0.0033634974 -389.19437 0 1363930 -389.19437 -389.19437 -0.001241657 0.0034225005 -0.0061257406 -0.0010217309 -389.19437 0 Loop time of 0.360479 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18787652 -389.194367204 -389.194367204 Force two-norm initial, final = 0.920936 1.51146e-05 Force max component initial, final = 0.868123 7.27914e-06 Final line search alpha, max atom move = 1 7.27914e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27488 | 0.27488 | 0.27488 | 0.0 | 76.25 Neigh | 0.035978 | 0.035978 | 0.035978 | 0.0 | 9.98 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 3.73 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.14 Other | | 0.03555 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 Neighbor list builds = 108 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 : 1363930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363930 -389.27902 -389.27902 -258.6688 -74.359614 -70.453595 -631.1932 -389.27902 0 1364000 -389.28405 -389.28405 -73.11416 -95.807535 -58.394413 -65.140533 -389.28405 0 1364100 -389.28415 -389.28415 -0.47166641 -1.1529766 -0.23794801 -0.02407458 -389.28415 0 1364200 -389.28416 -389.28416 0.26649739 0.62465544 -0.094401577 0.2692383 -389.28416 0 1364300 -389.28416 -389.28416 0.017470673 0.11448743 0.011459807 -0.073535223 -389.28416 0 1364400 -389.28416 -389.28416 -0.30932697 -0.30484664 -0.5428623 -0.080271964 -389.28416 0 1364500 -389.28416 -389.28416 -0.081908109 -0.048908367 -0.28398348 0.087167521 -389.28416 0 1364585 -389.28416 -389.28416 0.015688329 0.0047185841 -0.00079152991 0.043137932 -389.28416 0 Loop time of 0.468693 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 = -389.279016978 -389.284160562 -389.284160562 Force two-norm initial, final = 0.793161 6.16378e-05 Force max component initial, final = 0.750152 5.12786e-05 Final line search alpha, max atom move = 1 5.12786e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37234 | 0.37234 | 0.37234 | 0.0 | 79.44 Neigh | 0.030981 | 0.030981 | 0.030981 | 0.0 | 6.61 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 3.55 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.14 Other | | 0.04794 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1364585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364585 -389.36031 -389.36031 -193.36139 -56.297171 -41.671147 -482.11585 -389.36031 0 1364600 -389.36339 -389.36339 150.56013 170.09013 51.950448 229.6398 -389.36339 0 1364700 -389.36385 -389.36385 -4.6263224 -7.6532616 -1.8018478 -4.4238579 -389.36385 0 1364800 -389.36386 -389.36386 0.13491566 -0.19137078 -0.066617522 0.66273529 -389.36386 0 1364900 -389.36386 -389.36386 0.65122488 0.4577528 0.59542545 0.90049638 -389.36386 0 1365000 -389.36386 -389.36386 -0.0075720651 0.016214269 -0.022513408 -0.016417056 -389.36386 0 1365100 -389.36386 -389.36386 0.0071129774 0.0060842899 0.008061944 0.0071926982 -389.36386 0 1365200 -389.36386 -389.36386 -1.2841482e-05 -2.0813976e-05 -1.2742896e-05 -4.9675745e-06 -389.36386 0 1365300 -389.36386 -389.36386 -1.6621398e-06 -5.4226891e-06 -3.3129079e-06 3.7491775e-06 -389.36386 0 1365400 -389.36386 -389.36386 -1.0322444e-08 -1.9000267e-08 -1.8944836e-08 6.9777692e-09 -389.36386 0 1365456 -389.36386 -389.36386 -1.1709759e-08 -2.1109272e-08 -2.4011838e-08 9.9918338e-09 -389.36386 0 Loop time of 0.591373 on 1 procs for 871 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360314414 -389.363864478 -389.363864478 Force two-norm initial, final = 0.61278 4.15846e-11 Force max component initial, final = 0.57275 2.85167e-11 Final line search alpha, max atom move = 1 2.85167e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48187 | 0.48187 | 0.48187 | 0.0 | 81.48 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 4.65 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.40 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.14 Other | | 0.06089 | | | 10.30 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1365456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365456 -389.42176 -389.42176 -120.13327 -51.904406 -6.5804068 -301.91499 -389.42176 0 1365500 -389.42368 -389.42368 47.541455 38.896371 57.68625 46.041743 -389.42368 0 1365600 -389.42372 -389.42372 -1.5762883 -1.7572567 -2.011274 -0.96033416 -389.42372 0 1365700 -389.42372 -389.42372 0.12204033 -0.087650422 0.24803591 0.20573549 -389.42372 0 1365800 -389.42372 -389.42372 0.19220883 -0.088761247 0.36018336 0.30520437 -389.42372 0 1365900 -389.42372 -389.42372 -0.0060669517 -0.11879007 0.048342193 0.052247023 -389.42372 0 1366000 -389.42372 -389.42372 -0.00044744495 -0.00060872763 -0.00017627436 -0.00055733285 -389.42372 0 1366060 -389.42372 -389.42372 -6.6116663e-05 -0.00022254286 -4.4742981e-05 6.8935846e-05 -389.42372 0 Loop time of 0.3834 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421763859 -389.423722643 -389.423722643 Force two-norm initial, final = 0.396046 2.83289e-07 Force max component initial, final = 0.358572 2.64238e-07 Final line search alpha, max atom move = 1 2.64238e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30672 | 0.30672 | 0.30672 | 0.0 | 80.00 Neigh | 0.025775 | 0.025775 | 0.025775 | 0.0 | 6.72 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 3.47 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.14 Other | | 0.03694 | | | 9.63 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 80 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 : 1366060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366060 -389.45526 -389.45526 -49.173152 -29.807956 -37.803198 -79.908302 -389.45526 0 1366100 -389.4558 -389.4558 5.1579241 8.784085 8.0844486 -1.3947614 -389.4558 0 1366200 -389.45581 -389.45581 -1.4585979 -1.4230391 -2.1025384 -0.85021612 -389.45581 0 1366300 -389.45581 -389.45581 -1.1634287 -0.91143069 -1.3825488 -1.1963067 -389.45581 0 1366400 -389.45581 -389.45581 -0.76878851 -0.89070361 -0.77618678 -0.63947513 -389.45581 0 1366500 -389.45581 -389.45581 0.011386773 0.14818052 -0.033208885 -0.080811319 -389.45581 0 1366600 -389.45581 -389.45581 4.6969732e-05 -0.00050269389 0.00079849746 -0.00015489438 -389.45581 0 1366700 -389.45581 -389.45581 1.1799698e-06 -8.3910076e-06 6.6451701e-06 5.2857469e-06 -389.45581 0 1366733 -389.45581 -389.45581 -2.401085e-05 -2.822427e-05 -2.0335074e-05 -2.3473206e-05 -389.45581 0 Loop time of 0.465949 on 1 procs for 673 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 = -389.455255778 -389.45580884 -389.45580884 Force two-norm initial, final = 0.142115 5.09568e-08 Force max component initial, final = 0.0948863 3.35108e-08 Final line search alpha, max atom move = 1 3.35108e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38644 | 0.38644 | 0.38644 | 0.0 | 82.94 Neigh | 0.013344 | 0.013344 | 0.013344 | 0.0 | 2.86 Comm | 0.015621 | 0.015621 | 0.015621 | 0.0 | 3.35 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.14 Other | | 0.04975 | | | 10.68 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 44 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 : 1366733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366733 -389.45504 -389.45504 -20.091129 27.023213 -14.626756 -72.669845 -389.45504 0 1366800 -389.4551 -389.4551 1.9154983 1.4628511 0.7947136 3.4889301 -389.4551 0 1366900 -389.4551 -389.4551 0.80223665 1.7715498 0.18732174 0.4478384 -389.4551 0 1367000 -389.4551 -389.4551 0.52392543 0.27393012 0.3734796 0.92436656 -389.4551 0 1367100 -389.45511 -389.45511 5.0912019 4.1858665 5.594239 5.4935001 -389.45511 0 1367200 -389.45511 -389.45511 -0.075441752 -0.03564391 -0.08659834 -0.10408301 -389.45511 0 1367300 -389.45511 -389.45511 0.0080090216 0.044098345 -0.033772098 0.013700817 -389.45511 0 1367400 -389.45511 -389.45511 0.0054817556 -0.011504405 0.010854587 0.017095085 -389.45511 0 1367500 -389.45511 -389.45511 -9.3125501e-07 -1.8195052e-05 1.4551172e-05 8.5011515e-07 -389.45511 0 1367600 -389.45511 -389.45511 5.1014861e-08 4.0462249e-08 5.9371191e-08 5.3211144e-08 -389.45511 0 1367663 -389.45511 -389.45511 -5.3634714e-09 -5.2884367e-09 -6.4271888e-09 -4.3747886e-09 -389.45511 0 Loop time of 0.569459 on 1 procs for 930 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 = -389.455039792 -389.455105603 -389.455105603 Force two-norm initial, final = 0.0981334 1.25597e-11 Force max component initial, final = 0.0862837 7.63097e-12 Final line search alpha, max atom move = 1 7.63097e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48445 | 0.48445 | 0.48445 | 0.0 | 85.07 Neigh | 0.0069032 | 0.0069032 | 0.0069032 | 0.0 | 1.21 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 3.21 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.14 Other | | 0.05882 | | | 10.33 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1367663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367663 -389.41889 -389.41889 115.54338 133.58594 39.777016 173.26718 -389.41889 0 1367700 -389.42011 -389.42011 -0.7280741 1.0780295 -0.80341708 -2.4588348 -389.42011 0 1367800 -389.42013 -389.42013 0.43761112 0.20010252 1.8510914 -0.73836059 -389.42013 0 1367900 -389.42013 -389.42013 0.039493428 0.063981218 0.046442472 0.0080565941 -389.42013 0 1367955 -389.42013 -389.42013 -7.5611277e-05 -7.5411621e-05 -0.0001291308 -2.2291415e-05 -389.42013 0 Loop time of 0.192849 on 1 procs for 292 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418885172 -389.420130867 -389.420130867 Force two-norm initial, final = 0.301301 1.86201e-06 Force max component initial, final = 0.20572 4.59877e-07 Final line search alpha, max atom move = 1 4.59877e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15508 | 0.15508 | 0.15508 | 0.0 | 80.42 Neigh | 0.011384 | 0.011384 | 0.011384 | 0.0 | 5.90 Comm | 0.0067165 | 0.0067165 | 0.0067165 | 0.0 | 3.48 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.14 Other | | 0.01935 | | | 10.03 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1367955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367955 -389.35345 -389.35345 151.36831 87.206196 -1.1277215 368.02645 -389.35345 0 1368000 -389.35609 -389.35609 -15.660017 6.4640499 -25.500973 -27.943127 -389.35609 0 1368100 -389.35616 -389.35616 4.4592287 6.8927407 2.7295854 3.7553601 -389.35616 0 1368200 -389.35616 -389.35616 0.41147054 0.025671565 0.76310942 0.44563063 -389.35616 0 1368300 -389.35616 -389.35616 0.07613442 0.023487403 0.16920649 0.035709366 -389.35616 0 1368400 -389.35616 -389.35616 -0.11088472 -0.073723013 -0.17457954 -0.084351595 -389.35616 0 1368500 -389.35616 -389.35616 -0.0036813961 -0.0035320153 -0.0045052181 -0.003006955 -389.35616 0 1368600 -389.35616 -389.35616 -0.00013908115 -0.00026034972 -0.00022948763 7.2593902e-05 -389.35616 0 1368632 -389.35616 -389.35616 7.5669011e-06 1.2831623e-06 4.2372651e-06 1.7180276e-05 -389.35616 0 Loop time of 0.444005 on 1 procs for 677 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 = -389.353445798 -389.356157666 -389.356157666 Force two-norm initial, final = 0.494109 7.22347e-08 Force max component initial, final = 0.437017 2.03991e-08 Final line search alpha, max atom move = 1 2.03991e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35761 | 0.35761 | 0.35761 | 0.0 | 80.54 Neigh | 0.026004 | 0.026004 | 0.026004 | 0.0 | 5.86 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 3.45 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.15 Other | | 0.04429 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368632 -389.26819 -389.26819 200.68687 48.952717 44.027215 509.08067 -389.26819 0 1368700 -389.27215 -389.27215 -19.008725 -18.443148 -25.170052 -13.412975 -389.27215 0 1368800 -389.27222 -389.27222 -0.88678812 -0.73337369 0.057747353 -1.984738 -389.27222 0 1368900 -389.27222 -389.27222 -0.049113095 -0.17069452 0.36035489 -0.33699965 -389.27222 0 1369000 -389.27222 -389.27222 0.038043912 -0.044812357 0.11946614 0.039477954 -389.27222 0 1369100 -389.27222 -389.27222 0.031231208 0.019343449 0.02379117 0.050559005 -389.27222 0 1369200 -389.27222 -389.27222 0.14062012 0.13131849 0.049077979 0.24146388 -389.27222 0 1369300 -389.27222 -389.27222 0.028289972 0.090081396 0.018253596 -0.023465078 -389.27222 0 1369400 -389.27222 -389.27222 0.0039671399 0.0067464966 -0.0048103631 0.0099652861 -389.27222 0 1369500 -389.27222 -389.27222 2.774916e-05 0.00011437819 -0.00024598395 0.00021485324 -389.27222 0 1369592 -389.27222 -389.27222 4.0709013e-07 6.7591672e-07 4.0371226e-07 1.4164142e-07 -389.27222 0 Loop time of 0.639287 on 1 procs for 960 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268189002 -389.272218505 -389.272218505 Force two-norm initial, final = 0.657176 9.61418e-10 Force max component initial, final = 0.60463 8.03087e-10 Final line search alpha, max atom move = 1 8.03087e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52276 | 0.52276 | 0.52276 | 0.0 | 81.77 Neigh | 0.027236 | 0.027236 | 0.027236 | 0.0 | 4.26 Comm | 0.021905 | 0.021905 | 0.021905 | 0.0 | 3.43 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.15 Other | | 0.06625 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1369592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369592 -389.17224 -389.17224 236.69169 36.890151 74.795087 598.38984 -389.17224 0 1369600 -389.17587 -389.17587 3.5561011 41.513479 30.854299 -61.699474 -389.17587 0 1369700 -389.17716 -389.17716 -2.6336078 19.189871 6.3895868 -33.480281 -389.17716 0 1369800 -389.17718 -389.17718 0.064021665 0.082953565 0.045256848 0.063854582 -389.17718 0 1369900 -389.17718 -389.17718 -0.0038394269 0.03746664 -0.006786068 -0.042198853 -389.17718 0 1369984 -389.17718 -389.17718 -0.0022235607 -0.0019959937 -0.0014205362 -0.0032541523 -389.17718 0 Loop time of 0.285267 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172243939 -389.177176603 -389.177176603 Force two-norm initial, final = 0.76498 5.13332e-06 Force max component initial, final = 0.710888 3.86534e-06 Final line search alpha, max atom move = 1 3.86534e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22446 | 0.22446 | 0.22446 | 0.0 | 78.68 Neigh | 0.02103 | 0.02103 | 0.02103 | 0.0 | 7.37 Comm | 0.010258 | 0.010258 | 0.010258 | 0.0 | 3.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.14 Other | | 0.02907 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369984 -389.07456 -389.07456 276.30916 77.779712 105.49106 645.65669 -389.07456 0 1370000 -389.07911 -389.07911 -24.30645 -56.737378 -31.827259 15.645286 -389.07911 0 1370100 -389.07996 -389.07996 3.1384514 3.4977305 2.8419767 3.0756469 -389.07996 0 1370200 -389.07997 -389.07997 0.085065287 0.11693586 -0.12287888 0.26113888 -389.07997 0 1370300 -389.07997 -389.07997 0.056863393 -0.063788536 0.59425247 -0.35987375 -389.07997 0 1370400 -389.07997 -389.07997 0.0019587233 -0.0040200749 -0.0011898704 0.011086115 -389.07997 0 1370500 -389.07997 -389.07997 0.00060377739 0.002938493 0.00048054155 -0.0016077024 -389.07997 0 1370600 -389.07997 -389.07997 2.7663608e-05 2.9384468e-05 2.2067713e-05 3.1538644e-05 -389.07997 0 1370700 -389.07997 -389.07997 1.1205149e-05 1.3158134e-05 1.0147729e-05 1.0309585e-05 -389.07997 0 1370800 -389.07997 -389.07997 1.0153599e-09 5.2623653e-10 -3.7412237e-09 6.261067e-09 -389.07997 0 1370889 -389.07997 -389.07997 -1.6631745e-09 -2.7466616e-09 -3.3501336e-10 -1.9078485e-09 -389.07997 0 Loop time of 0.605734 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07455613 -389.07997417 -389.07997417 Force two-norm initial, final = 0.827013 1.02974e-11 Force max component initial, final = 0.767291 3.26574e-12 Final line search alpha, max atom move = 1 3.26574e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49474 | 0.49474 | 0.49474 | 0.0 | 81.68 Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 4.46 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 3.44 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.14 Other | | 0.06214 | | | 10.26 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 86 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 : 1370889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370889 -388.98439 -388.98439 345.71596 199.53671 148.21898 689.3922 -388.98439 0 1370900 -388.98909 -388.98909 -211.07816 -263.04372 -283.32659 -86.864183 -388.98909 0 1371000 -388.99049 -388.99049 8.7072307 5.8868561 12.160889 8.0739471 -388.99049 0 1371100 -388.99053 -388.99053 -1.4478398 -3.1810957 -0.047386644 -1.1150371 -388.99053 0 1371200 -388.99053 -388.99053 -0.71043924 -0.59159045 -1.1410131 -0.39871415 -388.99053 0 1371300 -388.99054 -388.99054 -0.022260505 0.094172404 -0.28786367 0.12690975 -388.99054 0 1371400 -388.99054 -388.99054 0.0085793151 0.044553045 0.038095794 -0.056910893 -388.99054 0 1371500 -388.99054 -388.99054 0.0073270127 0.0046708574 0.010101212 0.0072089688 -388.99054 0 1371600 -388.99054 -388.99054 -0.00063642015 -0.0023075469 -0.00078777093 0.0011860573 -388.99054 0 1371700 -388.99054 -388.99054 -5.6053805e-07 3.4192663e-06 1.3488873e-05 -1.8589753e-05 -388.99054 0 1371800 -388.99054 -388.99054 1.1090482e-08 8.5524464e-08 -7.5624941e-08 2.3371923e-08 -388.99054 0 1371900 -388.99054 -388.99054 3.0399478e-09 4.0362747e-09 3.0227689e-09 2.0607996e-09 -388.99054 0 1371915 -388.99054 -388.99054 -1.8132138e-09 -1.0211748e-09 -2.1580424e-09 -2.2604241e-09 -388.99054 0 Loop time of 0.675153 on 1 procs for 1026 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98438728 -388.990535465 -388.990535465 Force two-norm initial, final = 0.910236 5.363e-12 Force max component initial, final = 0.819608 2.68726e-12 Final line search alpha, max atom move = 1 2.68726e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5391 | 0.5391 | 0.5391 | 0.0 | 79.85 Neigh | 0.045176 | 0.045176 | 0.045176 | 0.0 | 6.69 Comm | 0.023483 | 0.023483 | 0.023483 | 0.0 | 3.48 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.14 Other | | 0.06622 | | | 9.81 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 141 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371915 -388.91195 -388.91195 366.60196 268.85007 160.20462 670.75119 -388.91195 0 1372000 -388.91784 -388.91784 -126.92717 -127.50334 -77.97559 -175.30259 -388.91784 0 1372100 -388.91799 -388.91799 -2.5762063 -3.2432523 -2.2892804 -2.1960862 -388.91799 0 1372200 -388.91799 -388.91799 0.42007734 0.43414418 0.45268648 0.37340135 -388.91799 0 1372300 -388.91799 -388.91799 -0.0014078398 -0.0087379704 -0.00064350438 0.0051579555 -388.91799 0 1372400 -388.91799 -388.91799 0.0029362236 0.012965901 -0.002163091 -0.0019941393 -388.91799 0 1372500 -388.91799 -388.91799 -2.4083857e-05 -2.542003e-05 -2.7378989e-05 -1.9452553e-05 -388.91799 0 1372600 -388.91799 -388.91799 -1.1505146e-09 7.3830864e-08 -1.1248511e-07 3.5202704e-08 -388.91799 0 1372700 -388.91799 -388.91799 -2.4738678e-07 -9.8928934e-08 -2.6817412e-07 -3.750573e-07 -388.91799 0 1372800 -388.91799 -388.91799 -5.3019612e-11 2.1909863e-09 -3.3190701e-09 9.6902488e-10 -388.91799 0 1372900 -388.91799 -388.91799 -4.907251e-09 -5.2183912e-09 -4.2702637e-09 -5.2330981e-09 -388.91799 0 1372903 -388.91799 -388.91799 -1.7260889e-09 -4.5237657e-10 -4.8138512e-09 8.7961221e-11 -388.91799 0 Loop time of 0.646432 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911954268 -388.917987686 -388.917987686 Force two-norm initial, final = 0.912133 6.20879e-12 Force max component initial, final = 0.797914 5.7312e-12 Final line search alpha, max atom move = 1 5.7312e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51977 | 0.51977 | 0.51977 | 0.0 | 80.41 Neigh | 0.038475 | 0.038475 | 0.038475 | 0.0 | 5.95 Comm | 0.02247 | 0.02247 | 0.02247 | 0.0 | 3.48 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.15 Other | | 0.06456 | | | 9.99 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: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 121 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 : 1372903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372903 -388.85655 -388.85655 220.67157 59.74765 89.724302 512.54277 -388.85655 0 1373000 -388.86045 -388.86045 6.0411062 7.4443077 3.8129046 6.8661062 -388.86045 0 1373100 -388.86049 -388.86049 0.057714128 -0.11769914 -1.0643023 1.3551438 -388.86049 0 1373200 -388.8605 -388.8605 0.0030073995 -0.010469137 0.0066696673 0.012821668 -388.8605 0 1373300 -388.8605 -388.8605 0.00079846087 0.0010618831 0.0038371238 -0.0025036243 -388.8605 0 1373400 -388.8605 -388.8605 -0.0011513558 -0.00018257174 0.013114299 -0.016385794 -388.8605 0 1373453 -388.8605 -388.8605 0.0038045429 0.0035942095 0.0018907064 0.0059287128 -388.8605 0 Loop time of 0.366503 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 = -388.856549033 -388.860498389 -388.860498389 Force two-norm initial, final = 0.646711 1.01202e-05 Force max component initial, final = 0.610124 7.05579e-06 Final line search alpha, max atom move = 1 7.05579e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28686 | 0.28686 | 0.28686 | 0.0 | 78.27 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 8.26 Comm | 0.013176 | 0.013176 | 0.013176 | 0.0 | 3.60 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.13 Other | | 0.03563 | | | 9.72 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: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 1373453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373453 -388.81433 -388.81433 195.11204 103.84166 69.515593 411.97888 -388.81433 0 1373500 -388.81643 -388.81643 14.25174 8.7911106 21.67941 12.284699 -388.81643 0 1373600 -388.81665 -388.81665 5.5292859 5.7468593 5.755357 5.0856414 -388.81665 0 1373700 -388.81665 -388.81665 -0.039745815 -0.088709306 -0.18090978 0.15038164 -388.81665 0 1373800 -388.81665 -388.81665 0.095193113 0.11010794 0.10379499 0.071676405 -388.81665 0 1373877 -388.81665 -388.81665 0.0060421293 0.0029270522 0.010655499 0.004543837 -388.81665 0 Loop time of 0.301998 on 1 procs for 424 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814325695 -388.816654751 -388.816654751 Force two-norm initial, final = 0.530194 1.42669e-05 Force max component initial, final = 0.490684 1.26977e-05 Final line search alpha, max atom move = 1 1.26977e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22532 | 0.22532 | 0.22532 | 0.0 | 74.61 Neigh | 0.036305 | 0.036305 | 0.036305 | 0.0 | 12.02 Comm | 0.011397 | 0.011397 | 0.011397 | 0.0 | 3.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.13 Other | | 0.02852 | | | 9.44 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 114 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 : 1373877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373877 -388.78587 -388.78587 160.04455 221.82176 38.084545 220.22736 -388.78587 0 1373900 -388.78694 -388.78694 20.853646 27.322105 -1.2755088 36.514341 -388.78694 0 1374000 -388.78709 -388.78709 1.6729031 2.3737202 2.5832622 0.061726893 -388.78709 0 1374100 -388.78709 -388.78709 1.1346379 0.47198465 1.2625054 1.6694235 -388.78709 0 1374200 -388.78709 -388.78709 2.4967632 1.8127621 5.2737387 0.40378887 -388.78709 0 1374300 -388.7871 -388.7871 -0.10688786 -0.3421164 0.023959288 -0.002506468 -388.7871 0 1374400 -388.7871 -388.7871 -0.045040746 -0.039640031 -0.052146281 -0.043335927 -388.7871 0 1374500 -388.7871 -388.7871 -0.0018174724 -0.0022044927 -0.0014375729 -0.0018103517 -388.7871 0 1374600 -388.7871 -388.7871 6.6702855e-07 6.7010093e-05 9.741758e-05 -0.00016242659 -388.7871 0 1374700 -388.7871 -388.7871 -1.8957452e-07 -2.2382247e-07 -2.0583668e-07 -1.3906442e-07 -388.7871 0 1374772 -388.7871 -388.7871 6.4860046e-10 4.2819355e-09 -8.9318719e-10 -1.442947e-09 -388.7871 0 Loop time of 0.574107 on 1 procs for 895 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785869698 -388.787100786 -388.787100786 Force two-norm initial, final = 0.388538 9.7552e-12 Force max component initial, final = 0.264302 5.10239e-12 Final line search alpha, max atom move = 1 5.10239e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48135 | 0.48135 | 0.48135 | 0.0 | 83.84 Neigh | 0.011608 | 0.011608 | 0.011608 | 0.0 | 2.02 Comm | 0.019368 | 0.019368 | 0.019368 | 0.0 | 3.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.15 Other | | 0.06079 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1374772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374772 -388.7739 -388.7739 117.79404 221.24868 23.800843 108.3326 -388.7739 0 1374800 -388.77427 -388.77427 -1.1219659 -2.3532055 -0.37589308 -0.63679913 -388.77427 0 1374900 -388.77432 -388.77432 0.98068214 0.83043001 1.7000204 0.41159602 -388.77432 0 1375000 -388.77432 -388.77432 -1.1833135 -1.2000636 -1.4114383 -0.93843867 -388.77432 0 1375100 -388.77432 -388.77432 -0.11802797 -0.35960332 0.24663294 -0.24111353 -388.77432 0 1375200 -388.77432 -388.77432 0.0010740812 0.015048269 -0.007112728 -0.0047132972 -388.77432 0 1375277 -388.77432 -388.77432 -0.0010795246 -0.0034239444 -0.0033910085 0.003576379 -388.77432 0 Loop time of 0.313379 on 1 procs for 505 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 = -388.773899534 -388.774317726 -388.774317726 Force two-norm initial, final = 0.300598 1.06455e-05 Force max component initial, final = 0.263707 4.26325e-06 Final line search alpha, max atom move = 1 4.26325e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26493 | 0.26493 | 0.26493 | 0.0 | 84.54 Neigh | 0.0047445 | 0.0047445 | 0.0047445 | 0.0 | 1.51 Comm | 0.010314 | 0.010314 | 0.010314 | 0.0 | 3.29 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.17 Other | | 0.03279 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1375277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375277 -388.77261 -388.77261 -26.372715 1.8226829 -16.567252 -64.373575 -388.77261 0 1375300 -388.77263 -388.77263 -8.530449 -14.998326 -7.6051002 -2.987921 -388.77263 0 1375400 -388.77263 -388.77263 0.088045239 0.056873842 0.29143927 -0.084177398 -388.77263 0 1375500 -388.77263 -388.77263 0.038099818 0.026825794 0.053263891 0.034209771 -388.77263 0 1375600 -388.77263 -388.77263 0.036313649 0.0946974 0.047813327 -0.033569778 -388.77263 0 1375700 -388.77263 -388.77263 -0.047477922 -0.04487973 -0.052364987 -0.04518905 -388.77263 0 1375800 -388.77263 -388.77263 -5.4732426e-05 1.9336336e-06 -7.3045262e-05 -9.308565e-05 -388.77263 0 1375900 -388.77263 -388.77263 -3.3034385e-07 1.6647812e-06 -1.2093082e-05 9.4372696e-06 -388.77263 0 1376000 -388.77263 -388.77263 7.4328716e-08 1.0247269e-07 -6.4120648e-08 1.846341e-07 -388.77263 0 1376100 -388.77263 -388.77263 1.869179e-08 3.6055646e-08 -1.2686595e-09 2.1288382e-08 -388.77263 0 1376200 -388.77263 -388.77263 -3.9234542e-09 -1.2742777e-08 4.058097e-09 -3.0856827e-09 -388.77263 0 1376300 -388.77263 -388.77263 4.4162921e-10 7.6915031e-09 -6.6225406e-09 2.5592515e-10 -388.77263 0 1376321 -388.77263 -388.77263 -6.2853054e-09 -1.4616312e-08 4.8487944e-09 -9.0883988e-09 -388.77263 0 Loop time of 0.633655 on 1 procs for 1044 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772606593 -388.772633043 -388.772633043 Force two-norm initial, final = 0.0795605 2.20221e-11 Force max component initial, final = 0.0767441 1.74237e-11 Final line search alpha, max atom move = 1 1.74237e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53755 | 0.53755 | 0.53755 | 0.0 | 84.83 Neigh | 0.0062103 | 0.0062103 | 0.0062103 | 0.0 | 0.98 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 3.31 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.15 Other | | 0.0678 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1376321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376321 -388.78112 -388.78112 -137.51353 -156.56482 -59.588997 -196.38677 -388.78112 0 1376400 -388.78168 -388.78168 11.491873 16.202683 9.6174083 8.6555269 -388.78168 0 1376500 -388.7817 -388.7817 0.07513891 0.15965309 0.013123189 0.052640453 -388.7817 0 1376600 -388.7817 -388.7817 0.19299348 0.11948946 0.22271812 0.23677286 -388.7817 0 1376700 -388.7817 -388.7817 0.00011116477 -0.0087681587 0.019595524 -0.010493871 -388.7817 0 1376800 -388.7817 -388.7817 -0.00054558174 -0.0097238837 -0.00043858509 0.0085257236 -388.7817 0 1376900 -388.7817 -388.7817 0.0017321095 0.0014778428 0.002081841 0.0016366447 -388.7817 0 1377000 -388.7817 -388.7817 -9.3728551e-06 -1.0190638e-05 -4.7201763e-06 -1.3207751e-05 -388.7817 0 1377013 -388.7817 -388.7817 -2.518697e-07 -3.4639253e-06 -5.9282666e-07 3.3011429e-06 -388.7817 0 Loop time of 0.431269 on 1 procs for 692 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781120084 -388.781701829 -388.781701829 Force two-norm initial, final = 0.312339 8.30843e-09 Force max component initial, final = 0.234113 4.1288e-09 Final line search alpha, max atom move = 1 4.1288e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3574 | 0.3574 | 0.3574 | 0.0 | 82.87 Neigh | 0.013102 | 0.013102 | 0.013102 | 0.0 | 3.04 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 3.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.16 Other | | 0.04516 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 1377013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377013 -388.80658 -388.80658 -213.06821 -252.96511 -76.837017 -309.40249 -388.80658 0 1377100 -388.80815 -388.80815 -1.8089667 -5.1236206 0.60831188 -0.91159144 -388.80815 0 1377200 -388.80816 -388.80816 -0.72412761 -1.3466363 -0.99659488 0.17084832 -388.80816 0 1377300 -388.80816 -388.80816 -0.73998463 -0.63251725 -0.039005772 -1.5484309 -388.80816 0 1377400 -388.80816 -388.80816 -0.033302625 0.30658094 -0.067761257 -0.33872756 -388.80816 0 1377500 -388.80816 -388.80816 -0.034457432 -0.14870035 0.027899294 0.017428764 -388.80816 0 1377600 -388.80816 -388.80816 -0.023114696 -0.015236167 -0.0051278149 -0.048980107 -388.80816 0 1377687 -388.80816 -388.80816 0.06143058 0.086041546 0.027592996 0.070657197 -388.80816 0 Loop time of 0.419883 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.806579822 -388.808164783 -388.808164783 Force two-norm initial, final = 0.495686 0.00013967 Force max component initial, final = 0.368738 0.000102525 Final line search alpha, max atom move = 1 0.000102525 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35051 | 0.35051 | 0.35051 | 0.0 | 83.48 Neigh | 0.010851 | 0.010851 | 0.010851 | 0.0 | 2.58 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.33 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.15 Other | | 0.04377 | | | 10.42 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1377687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377687 -388.84818 -388.84818 -174.74714 -124.12295 -74.43615 -325.68233 -388.84818 0 1377700 -388.84956 -388.84956 26.811372 50.350878 60.035119 -29.951881 -388.84956 0 1377800 -388.84991 -388.84991 3.9554798 -0.66032368 9.4446637 3.0820994 -388.84991 0 1377900 -388.84992 -388.84992 0.17661244 0.11917744 0.21728304 0.19337684 -388.84992 0 1378000 -388.84992 -388.84992 -0.15230872 -0.1528612 -0.22293397 -0.081131 -388.84992 0 1378100 -388.84992 -388.84992 0.003433716 -0.032074239 0.043146926 -0.00077153899 -388.84992 0 1378200 -388.84992 -388.84992 1.6036478e-05 2.0395898e-05 -7.4757474e-05 0.00010247101 -388.84992 0 1378300 -388.84992 -388.84992 6.2370774e-06 7.4247292e-06 1.8876016e-05 -7.5895126e-06 -388.84992 0 1378400 -388.84992 -388.84992 8.4876709e-08 6.8887651e-08 1.0992752e-07 7.5814956e-08 -388.84992 0 1378500 -388.84992 -388.84992 2.0113555e-09 6.8975196e-10 3.793938e-09 1.5503764e-09 -388.84992 0 1378551 -388.84992 -388.84992 -3.7227055e-09 -8.744328e-09 -1.5801083e-10 -2.2657775e-09 -388.84992 0 Loop time of 0.57276 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848179308 -388.849918754 -388.849918754 Force two-norm initial, final = 0.441471 1.08216e-11 Force max component initial, final = 0.387989 1.04147e-11 Final line search alpha, max atom move = 1 1.04147e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46942 | 0.46942 | 0.46942 | 0.0 | 81.96 Neigh | 0.023055 | 0.023055 | 0.023055 | 0.0 | 4.03 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 3.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.15 Other | | 0.05948 | | | 10.38 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1378551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378551 -388.90033 -388.90033 -165.78968 -58.543323 -83.388112 -355.4376 -388.90033 0 1378600 -388.90239 -388.90239 -50.60971 -8.7593942 -63.285819 -79.783916 -388.90239 0 1378700 -388.90245 -388.90245 -10.417009 -12.751007 -10.247457 -8.2525649 -388.90245 0 1378800 -388.90245 -388.90245 -0.023155226 0.0041041355 -0.029613847 -0.043955966 -388.90245 0 1378900 -388.90245 -388.90245 -0.0058719238 0.02237978 -0.023894937 -0.016100615 -388.90245 0 1379000 -388.90245 -388.90245 -0.006304415 -0.016211496 -0.0055857502 0.0028840008 -388.90245 0 1379053 -388.90245 -388.90245 0.0017337019 -0.00040791448 0.008398554 -0.0027895339 -388.90245 0 Loop time of 0.319052 on 1 procs for 502 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 = -388.900332126 -388.902447518 -388.902447518 Force two-norm initial, final = 0.4625 1.05704e-05 Force max component initial, final = 0.423308 9.999e-06 Final line search alpha, max atom move = 1 9.999e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25665 | 0.25665 | 0.25665 | 0.0 | 80.44 Neigh | 0.018695 | 0.018695 | 0.018695 | 0.0 | 5.86 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 3.51 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.14 Other | | 0.03195 | | | 10.02 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1379053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379053 -388.96128 -388.96128 -250.87453 -184.24965 -120.96543 -447.4085 -388.96128 0 1379100 -388.9645 -388.9645 0.86226621 -4.7326557 7.622363 -0.30290864 -388.9645 0 1379200 -388.96466 -388.96466 -3.6213497 -4.5602547 -3.596331 -2.7074632 -388.96466 0 1379300 -388.96466 -388.96466 -0.15788058 -0.31884273 -0.19687027 0.042071251 -388.96466 0 1379400 -388.96466 -388.96466 0.033736481 -0.064583322 0.21251043 -0.046717667 -388.96466 0 1379500 -388.96466 -388.96466 0.12806391 0.12349421 0.092091407 0.16860612 -388.96466 0 1379600 -388.96466 -388.96466 0.00041214652 -0.00017350447 0.00013281275 0.0012771313 -388.96466 0 1379700 -388.96466 -388.96466 0.00018063384 -0.00012850186 -6.9219266e-05 0.00073962265 -388.96466 0 1379797 -388.96466 -388.96466 1.3323508e-05 1.5082507e-05 -5.4417653e-07 2.5432193e-05 -388.96466 0 Loop time of 0.462289 on 1 procs for 744 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96127974 -388.964658469 -388.964658469 Force two-norm initial, final = 0.620826 3.68466e-08 Force max component initial, final = 0.53269 3.02781e-08 Final line search alpha, max atom move = 1 3.02781e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37571 | 0.37571 | 0.37571 | 0.0 | 81.27 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 5.14 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 3.43 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.15 Other | | 0.04618 | | | 9.99 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1379797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379797 -389.03584 -389.03584 -300.32522 -253.00703 -135.02226 -512.94635 -389.03584 0 1379800 -389.03633 -389.03633 434.12599 382.97992 221.74369 697.65434 -389.03633 0 1379900 -389.04021 -389.04021 -18.67802 -10.704706 -27.613911 -17.715441 -389.04021 0 1380000 -389.04024 -389.04024 1.1209712 0.98808987 0.79601319 1.5788106 -389.04024 0 1380100 -389.04024 -389.04024 0.34826363 0.41675343 0.19826866 0.42976881 -389.04024 0 1380200 -389.04024 -389.04024 0.87110872 0.88217931 0.95978394 0.77136291 -389.04024 0 1380300 -389.04024 -389.04024 -0.0077780063 -0.0071592405 -0.0076530289 -0.0085217493 -389.04024 0 1380338 -389.04024 -389.04024 -0.0004439511 0.00055695181 0.00059330761 -0.0024821127 -389.04024 0 Loop time of 0.374742 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03583793 -389.040241096 -389.040241096 Force two-norm initial, final = 0.731414 3.58809e-06 Force max component initial, final = 0.610469 2.95372e-06 Final line search alpha, max atom move = 1 2.95372e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28952 | 0.28952 | 0.28952 | 0.0 | 77.26 Neigh | 0.033835 | 0.033835 | 0.033835 | 0.0 | 9.03 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 3.66 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.15 Other | | 0.037 | | | 9.87 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380338 -389.12062 -389.12062 -329.15983 -190.16587 -102.35767 -694.95594 -389.12062 0 1380400 -389.12706 -389.12706 -17.96418 -17.410535 -9.7714064 -26.710599 -389.12706 0 1380500 -389.12726 -389.12726 -1.081071 -0.85615383 -1.1423666 -1.2446925 -389.12726 0 1380600 -389.12727 -389.12727 1.1424449 3.0298692 -0.054933341 0.4523989 -389.12727 0 1380700 -389.12727 -389.12727 -0.15668705 0.19835679 0.40891984 -1.0773378 -389.12727 0 1380800 -389.12727 -389.12727 -0.19958701 -0.12894065 -0.20452225 -0.26529814 -389.12727 0 1380900 -389.12727 -389.12727 -0.022072742 -0.03052886 -0.014473678 -0.021215689 -389.12727 0 1381000 -389.12727 -389.12727 -0.0099769911 -0.0063893053 -0.012130117 -0.011411551 -389.12727 0 1381100 -389.12727 -389.12727 0.0018537202 0.0013157826 0.0033075887 0.00093778919 -389.12727 0 1381200 -389.12727 -389.12727 0.00020504712 0.00029670389 0.00066224827 -0.00034381079 -389.12727 0 1381300 -389.12727 -389.12727 2.5057974e-06 2.5068799e-06 2.7026438e-06 2.3078686e-06 -389.12727 0 1381389 -389.12727 -389.12727 3.2380978e-07 8.5345699e-07 -1.9711231e-07 3.1508466e-07 -389.12727 0 Loop time of 0.688114 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120620251 -389.127272669 -389.127272669 Force two-norm initial, final = 0.896237 1.11277e-09 Force max component initial, final = 0.826701 1.01465e-09 Final line search alpha, max atom move = 1 1.01465e-09 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54907 | 0.54907 | 0.54907 | 0.0 | 79.79 Neigh | 0.044321 | 0.044321 | 0.044321 | 0.0 | 6.44 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 3.54 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.15 Other | | 0.06921 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381389 -389.21592 -389.21592 -290.65983 -96.656447 -69.327598 -705.99544 -389.21592 0 1381400 -389.22056 -389.22056 -608.53437 -567.12583 -603.08574 -655.39154 -389.22056 0 1381500 -389.22214 -389.22214 -3.0560114 -4.7136352 -1.6594867 -2.7949123 -389.22214 0 1381600 -389.22217 -389.22217 -0.89566364 -1.2202097 0.1031587 -1.5699399 -389.22217 0 1381700 -389.22217 -389.22217 0.56723597 0.62067706 0.45849789 0.62253297 -389.22217 0 1381800 -389.22218 -389.22218 -0.013053037 0.57861292 0.3232227 -0.94099473 -389.22218 0 1381900 -389.22218 -389.22218 -0.0032861848 -0.0029538425 -0.0036568286 -0.0032478832 -389.22218 0 1382000 -389.22218 -389.22218 -1.4656766e-06 -3.7292004e-06 1.947252e-06 -2.6150814e-06 -389.22218 0 1382100 -389.22218 -389.22218 2.041677e-08 -1.5172318e-06 -2.7396718e-07 1.8524493e-06 -389.22218 0 1382161 -389.22218 -389.22218 4.0159345e-08 5.7754128e-08 8.7716739e-08 -2.4992832e-08 -389.22218 0 Loop time of 0.49799 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215920395 -389.222175113 -389.222175113 Force two-norm initial, final = 0.884079 1.99825e-10 Force max component initial, final = 0.839322 1.04219e-10 Final line search alpha, max atom move = 1 1.04219e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40786 | 0.40786 | 0.40786 | 0.0 | 81.90 Neigh | 0.019277 | 0.019277 | 0.019277 | 0.0 | 3.87 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 3.46 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.15 Other | | 0.05271 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1382161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382161 -389.30884 -389.30884 -228.67947 -55.83377 -42.487946 -587.7167 -389.30884 0 1382200 -389.31336 -389.31336 -5.6376378 -0.45366792 -4.3935816 -12.065664 -389.31336 0 1382300 -389.3136 -389.3136 -2.6928691 -1.4010061 -3.3318844 -3.3457168 -389.3136 0 1382400 -389.3136 -389.3136 -0.003117761 -0.062694283 -0.011283948 0.064624948 -389.3136 0 1382500 -389.3136 -389.3136 -0.072037994 -0.025618002 -0.049166168 -0.14132981 -389.3136 0 1382600 -389.3136 -389.3136 -0.0050211171 -0.013769112 -0.00051646457 -0.00077777469 -389.3136 0 1382700 -389.3136 -389.3136 -2.9855237e-05 -0.0026746432 -0.00078139111 0.0033664686 -389.3136 0 1382800 -389.3136 -389.3136 -5.0126077e-08 1.1496341e-05 6.5409927e-07 -1.2300818e-05 -389.3136 0 1382900 -389.3136 -389.3136 -5.391614e-06 -5.2954166e-06 -5.6256018e-06 -5.2538235e-06 -389.3136 0 1383000 -389.3136 -389.3136 1.7394838e-07 3.7821928e-07 1.0569538e-07 3.7930491e-08 -389.3136 0 1383097 -389.3136 -389.3136 -5.7660097e-09 -1.0079844e-08 -3.9919657e-09 -3.2262193e-09 -389.3136 0 Loop time of 0.60439 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308841961 -389.313604719 -389.313604719 Force two-norm initial, final = 0.738924 1.56295e-11 Force max component initial, final = 0.69837 1.19718e-11 Final line search alpha, max atom move = 1 1.19718e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49126 | 0.49126 | 0.49126 | 0.0 | 81.28 Neigh | 0.02793 | 0.02793 | 0.02793 | 0.0 | 4.62 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 3.51 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.15 Other | | 0.06293 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 84 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 : 1383097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383097 -389.38747 -389.38747 -168.09368 -58.621131 -18.22986 -427.43005 -389.38747 0 1383100 -389.38779 -389.38779 209.04636 83.8349 36.643106 506.66106 -389.38779 0 1383200 -389.39062 -389.39062 1.7331281 1.7509327 1.9159003 1.5325511 -389.39062 0 1383300 -389.39063 -389.39063 0.0065005041 -0.11051415 0.042696251 0.087319406 -389.39063 0 1383400 -389.39063 -389.39063 0.50861395 0.38098157 0.36158157 0.78327871 -389.39063 0 1383500 -389.39063 -389.39063 -7.8570174e-05 0.00012975896 0.00045183276 -0.00081730224 -389.39063 0 1383600 -389.39063 -389.39063 -2.1121949e-06 -2.7920957e-07 3.6186325e-05 -4.22437e-05 -389.39063 0 1383675 -389.39063 -389.39063 3.6831468e-09 4.138051e-07 -1.4508194e-06 1.0480638e-06 -389.39063 0 Loop time of 0.381362 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387472971 -389.390625883 -389.390625883 Force two-norm initial, final = 0.54883 2.19769e-09 Force max component initial, final = 0.507731 1.72287e-09 Final line search alpha, max atom move = 1 1.72287e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30762 | 0.30762 | 0.30762 | 0.0 | 80.66 Neigh | 0.020274 | 0.020274 | 0.020274 | 0.0 | 5.32 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.49 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.15 Other | | 0.03951 | | | 10.36 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1383675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383675 -389.44177 -389.44177 -142.3288 -95.276057 -67.259589 -264.45075 -389.44177 0 1383700 -389.44338 -389.44338 -41.679494 -29.547555 -23.330219 -72.160707 -389.44338 0 1383800 -389.44348 -389.44348 -1.4873304 -1.5119298 -1.3546438 -1.5954174 -389.44348 0 1383900 -389.44348 -389.44348 -0.51730647 -0.071832626 -0.78040554 -0.69968125 -389.44348 0 1384000 -389.44348 -389.44348 -0.0080034422 0.0061583592 -0.022381453 -0.0077872333 -389.44348 0 1384100 -389.44348 -389.44348 5.1229861e-06 0.0010884922 -0.0010304814 -4.2641801e-05 -389.44348 0 1384145 -389.44348 -389.44348 -0.00031649666 0.00010785702 -0.00078450239 -0.00027284462 -389.44348 0 Loop time of 0.301408 on 1 procs for 470 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 = -389.441772754 -389.443484866 -389.443484866 Force two-norm initial, final = 0.373448 1.00793e-06 Force max component initial, final = 0.314057 9.31472e-07 Final line search alpha, max atom move = 1 9.31472e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24004 | 0.24004 | 0.24004 | 0.0 | 79.64 Neigh | 0.020233 | 0.020233 | 0.020233 | 0.0 | 6.71 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 3.55 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.14 Other | | 0.0299 | | | 9.92 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384145 -389.46507 -389.46507 -7.6670831 20.658456 -16.628582 -27.031123 -389.46507 0 1384200 -389.46525 -389.46525 -0.1380144 -0.28732549 -0.0063902482 -0.12032746 -389.46525 0 1384300 -389.46525 -389.46525 -0.0019512875 0.00075072232 -0.011639646 0.0050350609 -389.46525 0 1384400 -389.46525 -389.46525 0.0089497536 0.0098940189 0.01476676 0.0021884822 -389.46525 0 1384500 -389.46525 -389.46525 0.03363547 0.025193888 0.036779202 0.038933321 -389.46525 0 1384600 -389.46525 -389.46525 0.00024725289 0.00048184089 1.7939625e-05 0.00024197814 -389.46525 0 1384700 -389.46525 -389.46525 4.7735992e-06 9.3579998e-06 -1.5247513e-06 6.487549e-06 -389.46525 0 1384758 -389.46525 -389.46525 1.2836054e-07 1.1976509e-07 1.3710877e-07 1.2820776e-07 -389.46525 0 Loop time of 0.387049 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465073189 -389.465253352 -389.465253352 Force two-norm initial, final = 0.0702631 2.69662e-10 Force max component initial, final = 0.0320951 1.62797e-10 Final line search alpha, max atom move = 1 1.62797e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32194 | 0.32194 | 0.32194 | 0.0 | 83.18 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 2.63 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 3.41 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.15 Other | | 0.04104 | | | 10.60 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 30 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 : 1384758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384758 -389.45212 -389.45212 19.613269 74.849322 13.538553 -29.548068 -389.45212 0 1384800 -389.45241 -389.45241 -3.9377287 -1.7282594 -3.9047305 -6.1801963 -389.45241 0 1384900 -389.45241 -389.45241 -0.19688064 -0.86547616 -0.66427537 0.93910961 -389.45241 0 1385000 -389.45241 -389.45241 0.28196499 0.38591194 0.19175915 0.26822388 -389.45241 0 1385100 -389.45241 -389.45241 -0.046115208 -0.0054468439 0.040567969 -0.17346675 -389.45241 0 1385200 -389.45241 -389.45241 0.00063301964 0.00037574083 0.0006088065 0.0009145116 -389.45241 0 1385214 -389.45241 -389.45241 -0.001100879 -0.0016105314 -0.0014495205 -0.00024258511 -389.45241 0 Loop time of 0.282451 on 1 procs for 456 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 = -389.452115294 -389.452410776 -389.452410776 Force two-norm initial, final = 0.121731 4.55639e-06 Force max component initial, final = 0.0888697 1.91209e-06 Final line search alpha, max atom move = 1 1.91209e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23935 | 0.23935 | 0.23935 | 0.0 | 84.74 Neigh | 0.0032883 | 0.0032883 | 0.0032883 | 0.0 | 1.16 Comm | 0.0092802 | 0.0092802 | 0.0092802 | 0.0 | 3.29 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.15 Other | | 0.03003 | | | 10.63 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1385214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385214 -389.40587 -389.40587 98.097003 86.961864 -18.276273 225.60542 -389.40587 0 1385300 -389.40744 -389.40744 -16.520582 -39.828911 1.4890985 -11.221934 -389.40744 0 1385400 -389.40744 -389.40744 -0.25142951 -0.049543787 -0.3272512 -0.37749354 -389.40744 0 1385500 -389.40744 -389.40744 -0.073594442 -0.23876655 -0.14901592 0.16699915 -389.40744 0 1385600 -389.40744 -389.40744 0.0051019423 0.13022683 -0.11273747 -0.0021835374 -389.40744 0 1385700 -389.40744 -389.40744 0.062387131 0.071494298 0.066246831 0.049420264 -389.40744 0 1385800 -389.40744 -389.40744 0.00082958124 -0.0039389928 -0.0036313607 0.010059097 -389.40744 0 1385900 -389.40744 -389.40744 0.0019841103 0.0037498766 -0.00012732856 0.0023297827 -389.40744 0 1385951 -389.40744 -389.40744 -0.00011083348 0.0030062843 -0.0028620232 -0.00047676153 -389.40744 0 Loop time of 0.466425 on 1 procs for 737 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 = -389.405871991 -389.407443689 -389.407443689 Force two-norm initial, final = 0.329607 5.15839e-06 Force max component initial, final = 0.267868 3.56989e-06 Final line search alpha, max atom move = 1 3.56989e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38691 | 0.38691 | 0.38691 | 0.0 | 82.95 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 3.02 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 3.40 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.15 Other | | 0.04879 | | | 10.46 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1385951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385951 -389.33462 -389.33462 172.56529 70.457935 35.553078 411.68487 -389.33462 0 1386000 -389.33763 -389.33763 -2.5570741 0.018041883 -4.5597757 -3.1294884 -389.33763 0 1386100 -389.33769 -389.33769 0.90055717 0.26082792 2.3636683 0.077175275 -389.33769 0 1386200 -389.33769 -389.33769 0.53406276 1.332306 0.36738433 -0.097502103 -389.33769 0 1386300 -389.33769 -389.33769 -0.17774923 -0.22950943 -0.020896465 -0.28284181 -389.33769 0 1386400 -389.33769 -389.33769 0.0038868151 -0.025889232 0.014126292 0.023423386 -389.33769 0 1386477 -389.33769 -389.33769 0.00039618304 -0.0013310344 0.0035194106 -0.00099982709 -389.33769 0 Loop time of 0.394761 on 1 procs for 526 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33462198 -389.33768985 -389.33768985 Force two-norm initial, final = 0.5429 1.57778e-05 Force max component initial, final = 0.488867 4.18023e-06 Final line search alpha, max atom move = 1 4.18023e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31118 | 0.31118 | 0.31118 | 0.0 | 78.83 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 6.79 Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 3.61 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.15 Other | | 0.04185 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1386477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386477 -389.24727 -389.24727 211.78129 37.239878 73.846165 524.25782 -389.24727 0 1386500 -389.25108 -389.25108 3.0302043 1.2471807 14.265159 -6.4217262 -389.25108 0 1386600 -389.25139 -389.25139 0.74463466 2.8288771 0.74822274 -1.3431959 -389.25139 0 1386700 -389.2514 -389.2514 0.66516081 1.4688774 0.7914049 -0.26479987 -389.2514 0 1386800 -389.2514 -389.2514 0.79952952 0.071936533 0.65899535 1.6676567 -389.2514 0 1386900 -389.2514 -389.2514 0.041979278 0.049991574 0.0015760516 0.074370208 -389.2514 0 1386960 -389.2514 -389.2514 0.0029113836 0.025120859 -0.02456378 0.0081770723 -389.2514 0 Loop time of 0.323268 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 = -389.247271346 -389.251397817 -389.251397817 Force two-norm initial, final = 0.676483 4.41561e-05 Force max component initial, final = 0.622684 2.98496e-05 Final line search alpha, max atom move = 1 2.98496e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25392 | 0.25392 | 0.25392 | 0.0 | 78.55 Neigh | 0.02425 | 0.02425 | 0.02425 | 0.0 | 7.50 Comm | 0.011777 | 0.011777 | 0.011777 | 0.0 | 3.64 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.16 Other | | 0.03273 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386960 -389.15271 -389.15271 247.06419 43.807907 100.92215 596.46251 -389.15271 0 1387000 -389.15731 -389.15731 -8.5078873 -25.835343 2.7039164 -2.3922354 -389.15731 0 1387100 -389.15752 -389.15752 -2.1137273 -3.6579757 -1.6314379 -1.0517682 -389.15752 0 1387200 -389.15753 -389.15753 0.034764847 -0.39051917 0.19562601 0.2991877 -389.15753 0 1387300 -389.15753 -389.15753 0.1466789 0.18698945 0.22779323 0.025254014 -389.15753 0 1387400 -389.15753 -389.15753 -0.031597765 -0.13830825 0.0064264797 0.037088471 -389.15753 0 1387500 -389.15753 -389.15753 -0.00071177123 -0.00080583169 -0.00068639389 -0.0006430881 -389.15753 0 1387600 -389.15753 -389.15753 3.7708268e-06 -4.550296e-06 1.2744322e-05 3.1184541e-06 -389.15753 0 1387700 -389.15753 -389.15753 2.2880389e-05 7.5516452e-06 1.5751735e-05 4.5337785e-05 -389.15753 0 1387764 -389.15753 -389.15753 1.2349435e-07 2.5684354e-07 -6.3897975e-09 1.200293e-07 -389.15753 0 Loop time of 0.528747 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152710692 -389.157530771 -389.157530771 Force two-norm initial, final = 0.765568 3.57833e-10 Force max component initial, final = 0.708646 3.05294e-10 Final line search alpha, max atom move = 1 3.05294e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42722 | 0.42722 | 0.42722 | 0.0 | 80.80 Neigh | 0.025987 | 0.025987 | 0.025987 | 0.0 | 4.91 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 3.56 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.15 Other | | 0.05573 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1387764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387764 -389.05971 -389.05971 294.88189 116.29097 133.67481 634.67988 -389.05971 0 1387800 -389.06463 -389.06463 23.262891 39.308653 28.790932 1.6890865 -389.06463 0 1387900 -389.06496 -389.06496 -6.3816237 -24.235859 4.3529221 0.73806594 -389.06496 0 1388000 -389.06497 -389.06497 -0.90521459 -0.51003194 -1.3882941 -0.81731773 -389.06497 0 1388100 -389.06497 -389.06497 -0.23139652 -0.099308606 -0.49514756 -0.099733388 -389.06497 0 1388200 -389.06497 -389.06497 0.12597695 0.10829351 0.14892378 0.12071357 -389.06497 0 1388300 -389.06497 -389.06497 0.04378764 0.028595673 0.0076680197 0.095099228 -389.06497 0 1388356 -389.06497 -389.06497 0.011721447 0.029852121 0.0052636776 4.8542943e-05 -389.06497 0 Loop time of 0.380833 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 = -389.059713057 -389.064972833 -389.064972833 Force two-norm initial, final = 0.824322 5.39751e-05 Force max component initial, final = 0.754314 3.54963e-05 Final line search alpha, max atom move = 1 3.54963e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.294 | 0.294 | 0.294 | 0.0 | 77.20 Neigh | 0.035004 | 0.035004 | 0.035004 | 0.0 | 9.19 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 3.71 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.15 Other | | 0.03703 | | | 9.72 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 110 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 : 1388356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388356 -389.1239 -389.1239 -148.59086 -18.143112 -65.108297 -362.52118 -389.1239 0 1388400 -389.12576 -389.12576 16.980538 12.073602 22.752877 16.115134 -389.12576 0 1388500 -389.12588 -389.12588 0.89077164 4.9576927 -1.2502283 -1.0351494 -389.12588 0 1388600 -389.12588 -389.12588 0.19864963 0.19246203 0.4060554 -0.0025685367 -389.12588 0 1388700 -389.12588 -389.12588 0.038752818 -0.01837716 0.13937339 -0.0047377773 -389.12588 0 1388800 -389.12588 -389.12588 -0.023203121 -0.030928138 -0.072123309 0.033442082 -389.12588 0 1388900 -389.12588 -389.12588 -0.07162207 -0.084652155 -0.025582463 -0.10463159 -389.12588 0 1389000 -389.12588 -389.12588 -0.013349174 -0.024871746 0.006027908 -0.021203684 -389.12588 0 1389100 -389.12588 -389.12588 0.00024720562 0.0050232271 -0.0010572967 -0.0032243135 -389.12588 0 1389200 -389.12588 -389.12588 -2.49601e-05 2.9930465e-06 -4.7769942e-05 -3.0103404e-05 -389.12588 0 1389300 -389.12588 -389.12588 -2.0812063e-06 -2.972645e-06 -3.0722933e-06 -1.9868062e-07 -389.12588 0 1389324 -389.12588 -389.12588 -1.2167798e-06 9.7344468e-07 -8.5966062e-06 3.9728221e-06 -389.12588 0 Loop time of 0.616857 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123902423 -389.125879798 -389.125879798 Force two-norm initial, final = 0.460668 1.13487e-08 Force max component initial, final = 0.431052 1.02187e-08 Final line search alpha, max atom move = 1 1.02187e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50421 | 0.50421 | 0.50421 | 0.0 | 81.74 Neigh | 0.02665 | 0.02665 | 0.02665 | 0.0 | 4.32 Comm | 0.021319 | 0.021319 | 0.021319 | 0.0 | 3.46 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.15 Other | | 0.06359 | | | 10.31 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1389324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389324 -389.04165 -389.04165 270.66028 145.38872 105.06591 561.52619 -389.04165 0 1389400 -389.04569 -389.04569 -8.5708521 0.86235604 -21.27939 -5.2955224 -389.04569 0 1389500 -389.04586 -389.04586 -0.25582376 -0.059697655 -0.62384824 -0.083925399 -389.04586 0 1389600 -389.04586 -389.04586 -0.6128262 -0.46582111 -1.0119489 -0.36070858 -389.04586 0 1389700 -389.04586 -389.04586 -0.1690476 -0.17058915 -0.16641082 -0.17014285 -389.04586 0 1389800 -389.04586 -389.04586 -0.08283984 -0.12706265 -0.15309172 0.03163485 -389.04586 0 1389900 -389.04586 -389.04586 -0.001677446 0.013450576 -0.023086666 0.0046037517 -389.04586 0 1390000 -389.04586 -389.04586 0.0006684614 0.0069788651 -0.0013234453 -0.0036500355 -389.04586 0 1390100 -389.04586 -389.04586 -0.0002294498 0.0085062305 -0.003060234 -0.0061343458 -389.04586 0 1390177 -389.04586 -389.04586 9.156542e-07 3.1289226e-05 -4.1275148e-05 1.2732885e-05 -389.04586 0 Loop time of 0.561793 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041645088 -389.045864015 -389.045864015 Force two-norm initial, final = 0.734935 1.01226e-07 Force max component initial, final = 0.667487 4.90904e-08 Final line search alpha, max atom move = 1 4.90904e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4484 | 0.4484 | 0.4484 | 0.0 | 79.82 Neigh | 0.035561 | 0.035561 | 0.035561 | 0.0 | 6.33 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 3.54 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.15 Other | | 0.05696 | | | 10.14 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 100 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 : 1390177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390177 -388.97678 -388.97678 265.4238 183.094 94.371832 518.80557 -388.97678 0 1390200 -388.97973 -388.97973 49.811013 -71.484839 51.580191 169.33769 -388.97973 0 1390300 -388.98036 -388.98036 18.323233 26.756314 17.648817 10.564566 -388.98036 0 1390400 -388.98039 -388.98039 0.40653912 0.32418196 0.50869685 0.38673855 -388.98039 0 1390500 -388.98039 -388.98039 0.17171411 0.11191241 0.33463155 0.068598363 -388.98039 0 1390600 -388.98039 -388.98039 0.31758208 0.36057032 0.2499368 0.34223912 -388.98039 0 1390700 -388.98039 -388.98039 0.0050578998 0.0052659903 0.0049391763 0.0049685328 -388.98039 0 1390800 -388.98039 -388.98039 2.6041777e-05 3.6382736e-05 3.9045874e-05 2.6967201e-06 -388.98039 0 1390900 -388.98039 -388.98039 -1.9671285e-06 2.6500139e-06 -1.9085974e-06 -6.642802e-06 -388.98039 0 1391000 -388.98039 -388.98039 3.3512199e-07 1.8005739e-07 5.1834474e-07 3.0696384e-07 -388.98039 0 1391100 -388.98039 -388.98039 1.6261547e-09 1.404114e-09 3.0960441e-09 3.7830587e-10 -388.98039 0 1391111 -388.98039 -388.98039 -3.83174e-09 -6.370983e-09 -8.8563544e-10 -4.2386015e-09 -388.98039 0 Loop time of 0.618791 on 1 procs for 934 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976778971 -388.980392461 -388.980392461 Force two-norm initial, final = 0.690756 1.01023e-11 Force max component initial, final = 0.616991 7.57984e-12 Final line search alpha, max atom move = 1 7.57984e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49332 | 0.49332 | 0.49332 | 0.0 | 79.72 Neigh | 0.039558 | 0.039558 | 0.039558 | 0.0 | 6.39 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 3.54 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.14 Other | | 0.06295 | | | 10.17 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 120 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 : 1391111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391111 -388.92589 -388.92589 120.98143 -32.255057 27.55028 367.64907 -388.92589 0 1391200 -388.92778 -388.92778 7.7388148 -19.909693 33.950277 9.1758601 -388.92778 0 1391300 -388.92782 -388.92782 4.8023595 4.4228373 5.9947485 3.9894928 -388.92782 0 1391400 -388.92782 -388.92782 -0.0063901701 -0.0073604373 0.0095107651 -0.021320838 -388.92782 0 1391500 -388.92782 -388.92782 -0.00045988532 0.00071743169 4.4705656e-05 -0.0021417933 -388.92782 0 1391600 -388.92782 -388.92782 0.00032884445 0.00015561151 0.00067785167 0.00015307016 -388.92782 0 1391700 -388.92782 -388.92782 -9.0697369e-08 2.2621848e-08 -3.2998421e-07 3.5270257e-08 -388.92782 0 1391706 -388.92782 -388.92782 -1.4312365e-07 -4.0323834e-07 1.048231e-07 -1.3095572e-07 -388.92782 0 Loop time of 0.384816 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925891398 -388.927822969 -388.927822969 Force two-norm initial, final = 0.458938 6.45642e-10 Force max component initial, final = 0.437439 4.79985e-10 Final line search alpha, max atom move = 1 4.79985e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30602 | 0.30602 | 0.30602 | 0.0 | 79.52 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 6.70 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 3.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.14 Other | | 0.03867 | | | 10.05 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1391706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391706 -388.88687 -388.88687 130.94298 54.201952 17.919975 320.70701 -388.88687 0 1391800 -388.88836 -388.88836 1.7894494 3.4220641 6.9197085 -4.9734243 -388.88836 0 1391900 -388.8884 -388.8884 2.9240228 4.5821103 2.0648704 2.1250878 -388.8884 0 1392000 -388.88841 -388.88841 -1.1185214 -1.256509 -1.1322149 -0.96684032 -388.88841 0 1392100 -388.88841 -388.88841 -0.22076241 -0.50802747 0.016225607 -0.17048538 -388.88841 0 1392200 -388.88841 -388.88841 2.7937013e-07 -0.00027784084 0.00040464569 -0.00012596674 -388.88841 0 1392203 -388.88841 -388.88841 -0.00018882902 -7.6786724e-06 0.00019893315 -0.00075774154 -388.88841 0 Loop time of 0.338966 on 1 procs for 497 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 = -388.88686845 -388.888405701 -388.888405701 Force two-norm initial, final = 0.401272 3.28969e-06 Force max component initial, final = 0.381704 9.49852e-07 Final line search alpha, max atom move = 1 9.49852e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26829 | 0.26829 | 0.26829 | 0.0 | 79.15 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 6.85 Comm | 0.012121 | 0.012121 | 0.012121 | 0.0 | 3.58 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.14 Other | | 0.03481 | | | 10.27 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: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 1392203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392203 -388.86502 -388.86502 196.76053 229.2615 27.507585 333.5125 -388.86502 0 1392300 -388.86658 -388.86658 -8.8706689 -6.3906425 -16.909384 -3.3119806 -388.86658 0 1392400 -388.86664 -388.86664 0.14013109 0.16058914 0.15996788 0.09983625 -388.86664 0 1392500 -388.86664 -388.86664 -0.03377101 -0.17218916 -0.030975959 0.10185209 -388.86664 0 1392600 -388.86664 -388.86664 0.079259969 0.081781395 0.082761726 0.073236787 -388.86664 0 1392700 -388.86664 -388.86664 0.001131345 0.0054893521 0.00016483484 -0.0022601518 -388.86664 0 1392800 -388.86664 -388.86664 5.3391726e-05 0.00014261651 -0.00036787008 0.00038542875 -388.86664 0 1392839 -388.86664 -388.86664 -0.00020118567 -0.00018134597 -0.00024385206 -0.00017835899 -388.86664 0 Loop time of 0.418234 on 1 procs for 636 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 = -388.865021704 -388.86664295 -388.86664295 Force two-norm initial, final = 0.491676 4.80235e-07 Force max component initial, final = 0.397088 2.90521e-07 Final line search alpha, max atom move = 1 2.90521e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33367 | 0.33367 | 0.33367 | 0.0 | 79.78 Neigh | 0.024987 | 0.024987 | 0.024987 | 0.0 | 5.97 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 3.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.14 Other | | 0.04366 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 1392839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392839 -388.86071 -388.86071 27.075112 83.726764 -12.591683 10.090256 -388.86071 0 1392900 -388.86076 -388.86076 -0.24886362 -0.27420269 -0.17189702 -0.30049115 -388.86076 0 1393000 -388.86076 -388.86076 -0.055656144 -0.061189549 -0.053798709 -0.051980175 -388.86076 0 1393061 -388.86076 -388.86076 0.00011334183 0.00033250327 0.00019549659 -0.00018797437 -388.86076 0 Loop time of 0.124412 on 1 procs for 222 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860713321 -388.860762374 -388.860762374 Force two-norm initial, final = 0.104446 3.36831e-06 Force max component initial, final = 0.0997319 9.03095e-07 Final line search alpha, max atom move = 1 9.03095e-07 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10497 | 0.10497 | 0.10497 | 0.0 | 84.37 Neigh | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 1.75 Comm | 0.004154 | 0.004154 | 0.004154 | 0.0 | 3.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.17 Other | | 0.01288 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14311 ave 14311 max 14311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14311 Ave neighs/atom = 123.371 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 : 1393061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393061 -388.86439 -388.86439 -56.40307 -27.661389 -24.231432 -117.31639 -388.86439 0 1393100 -388.86451 -388.86451 -5.6008165 -4.9273215 -6.2497265 -5.6254013 -388.86451 0 1393200 -388.86452 -388.86452 0.5752567 -0.41998595 0.28672613 1.8590299 -388.86452 0 1393300 -388.86452 -388.86452 0.28887648 0.86562876 0.048557668 -0.047556984 -388.86452 0 1393400 -388.86452 -388.86452 0.31537803 0.56901363 -0.10213354 0.47925399 -388.86452 0 1393500 -388.86452 -388.86452 -0.89309098 -0.98202716 -1.0420956 -0.65515016 -388.86452 0 1393600 -388.86452 -388.86452 0.006292453 -0.038878461 0.023194199 0.034561621 -388.86452 0 1393697 -388.86452 -388.86452 -0.0011750276 -3.2982701e-05 -0.0031260571 -0.00036604317 -388.86452 0 Loop time of 0.414344 on 1 procs for 636 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 = -388.864386519 -388.864521199 -388.864521199 Force two-norm initial, final = 0.148561 1.32482e-05 Force max component initial, final = 0.139749 3.72328e-06 Final line search alpha, max atom move = 1 3.72328e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34124 | 0.34124 | 0.34124 | 0.0 | 82.36 Neigh | 0.014915 | 0.014915 | 0.014915 | 0.0 | 3.60 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 3.42 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.15 Other | | 0.0433 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393697 -388.882 -388.882 -180.35665 -250.53214 -31.93396 -258.60385 -388.882 0 1393700 -388.88207 -388.88207 76.022734 108.20081 10.34797 109.51942 -388.88207 0 1393800 -388.88291 -388.88291 0.32730753 0.71833292 -1.5648248 1.8284145 -388.88291 0 1393900 -388.88293 -388.88293 -0.014621074 0.25176873 -0.39903281 0.10340086 -388.88293 0 1394000 -388.88293 -388.88293 -0.012503746 -0.060608286 -0.0018188768 0.024915925 -388.88293 0 1394100 -388.88293 -388.88293 0.0010797932 0.0098732976 -0.025400422 0.018766504 -388.88293 0 1394113 -388.88293 -388.88293 -0.00035026922 0.0052154011 0.00034176452 -0.0066079732 -388.88293 0 Loop time of 0.286685 on 1 procs for 416 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 = -388.88199777 -388.882926482 -388.882926482 Force two-norm initial, final = 0.438153 1.02708e-05 Force max component initial, final = 0.308017 7.86972e-06 Final line search alpha, max atom move = 1 7.86972e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22754 | 0.22754 | 0.22754 | 0.0 | 79.37 Neigh | 0.019627 | 0.019627 | 0.019627 | 0.0 | 6.85 Comm | 0.010105 | 0.010105 | 0.010105 | 0.0 | 3.52 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.14 Other | | 0.02894 | | | 10.09 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: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1394113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394113 -388.91558 -388.91558 -118.41536 -89.526345 -21.804964 -243.91477 -388.91558 0 1394200 -388.91647 -388.91647 -0.090391935 6.0303319 -6.6489529 0.34744514 -388.91647 0 1394300 -388.91647 -388.91647 0.6964749 0.64039253 0.03725056 1.4117816 -388.91647 0 1394400 -388.91647 -388.91647 0.73565828 1.7511151 0.32288209 0.13297764 -388.91647 0 1394500 -388.91647 -388.91647 -0.00097162336 -0.00063590033 -0.0020112909 -0.00026767882 -388.91647 0 1394513 -388.91647 -388.91647 0.066931785 0.014488814 0.079404066 0.10690248 -388.91647 0 Loop time of 0.273647 on 1 procs for 400 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91558222 -388.916474138 -388.916474138 Force two-norm initial, final = 0.323203 0.00015975 Force max component initial, final = 0.290431 0.00012729 Final line search alpha, max atom move = 1 0.00012729 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21949 | 0.21949 | 0.21949 | 0.0 | 80.21 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 5.94 Comm | 0.0094597 | 0.0094597 | 0.0094597 | 0.0 | 3.46 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.15 Other | | 0.02799 | | | 10.23 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: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1394513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394513 -388.95985 -388.95985 -93.954396 6.4727806 -25.147998 -263.18797 -388.95985 0 1394600 -388.96096 -388.96096 14.508656 8.5300169 22.626842 12.369109 -388.96096 0 1394700 -388.96098 -388.96098 0.11940503 0.10911119 0.12823573 0.12086816 -388.96098 0 1394800 -388.96098 -388.96098 0.087282269 0.302289 0.20219453 -0.24263672 -388.96098 0 1394900 -388.96098 -388.96098 -0.047737892 -0.01179112 -0.045691068 -0.085731487 -388.96098 0 1395000 -388.96098 -388.96098 0.017981407 0.01637485 0.018701934 0.018867436 -388.96098 0 1395100 -388.96098 -388.96098 0.00013614776 0.00051779255 0.00032757404 -0.00043692331 -388.96098 0 1395131 -388.96098 -388.96098 -0.00039504018 -0.00014539108 -0.00039327562 -0.00064645384 -388.96098 0 Loop time of 0.397021 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959849015 -388.960979577 -388.960979577 Force two-norm initial, final = 0.332364 1.44643e-06 Force max component initial, final = 0.313314 7.69636e-07 Final line search alpha, max atom move = 1 7.69636e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3217 | 0.3217 | 0.3217 | 0.0 | 81.03 Neigh | 0.020664 | 0.020664 | 0.020664 | 0.0 | 5.20 Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 3.41 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.14 Other | | 0.04046 | | | 10.19 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395131 -389.01244 -389.01244 -183.15598 -129.09241 -64.184234 -356.19128 -389.01244 0 1395200 -389.01451 -389.01451 11.61085 16.602231 7.000629 11.229691 -389.01451 0 1395300 -389.01455 -389.01455 -0.86376246 -0.99029431 -0.90241364 -0.69857942 -389.01455 0 1395400 -389.01455 -389.01455 -0.29179787 -0.2509575 -0.28539257 -0.33904353 -389.01455 0 1395500 -389.01455 -389.01455 0.14208857 0.2773618 0.1970949 -0.048190989 -389.01455 0 1395600 -389.01455 -389.01455 0.0071935131 0.0028973392 0.015939168 0.002744032 -389.01455 0 1395700 -389.01455 -389.01455 0.00028459223 0.00026129371 0.00066409213 -7.1609152e-05 -389.01455 0 1395787 -389.01455 -389.01455 -0.00040060791 -0.00030688934 -0.0005089916 -0.0003859428 -389.01455 0 Loop time of 0.423693 on 1 procs for 656 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 = -389.012438557 -389.014553185 -389.014553185 Force two-norm initial, final = 0.480113 8.46865e-07 Force max component initial, final = 0.423956 6.05607e-07 Final line search alpha, max atom move = 1 6.05607e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34955 | 0.34955 | 0.34955 | 0.0 | 82.50 Neigh | 0.015611 | 0.015611 | 0.015611 | 0.0 | 3.68 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 3.33 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.15 Other | | 0.04364 | | | 10.30 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: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 48 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 : 1395787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395787 -389.07719 -389.07719 -232.85097 -195.42582 -85.148171 -417.97892 -389.07719 0 1395800 -389.07972 -389.07972 26.778178 39.904152 40.696256 -0.2658737 -389.07972 0 1395900 -389.08016 -389.08016 4.3184767 4.2164591 5.0830724 3.6558986 -389.08016 0 1396000 -389.08016 -389.08016 -0.8341657 -0.74748049 -1.0265006 -0.72851602 -389.08016 0 1396100 -389.08016 -389.08016 -0.10903449 -0.088893233 -0.13863368 -0.099576552 -389.08016 0 1396200 -389.08016 -389.08016 -0.13285448 -0.14075109 -0.13290225 -0.12491009 -389.08016 0 1396300 -389.08016 -389.08016 -0.0002580632 -0.0004651682 -2.6136578e-05 -0.00028288483 -389.08016 0 1396400 -389.08016 -389.08016 -0.00014227659 2.1728942e-05 -0.0002345832 -0.00021397553 -389.08016 0 1396500 -389.08016 -389.08016 -1.6990574e-06 -1.7265999e-06 -1.7415334e-06 -1.629039e-06 -389.08016 0 1396600 -389.08016 -389.08016 -8.5026758e-08 -1.4760695e-07 1.6583513e-07 -2.7330846e-07 -389.08016 0 1396665 -389.08016 -389.08016 3.4077301e-10 1.4748195e-09 -2.1639236e-09 1.7114232e-09 -389.08016 0 Loop time of 0.58376 on 1 procs for 878 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 = -389.077191441 -389.080161607 -389.080161607 Force two-norm initial, final = 0.585733 5.56626e-12 Force max component initial, final = 0.497344 2.57374e-12 Final line search alpha, max atom move = 1 2.57374e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47946 | 0.47946 | 0.47946 | 0.0 | 82.13 Neigh | 0.023351 | 0.023351 | 0.023351 | 0.0 | 4.00 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 3.41 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.15 Other | | 0.06002 | | | 10.28 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1396665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396665 -389.15018 -389.15018 -233.11161 -151.00988 -82.541254 -465.78369 -389.15018 0 1396700 -389.15406 -389.15406 13.112138 10.763847 17.595992 10.976577 -389.15406 0 1396800 -389.15433 -389.15433 1.7455981 6.1955142 2.7228589 -3.6815789 -389.15433 0 1396900 -389.15433 -389.15433 0.012635747 0.13221044 -0.1442409 0.049937698 -389.15433 0 1397000 -389.15433 -389.15433 -0.018873104 0.15672015 0.064326763 -0.27766622 -389.15433 0 1397100 -389.15433 -389.15433 0.0036453457 0.0029177158 0.0039965709 0.0040217503 -389.15433 0 1397200 -389.15433 -389.15433 -1.412704e-05 0.00094761625 -0.00067928453 -0.00031071284 -389.15433 0 1397273 -389.15433 -389.15433 4.2310078e-05 5.3651911e-05 3.9955308e-05 3.3323014e-05 -389.15433 0 Loop time of 0.421196 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150181801 -389.15433403 -389.15433403 Force two-norm initial, final = 0.621539 9.28228e-08 Force max component initial, final = 0.554022 6.37881e-08 Final line search alpha, max atom move = 1 6.37881e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32518 | 0.32518 | 0.32518 | 0.0 | 77.20 Neigh | 0.038441 | 0.038441 | 0.038441 | 0.0 | 9.13 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 3.65 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.14 Other | | 0.04148 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 112 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 : 1397273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397273 -389.23067 -389.23067 -287.31546 -128.32111 -60.951062 -672.6742 -389.23067 0 1397300 -389.23565 -389.23565 -108.4081 -106.31409 -112.53659 -106.37362 -389.23565 0 1397400 -389.23624 -389.23624 -1.4940596 3.8688771 -3.2514171 -5.0996388 -389.23624 0 1397500 -389.23625 -389.23625 0.20003131 0.38273722 0.60689189 -0.38953517 -389.23625 0 1397600 -389.23625 -389.23625 0.15903224 0.30025319 0.027893103 0.14895042 -389.23625 0 1397700 -389.23625 -389.23625 -0.10258013 -0.1083903 -0.11825044 -0.081099653 -389.23625 0 1397800 -389.23625 -389.23625 -0.024291415 -0.029189588 0.015514425 -0.059199084 -389.23625 0 1397900 -389.23625 -389.23625 0.048253414 0.055639248 0.035609064 0.053511931 -389.23625 0 1398000 -389.23625 -389.23625 0.035932781 0.052907577 0.0011791649 0.053711602 -389.23625 0 1398006 -389.23625 -389.23625 0.014541522 0.011867168 0.016637396 0.015120001 -389.23625 0 Loop time of 0.532693 on 1 procs for 733 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 = -389.23067125 -389.236254231 -389.236254231 Force two-norm initial, final = 0.845094 3.09051e-05 Force max component initial, final = 0.799725 1.97674e-05 Final line search alpha, max atom move = 1 1.97674e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41732 | 0.41732 | 0.41732 | 0.0 | 78.34 Neigh | 0.040547 | 0.040547 | 0.040547 | 0.0 | 7.61 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.63 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.14 Other | | 0.05457 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398006 -389.31246 -389.31246 -219.37115 -72.073033 -31.149333 -554.89109 -389.31246 0 1398100 -389.31652 -389.31652 -8.3408628 -20.368275 -12.281205 7.6268911 -389.31652 0 1398200 -389.31656 -389.31656 0.062063261 0.024965445 0.1788734 -0.017649059 -389.31656 0 1398300 -389.31656 -389.31656 -0.30500022 -0.42711966 -0.75993757 0.27205657 -389.31656 0 1398400 -389.31656 -389.31656 -0.060387863 -0.11827901 -0.51266947 0.44978489 -389.31656 0 1398500 -389.31656 -389.31656 -0.0085293379 -0.009201927 -0.0095446557 -0.0068414311 -389.31656 0 1398600 -389.31656 -389.31656 -3.4674783e-06 -4.2464818e-06 1.2996618e-05 -1.9152571e-05 -389.31656 0 1398700 -389.31656 -389.31656 -4.9861082e-06 -4.9541927e-06 -4.1520427e-06 -5.8520893e-06 -389.31656 0 1398800 -389.31656 -389.31656 2.8896744e-08 2.257736e-08 8.369466e-09 5.5743406e-08 -389.31656 0 1398900 -389.31656 -389.31656 5.419529e-10 -3.1401241e-09 1.3408783e-10 4.6318949e-09 -389.31656 0 1398938 -389.31656 -389.31656 6.0038563e-09 5.6786375e-09 3.0776877e-09 9.2552436e-09 -389.31656 0 Loop time of 0.606566 on 1 procs for 932 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312463024 -389.316563105 -389.316563105 Force two-norm initial, final = 0.695797 1.45187e-11 Force max component initial, final = 0.65936 1.09997e-11 Final line search alpha, max atom move = 1 1.09997e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49454 | 0.49454 | 0.49454 | 0.0 | 81.53 Neigh | 0.028794 | 0.028794 | 0.028794 | 0.0 | 4.75 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 3.44 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.14 Other | | 0.06133 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1398938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398938 -389.38161 -389.38161 -154.06497 -60.101316 -5.7414839 -396.35211 -389.38161 0 1399000 -389.38413 -389.38413 -10.616847 -4.9412336 -32.595058 5.6857502 -389.38413 0 1399100 -389.38417 -389.38417 -0.60372452 0.75569087 -2.6028774 0.036013004 -389.38417 0 1399200 -389.38417 -389.38417 -1.4342288 -1.7984048 -2.2860664 -0.21821522 -389.38417 0 1399300 -389.38417 -389.38417 -0.50438897 -0.85996534 -0.14015977 -0.51304179 -389.38417 0 1399400 -389.38417 -389.38417 -0.97153454 -0.70392663 -1.3307784 -0.87989859 -389.38417 0 1399500 -389.38417 -389.38417 -0.23078504 -0.0043778743 -0.40307568 -0.28490156 -389.38417 0 1399600 -389.38417 -389.38417 -0.58796294 -0.42829956 -0.48573572 -0.84985355 -389.38417 0 1399700 -389.38417 -389.38417 0.0017297694 0.0031823148 0.0066979762 -0.0046909828 -389.38417 0 1399800 -389.38417 -389.38417 -0.00036862056 -0.00049174313 -0.00093049971 0.00031638117 -389.38417 0 Loop time of 0.535485 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 = -389.381613787 -389.384169895 -389.384169895 Force two-norm initial, final = 0.505997 3.18844e-06 Force max component initial, final = 0.470804 1.10496e-06 Final line search alpha, max atom move = 1 1.10496e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44209 | 0.44209 | 0.44209 | 0.0 | 82.56 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 3.94 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.33 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.14 Other | | 0.05355 | | | 10.00 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 Neighbor list builds = 60 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 : 1399800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399800 -389.42884 -389.42884 -71.585297 -41.492173 31.193376 -204.45709 -389.42884 0 1399900 -389.43001 -389.43001 -1.2376972 0.25120792 -0.066579285 -3.8977203 -389.43001 0 1400000 -389.43001 -389.43001 -0.47350682 -0.46746078 -0.52366632 -0.42939335 -389.43001 0 1400100 -389.43001 -389.43001 -0.036047736 0.017298994 -0.31838901 0.19294681 -389.43001 0 1400200 -389.43001 -389.43001 1.1442056e-05 -8.7513274e-05 9.828167e-05 2.3557773e-05 -389.43001 0 1400300 -389.43001 -389.43001 1.177821e-06 6.7976671e-06 1.1755632e-05 -1.5019836e-05 -389.43001 0 1400348 -389.43001 -389.43001 1.8856849e-06 1.9346838e-06 1.8681728e-06 1.8541982e-06 -389.43001 0 Loop time of 0.354618 on 1 procs for 548 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 = -389.428838235 -389.430008715 -389.430008715 Force two-norm initial, final = 0.278306 4.09697e-09 Force max component initial, final = 0.242806 2.29721e-09 Final line search alpha, max atom move = 1 2.29721e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28825 | 0.28825 | 0.28825 | 0.0 | 81.28 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 5.25 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 3.38 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.15 Other | | 0.03517 | | | 9.92 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1400348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400348 -389.44879 -389.44879 8.473078 21.961546 11.739159 -8.2814714 -389.44879 0 1400400 -389.44892 -389.44892 -2.5745762 -3.1603467 0.46323858 -5.0266204 -389.44892 0 1400500 -389.44892 -389.44892 0.013233556 0.014863725 -0.0040042303 0.028841173 -389.44892 0 1400600 -389.44892 -389.44892 0.001025249 0.0010455884 0.00067005593 0.0013601027 -389.44892 0 1400700 -389.44892 -389.44892 4.4431224e-07 -5.2733712e-06 -7.0017585e-08 6.6763255e-06 -389.44892 0 1400705 -389.44892 -389.44892 -7.9268443e-07 0.00025023117 -0.0001912064 -6.1402826e-05 -389.44892 0 Loop time of 0.225139 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 = -389.448789116 -389.448924446 -389.448924446 Force two-norm initial, final = 0.054016 3.83511e-07 Force max component initial, final = 0.0260775 2.97112e-07 Final line search alpha, max atom move = 1 2.97112e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18672 | 0.18672 | 0.18672 | 0.0 | 82.94 Neigh | 0.007786 | 0.007786 | 0.007786 | 0.0 | 3.46 Comm | 0.0074573 | 0.0074573 | 0.0074573 | 0.0 | 3.31 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.14 Other | | 0.0228 | | | 10.13 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 21 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 : 1400705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400705 -389.436 -389.436 -11.803296 15.319112 -12.273219 -38.455782 -389.436 0 1400800 -389.43626 -389.43626 -1.2024783 -2.5270923 -0.62340412 -0.45693843 -389.43626 0 1400900 -389.43626 -389.43626 -0.32669337 -0.56986771 -0.4254836 0.015271205 -389.43626 0 1401000 -389.43626 -389.43626 -0.47532236 -0.35005983 -0.03991305 -1.0359942 -389.43626 0 1401100 -389.43626 -389.43626 0.156637 0.26503016 0.21123716 -0.0063563148 -389.43626 0 1401200 -389.43626 -389.43626 0.000452772 0.00059054623 0.0010528417 -0.00028507195 -389.43626 0 1401265 -389.43626 -389.43626 -0.011692931 -0.010279681 -0.014244668 -0.010554444 -389.43626 0 Loop time of 0.359065 on 1 procs for 560 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43600069 -389.436263351 -389.436263351 Force two-norm initial, final = 0.0864792 2.44417e-05 Force max component initial, final = 0.0456622 1.69134e-05 Final line search alpha, max atom move = 1 1.69134e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30499 | 0.30499 | 0.30499 | 0.0 | 84.94 Neigh | 0.0041041 | 0.0041041 | 0.0041041 | 0.0 | 1.14 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 3.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.15 Other | | 0.03781 | | | 10.53 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: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 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 : 1401265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401265 -389.38813 -389.38813 155.80945 144.19776 52.166477 271.06411 -389.38813 0 1401300 -389.38999 -389.38999 18.064523 10.015515 48.122004 -3.9439507 -389.38999 0 1401400 -389.39004 -389.39004 0.82632484 1.5865659 0.23851284 0.65389573 -389.39004 0 1401500 -389.39004 -389.39004 -0.15581953 -0.32611257 0.38031822 -0.52166424 -389.39004 0 1401600 -389.39004 -389.39004 -0.12277617 0.11284971 -0.47014698 -0.011031243 -389.39004 0 1401700 -389.39004 -389.39004 -0.068058669 -0.04724269 -0.14803003 -0.0089032892 -389.39004 0 1401800 -389.39004 -389.39004 0.0071095628 0.0036951365 0.0049039854 0.012729567 -389.39004 0 1401815 -389.39004 -389.39004 -0.0011327647 -0.0054206803 -0.0041614152 0.0061838012 -389.39004 0 Loop time of 0.364955 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388130096 -389.390042079 -389.390042079 Force two-norm initial, final = 0.410089 1.23546e-05 Force max component initial, final = 0.321852 7.34255e-06 Final line search alpha, max atom move = 1 7.34255e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29328 | 0.29328 | 0.29328 | 0.0 | 80.36 Neigh | 0.021938 | 0.021938 | 0.021938 | 0.0 | 6.01 Comm | 0.012871 | 0.012871 | 0.012871 | 0.0 | 3.53 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.14 Other | | 0.03624 | | | 9.93 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1401815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401815 -389.31165 -389.31165 223.85828 145.53038 53.588155 472.45632 -389.31165 0 1401900 -389.31538 -389.31538 6.2230221 2.3906925 7.7849292 8.4934447 -389.31538 0 1402000 -389.31543 -389.31543 -0.57916682 -1.054512 -0.34948514 -0.33350333 -389.31543 0 1402100 -389.31543 -389.31543 -0.44283215 0.15608944 -0.64104771 -0.84353818 -389.31543 0 1402200 -389.31543 -389.31543 0.00074719963 0.038137012 -0.018768086 -0.017127327 -389.31543 0 1402300 -389.31543 -389.31543 0.00065023482 0.00040238392 0.00076292581 0.00078539473 -389.31543 0 1402400 -389.31543 -389.31543 2.4940959e-05 8.6269226e-06 1.5873501e-05 5.0322455e-05 -389.31543 0 1402500 -389.31543 -389.31543 1.8788106e-07 1.892347e-07 2.434657e-07 1.3094278e-07 -389.31543 0 1402600 -389.31543 -389.31543 -5.2529508e-09 1.9202106e-08 -4.9693556e-08 1.4732598e-08 -389.31543 0 1402675 -389.31543 -389.31543 3.7416339e-09 1.4696519e-09 1.7145264e-09 8.0407235e-09 -389.31543 0 Loop time of 0.559287 on 1 procs for 860 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311654476 -389.315425598 -389.315425598 Force two-norm initial, final = 0.637921 1.01632e-11 Force max component initial, final = 0.561078 9.54851e-12 Final line search alpha, max atom move = 1 9.54851e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46099 | 0.46099 | 0.46099 | 0.0 | 82.42 Neigh | 0.020303 | 0.020303 | 0.020303 | 0.0 | 3.63 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.15 Other | | 0.05794 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1402675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402675 -389.21724 -389.21724 210.44896 42.626483 17.182749 571.53764 -389.21724 0 1402700 -389.22168 -389.22168 27.140102 25.004396 34.903173 21.512738 -389.22168 0 1402800 -389.22202 -389.22202 13.125858 16.292592 14.312497 8.7724858 -389.22202 0 1402900 -389.22203 -389.22203 -0.28903236 -0.41392759 -0.39318022 -0.059989273 -389.22203 0 1403000 -389.22203 -389.22203 -0.00054945651 0.0017181991 0.0034613921 -0.0068279608 -389.22203 0 1403100 -389.22203 -389.22203 -0.0040454306 -0.001631392 -0.0026683085 -0.0078365914 -389.22203 0 1403200 -389.22203 -389.22203 -8.4651273e-06 0.00010034224 -0.00019323053 6.749291e-05 -389.22203 0 1403300 -389.22203 -389.22203 1.0600291e-05 1.2872877e-05 1.1922342e-05 7.0056531e-06 -389.22203 0 1403400 -389.22203 -389.22203 -1.8133099e-08 -1.2733552e-08 -9.0707248e-08 4.9041504e-08 -389.22203 0 1403500 -389.22203 -389.22203 -2.1311025e-08 -3.6588878e-08 1.1789482e-08 -3.9133677e-08 -389.22203 0 1403513 -389.22203 -389.22203 7.8679507e-09 -3.681345e-09 7.8249707e-09 1.9460227e-08 -389.22203 0 Loop time of 0.539317 on 1 procs for 838 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 = -389.21724493 -389.222028633 -389.222028633 Force two-norm initial, final = 0.731139 2.63174e-11 Force max component initial, final = 0.678931 2.31127e-11 Final line search alpha, max atom move = 1 2.31127e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43464 | 0.43464 | 0.43464 | 0.0 | 80.59 Neigh | 0.031145 | 0.031145 | 0.031145 | 0.0 | 5.77 Comm | 0.018704 | 0.018704 | 0.018704 | 0.0 | 3.47 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.14 Other | | 0.0539 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403513 -389.11449 -389.11449 247.63656 36.894154 51.813996 654.20154 -389.11449 0 1403600 -389.12012 -389.12012 4.8408753 4.8148301 4.7320391 4.9757568 -389.12012 0 1403700 -389.12017 -389.12017 1.6794365 3.4275073 0.53538327 1.0754189 -389.12017 0 1403800 -389.12017 -389.12017 0.96709028 0.66806507 1.7296331 0.50357263 -389.12017 0 1403900 -389.12018 -389.12018 1.4298008 1.7108881 1.6900732 0.88844109 -389.12018 0 1404000 -389.12018 -389.12018 -0.75501775 -0.64268041 -0.98651542 -0.6358574 -389.12018 0 1404100 -389.12018 -389.12018 -0.23569796 -0.16473435 -0.31006994 -0.23228959 -389.12018 0 1404200 -389.12018 -389.12018 -0.13059249 -0.33119702 0.18536402 -0.24594448 -389.12018 0 1404300 -389.12018 -389.12018 -0.00024562106 -0.0012682497 0.0010254998 -0.00049411326 -389.12018 0 1404400 -389.12018 -389.12018 0.00032970472 0.0012835654 -0.00052796045 0.00023350923 -389.12018 0 1404500 -389.12018 -389.12018 1.7786595e-07 9.4320984e-07 -5.3046999e-07 1.2085801e-07 -389.12018 0 1404600 -389.12018 -389.12018 2.8874317e-08 -1.2901123e-07 1.2538243e-07 9.025175e-08 -389.12018 0 1404700 -389.12018 -389.12018 -9.0514048e-11 2.7059937e-10 -1.1569492e-09 6.1480766e-10 -389.12018 0 1404710 -389.12018 -389.12018 -6.5299417e-10 1.8728783e-09 -3.8524616e-09 2.0600806e-11 -389.12018 0 Loop time of 0.78563 on 1 procs for 1197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114489246 -389.120177055 -389.120177055 Force two-norm initial, final = 0.829755 6.27157e-12 Force max component initial, final = 0.777343 4.57946e-12 Final line search alpha, max atom move = 1 4.57946e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6436 | 0.6436 | 0.6436 | 0.0 | 81.92 Neigh | 0.031931 | 0.031931 | 0.031931 | 0.0 | 4.06 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 3.44 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.15 Other | | 0.0817 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 91 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 : 1404710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404710 -389.01285 -389.01285 303.74293 111.4289 93.376037 706.42385 -389.01285 0 1404800 -389.01911 -389.01911 12.770981 15.158871 11.473543 11.680527 -389.01911 0 1404900 -389.01921 -389.01921 5.697354 7.2194078 7.6313481 2.2413061 -389.01921 0 1405000 -389.01921 -389.01921 -0.15017036 -0.18682628 0.26536952 -0.5290543 -389.01921 0 1405100 -389.01921 -389.01921 1.0158805 0.95364835 1.0949616 0.9990317 -389.01921 0 1405200 -389.01921 -389.01921 -0.025760277 0.067816733 -0.090915546 -0.054182018 -389.01921 0 1405300 -389.01921 -389.01921 -0.018876042 -0.023749166 -0.013775898 -0.019103062 -389.01921 0 1405384 -389.01921 -389.01921 -0.027262148 -0.017747295 -0.033282274 -0.030756874 -389.01921 0 Loop time of 0.463317 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012847514 -389.019208204 -389.019208204 Force two-norm initial, final = 0.902001 6.88179e-05 Force max component initial, final = 0.839698 3.95837e-05 Final line search alpha, max atom move = 1 3.95837e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36805 | 0.36805 | 0.36805 | 0.0 | 79.44 Neigh | 0.031663 | 0.031663 | 0.031663 | 0.0 | 6.83 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.46 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.15 Other | | 0.04677 | | | 10.09 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: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 95 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 : 1405384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405384 -388.92255 -388.92255 381.40064 252.24449 141.28177 750.67566 -388.92255 0 1405400 -388.92844 -388.92844 43.720811 -8.1989187 38.706412 100.65494 -388.92844 0 1405500 -388.92995 -388.92995 6.9742712 13.317891 16.131754 -8.5268311 -388.92995 0 1405600 -388.93 -388.93 -2.7356674 -2.3527484 -1.8683231 -3.9859308 -388.93 0 1405700 -388.93 -388.93 0.81136247 0.63598112 0.56421317 1.2338931 -388.93 0 1405800 -388.93 -388.93 0.0046923854 0.0048586767 0.0070324211 0.0021860584 -388.93 0 1405840 -388.93 -388.93 0.0023737385 0.0023358733 0.0016973636 0.0030879785 -388.93 0 Loop time of 0.32496 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 = -388.922548617 -388.929999018 -388.929999018 Force two-norm initial, final = 0.995543 5.25584e-06 Force max component initial, final = 0.89274 3.67218e-06 Final line search alpha, max atom move = 1 3.67218e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24418 | 0.24418 | 0.24418 | 0.0 | 75.14 Neigh | 0.037815 | 0.037815 | 0.037815 | 0.0 | 11.64 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.75 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.13 Other | | 0.03026 | | | 9.31 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: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 110 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 : 1405840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405840 -388.85379 -388.85379 348.56052 215.26847 137.68428 692.72879 -388.85379 0 1405900 -388.86032 -388.86032 -117.0467 -153.6195 -124.68002 -72.840575 -388.86032 0 1406000 -388.8607 -388.8607 -4.6155096 -9.2025554 3.2922688 -7.9362422 -388.8607 0 1406100 -388.8607 -388.8607 -2.514264 -2.5631635 -3.87852 -1.1011085 -388.8607 0 1406200 -388.8607 -388.8607 -2.7868828 -1.4981837 -5.8581703 -1.0042945 -388.8607 0 1406300 -388.8607 -388.8607 -0.13642541 -0.1594324 0.0027955231 -0.25263936 -388.8607 0 1406400 -388.8607 -388.8607 -0.19109963 -0.35008822 -0.064197031 -0.15901364 -388.8607 0 1406500 -388.8607 -388.8607 -0.12496898 -0.046169693 -0.030008753 -0.29872851 -388.8607 0 1406600 -388.8607 -388.8607 -0.0039658911 -0.022511656 0.011119874 -0.00050589065 -388.8607 0 1406638 -388.8607 -388.8607 -0.0017934829 -0.0020876091 -0.0016663356 -0.0016265039 -388.8607 0 Loop time of 0.55219 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.853789778 -388.860701723 -388.860701723 Force two-norm initial, final = 0.909696 4.3066e-06 Force max component initial, final = 0.824421 2.48647e-06 Final line search alpha, max atom move = 1 2.48647e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43363 | 0.43363 | 0.43363 | 0.0 | 78.53 Neigh | 0.043362 | 0.043362 | 0.043362 | 0.0 | 7.85 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 3.59 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.15 Other | | 0.0544 | | | 9.85 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 130 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 : 1406638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406638 -388.80244 -388.80244 246.07088 113.18877 96.668816 528.35507 -388.80244 0 1406700 -388.80605 -388.80605 -8.1144006 -1.8010086 -14.591096 -7.9510976 -388.80605 0 1406800 -388.80619 -388.80619 -1.9605702 -0.69276533 -2.5548594 -2.6340859 -388.80619 0 1406900 -388.80619 -388.80619 0.26335237 -0.032831214 0.17352445 0.64936389 -388.80619 0 1407000 -388.80619 -388.80619 0.25771999 0.42639358 0.3279324 0.018833981 -388.80619 0 1407100 -388.80619 -388.80619 -0.00099687569 -0.0018631233 0.00056844832 -0.0016959521 -388.80619 0 1407200 -388.80619 -388.80619 5.8188759e-06 4.220266e-05 -6.7159753e-05 4.2413722e-05 -388.80619 0 1407300 -388.80619 -388.80619 9.833959e-07 1.8403979e-07 2.7710836e-06 -4.9357051e-09 -388.80619 0 1407400 -388.80619 -388.80619 1.7199756e-08 -1.7086652e-08 4.6049946e-08 2.2635975e-08 -388.80619 0 1407470 -388.80619 -388.80619 1.2297001e-09 9.3188847e-10 -3.253904e-10 3.0826021e-09 -388.80619 0 Loop time of 0.552853 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802438273 -388.80619168 -388.80619168 Force two-norm initial, final = 0.676948 7.82759e-12 Force max component initial, final = 0.629286 3.67104e-12 Final line search alpha, max atom move = 1 3.67104e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44739 | 0.44739 | 0.44739 | 0.0 | 80.92 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 5.30 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.48 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.15 Other | | 0.0559 | | | 10.11 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: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407470 -388.76122 -388.76122 177.48313 161.29915 59.136896 312.01334 -388.76122 0 1407500 -388.76311 -388.76311 -10.390916 18.170206 -40.052125 -9.2908275 -388.76311 0 1407600 -388.76337 -388.76337 -0.41072869 -0.12676925 -0.49558553 -0.6098313 -388.76337 0 1407700 -388.76337 -388.76337 -0.13306844 -0.17696212 -0.11914151 -0.1031017 -388.76337 0 1407800 -388.76337 -388.76337 -0.26185921 -0.14422728 -0.70433152 0.062981165 -388.76337 0 1407900 -388.76337 -388.76337 0.0067650237 -0.011333878 0.017773233 0.013855716 -388.76337 0 1408000 -388.76337 -388.76337 0.006175102 0.011671256 0.0035937277 0.0032603223 -388.76337 0 1408073 -388.76337 -388.76337 -0.009881725 -0.0085212892 -0.012015155 -0.0091087304 -388.76337 0 Loop time of 0.402106 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 = -388.761216078 -388.76337484 -388.76337484 Force two-norm initial, final = 0.445271 2.38821e-05 Force max component initial, final = 0.371792 1.43244e-05 Final line search alpha, max atom move = 1 1.43244e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33113 | 0.33113 | 0.33113 | 0.0 | 82.35 Neigh | 0.014611 | 0.014611 | 0.014611 | 0.0 | 3.63 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 3.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.15 Other | | 0.04218 | | | 10.49 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1408073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408073 -388.73419 -388.73419 195.12635 279.09654 56.361959 249.92054 -388.73419 0 1408100 -388.73561 -388.73561 -1.6906803 -4.2567321 -0.2597438 -0.555565 -388.73561 0 1408200 -388.73589 -388.73589 0.44900965 0.79438476 0.24928346 0.30336072 -388.73589 0 1408300 -388.7359 -388.7359 -0.022036273 -0.004166368 0.29773738 -0.35967983 -388.7359 0 1408400 -388.7359 -388.7359 -0.48318686 -0.41978114 -0.52237848 -0.50740098 -388.7359 0 1408500 -388.7359 -388.7359 -0.0001450611 8.5453326e-05 -0.00042892233 -9.1714298e-05 -388.7359 0 1408600 -388.7359 -388.7359 4.887201e-05 0.00013235025 -0.00019753979 0.00021180557 -388.7359 0 1408700 -388.7359 -388.7359 8.6359173e-07 9.8230866e-07 7.5905412e-07 8.494124e-07 -388.7359 0 1408800 -388.7359 -388.7359 1.2989932e-07 1.1497568e-07 1.4675145e-07 1.2797082e-07 -388.7359 0 1408900 -388.7359 -388.7359 1.4984845e-08 2.1131508e-08 1.4615007e-08 9.2080197e-09 -388.7359 0 1409000 -388.7359 -388.7359 -8.4600968e-09 -9.069261e-09 -1.5223053e-08 -1.0879768e-09 -388.7359 0 1409042 -388.7359 -388.7359 5.0787845e-09 9.516552e-09 4.6183085e-09 1.101493e-09 -388.7359 0 Loop time of 0.633851 on 1 procs for 969 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734194916 -388.735898694 -388.735898694 Force two-norm initial, final = 0.464334 1.33789e-11 Force max component initial, final = 0.332697 1.13459e-11 Final line search alpha, max atom move = 1 1.13459e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52085 | 0.52085 | 0.52085 | 0.0 | 82.17 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 3.65 Comm | 0.02178 | 0.02178 | 0.02178 | 0.0 | 3.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.15 Other | | 0.06696 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 1409042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409042 -388.72416 -388.72416 104.65678 192.04944 29.623357 92.297537 -388.72416 0 1409100 -388.72454 -388.72454 9.479088 4.0399055 6.7171795 17.680179 -388.72454 0 1409200 -388.72456 -388.72456 0.31609822 0.84496438 0.16594356 -0.06261329 -388.72456 0 1409300 -388.72456 -388.72456 0.038415489 0.25596622 -0.19304827 0.052328511 -388.72456 0 1409400 -388.72456 -388.72456 -0.11491684 -0.42796498 0.99945724 -0.91624276 -388.72456 0 1409500 -388.72456 -388.72456 -0.00018067361 0.0020295353 -0.0038850825 0.0013135264 -388.72456 0 1409600 -388.72456 -388.72456 0.00040487094 -0.0032879693 0.00120687 0.0032957121 -388.72456 0 1409700 -388.72456 -388.72456 -0.0001540121 -0.00026987556 -0.00022536933 3.3208595e-05 -388.72456 0 1409800 -388.72456 -388.72456 2.5910046e-07 4.4999544e-08 8.6434767e-07 -1.3204583e-07 -388.72456 0 1409880 -388.72456 -388.72456 -4.7599864e-08 -5.893282e-08 -9.1462669e-08 7.5958975e-09 -388.72456 0 Loop time of 0.49054 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724160469 -388.724558915 -388.724558915 Force two-norm initial, final = 0.261667 1.31467e-10 Force max component initial, final = 0.229034 1.09111e-10 Final line search alpha, max atom move = 1 1.09111e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41512 | 0.41512 | 0.41512 | 0.0 | 84.63 Neigh | 0.0065579 | 0.0065579 | 0.0065579 | 0.0 | 1.34 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.34 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.15 Other | | 0.05161 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 1409880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409880 -388.72294 -388.72294 -24.175955 1.417911 -19.346189 -54.599588 -388.72294 0 1409900 -388.72295 -388.72295 -3.2059295 2.1335988 -9.2092684 -2.542119 -388.72295 0 1410000 -388.72296 -388.72296 -0.58136178 -0.91454734 -0.49184402 -0.33769398 -388.72296 0 1410100 -388.72296 -388.72296 -0.422753 -0.54506345 -0.11253142 -0.61066415 -388.72296 0 1410200 -388.72296 -388.72296 -1.029874 -0.97963656 -1.1398025 -0.97018304 -388.72296 0 1410300 -388.72296 -388.72296 0.00075685598 -0.0016309635 0.0031098618 0.00079166966 -388.72296 0 1410400 -388.72296 -388.72296 0.00049814861 0.00020915257 -0.0003137923 0.0015990856 -388.72296 0 1410500 -388.72296 -388.72296 5.3376074e-05 0.00019683675 -8.2649042e-06 -2.8443623e-05 -388.72296 0 1410600 -388.72296 -388.72296 2.3913797e-07 -2.6736717e-07 -9.8519636e-07 1.9699775e-06 -388.72296 0 1410686 -388.72296 -388.72296 4.3465014e-07 3.5133736e-07 4.1708213e-07 5.3553095e-07 -388.72296 0 Loop time of 0.47999 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.722936309 -388.722961077 -388.722961077 Force two-norm initial, final = 0.0693521 9.13985e-10 Force max component initial, final = 0.0651293 6.38829e-10 Final line search alpha, max atom move = 1 6.38829e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40171 | 0.40171 | 0.40171 | 0.0 | 83.69 Neigh | 0.010209 | 0.010209 | 0.010209 | 0.0 | 2.13 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 3.39 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.16 Other | | 0.0509 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1410686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410686 -388.73074 -388.73074 -132.44382 -148.39336 -67.88946 -181.04864 -388.73074 0 1410700 -388.73116 -388.73116 38.140577 46.339012 23.490029 44.592691 -388.73116 0 1410800 -388.73141 -388.73141 2.2563149 1.6761625 2.7046981 2.388084 -388.73141 0 1410900 -388.73141 -388.73141 1.7051521 0.96442425 1.8322746 2.3187575 -388.73141 0 1411000 -388.73141 -388.73141 -0.087806767 -0.1277012 -0.075611053 -0.060108053 -388.73141 0 1411100 -388.73141 -388.73141 -0.012867911 -0.014603758 -0.011871459 -0.012128516 -388.73141 0 1411200 -388.73141 -388.73141 -2.0225428e-05 3.5331963e-05 -2.8502134e-05 -6.7506112e-05 -388.73141 0 1411225 -388.73141 -388.73141 3.7864107e-05 8.4458009e-05 5.7398376e-06 2.3394475e-05 -388.73141 0 Loop time of 0.36045 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73074356 -388.731413376 -388.731413376 Force two-norm initial, final = 0.295166 1.05049e-07 Force max component initial, final = 0.215952 1.0072e-07 Final line search alpha, max atom move = 1 1.0072e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28625 | 0.28625 | 0.28625 | 0.0 | 79.41 Neigh | 0.023719 | 0.023719 | 0.023719 | 0.0 | 6.58 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.62 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.14 Other | | 0.03686 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1411225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411225 -388.75497 -388.75497 -240.17491 -302.20071 -95.869519 -322.45449 -388.75497 0 1411300 -388.75704 -388.75704 6.9333296 -11.775465 7.0510865 25.524367 -388.75704 0 1411400 -388.75711 -388.75711 -3.3334665 -9.3337157 6.6037311 -7.2704149 -388.75711 0 1411500 -388.75712 -388.75712 -0.53924373 -0.50482009 -2.2768762 1.1639651 -388.75712 0 1411600 -388.75712 -388.75712 -0.28815337 -1.0616073 1.1847106 -0.98756338 -388.75712 0 1411700 -388.75712 -388.75712 0.014840005 0.019691045 -0.042010259 0.066839228 -388.75712 0 1411800 -388.75712 -388.75712 -0.00019206731 -0.0028319991 0.0032415963 -0.00098579915 -388.75712 0 1411900 -388.75712 -388.75712 3.7504263e-05 5.8190835e-05 2.6234761e-05 2.8087194e-05 -388.75712 0 1412000 -388.75712 -388.75712 -7.7877971e-10 -3.3544544e-09 5.6273444e-09 -4.6092291e-09 -388.75712 0 1412100 -388.75712 -388.75712 6.2119039e-09 7.7927788e-09 8.2084181e-09 2.6345147e-09 -388.75712 0 Loop time of 0.564352 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754974932 -388.757120908 -388.757120908 Force two-norm initial, final = 0.549951 1.53558e-11 Force max component initial, final = 0.384496 9.7814e-12 Final line search alpha, max atom move = 1 9.7814e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46109 | 0.46109 | 0.46109 | 0.0 | 81.70 Neigh | 0.024808 | 0.024808 | 0.024808 | 0.0 | 4.40 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 3.45 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.14 Other | | 0.05804 | | | 10.28 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1412100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412100 -388.79682 -388.79682 -210.16254 -180.1895 -91.542172 -358.75595 -388.79682 0 1412200 -388.79923 -388.79923 8.4537265 10.680027 5.4161988 9.2649539 -388.79923 0 1412300 -388.79926 -388.79926 0.27747843 3.9277217 -3.4127965 0.31751006 -388.79926 0 1412400 -388.79926 -388.79926 0.12012727 -0.080367498 0.38569298 0.055056335 -388.79926 0 1412500 -388.79926 -388.79926 -0.3583409 -0.54615592 -0.72746798 0.19860121 -388.79926 0 1412600 -388.79926 -388.79926 -0.00081350359 -0.012379976 0.011903511 -0.0019640466 -388.79926 0 1412700 -388.79926 -388.79926 -0.0014330102 -0.0020152722 -0.00084556462 -0.0014381938 -388.79926 0 1412800 -388.79926 -388.79926 -4.3707826e-06 -4.3607942e-06 -4.9121665e-06 -3.839387e-06 -388.79926 0 1412900 -388.79926 -388.79926 -7.861282e-08 -7.4170301e-08 -9.0939022e-08 -7.0729137e-08 -388.79926 0 1413000 -388.79926 -388.79926 1.4154788e-10 3.3959797e-08 -2.2366884e-08 -1.1168269e-08 -388.79926 0 1413028 -388.79926 -388.79926 1.761239e-08 2.7627e-08 1.1629279e-08 1.3580891e-08 -388.79926 0 Loop time of 0.569692 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796823231 -388.799257668 -388.799257668 Force two-norm initial, final = 0.508485 4.43346e-11 Force max component initial, final = 0.427573 3.29164e-11 Final line search alpha, max atom move = 1 3.29164e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47035 | 0.47035 | 0.47035 | 0.0 | 82.56 Neigh | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.62 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 3.41 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.15 Other | | 0.05826 | | | 10.23 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1413028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413028 -388.8508 -388.8508 -191.59106 -98.862486 -91.086498 -384.82421 -388.8508 0 1413100 -388.85344 -388.85344 3.1954468 16.42941 -8.4137338 1.570664 -388.85344 0 1413200 -388.85351 -388.85351 -0.66256073 3.9762013 -3.9449614 -2.0189222 -388.85351 0 1413300 -388.85351 -388.85351 -0.081199367 -0.17839886 -0.071129288 0.0059300435 -388.85351 0 1413400 -388.85351 -388.85351 -0.70414362 -0.84297215 -0.58177501 -0.6876837 -388.85351 0 1413500 -388.85351 -388.85351 0.005170333 0.012079379 -0.0070380022 0.010469622 -388.85351 0 1413582 -388.85351 -388.85351 1.9105338e-05 0.00020817786 -5.8692074e-06 -0.00014499264 -388.85351 0 Loop time of 0.358491 on 1 procs for 554 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 = -388.850804935 -388.853509791 -388.853509791 Force two-norm initial, final = 0.508906 3.4301e-07 Force max component initial, final = 0.458457 2.47925e-07 Final line search alpha, max atom move = 1 2.47925e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2837 | 0.2837 | 0.2837 | 0.0 | 79.14 Neigh | 0.026049 | 0.026049 | 0.026049 | 0.0 | 7.27 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 3.62 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.14 Other | | 0.0352 | | | 9.82 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1413582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413582 -388.91433 -388.91433 -219.7215 -124.21574 -92.448985 -442.49976 -388.91433 0 1413600 -388.91738 -388.91738 -15.401951 -47.349709 -35.820781 36.964638 -388.91738 0 1413700 -388.91794 -388.91794 8.3680239 6.0396095 17.816188 1.2482745 -388.91794 0 1413800 -388.91795 -388.91795 0.090029638 0.5501924 -0.36043398 0.080330493 -388.91795 0 1413900 -388.91795 -388.91795 0.34663572 0.54103863 0.54550304 -0.046634511 -388.91795 0 1414000 -388.91795 -388.91795 0.22152866 0.7937997 0.13731468 -0.26652841 -388.91795 0 1414100 -388.91795 -388.91795 0.39543028 0.47600076 0.067229568 0.64306052 -388.91795 0 1414200 -388.91795 -388.91795 0.031503883 0.074755786 0.030619427 -0.010863564 -388.91795 0 1414300 -388.91795 -388.91795 0.04338548 0.039983337 0.051064884 0.039108218 -388.91795 0 1414400 -388.91795 -388.91795 1.7081547e-05 -0.0004054853 0.00014332632 0.00031340362 -388.91795 0 1414500 -388.91795 -388.91795 1.2960773e-07 -1.8926675e-06 5.8190374e-07 1.699587e-06 -388.91795 0 1414600 -388.91795 -388.91795 5.2455136e-08 -8.6639118e-08 1.1187569e-07 1.3212884e-07 -388.91795 0 1414700 -388.91795 -388.91795 -5.4823513e-09 -4.1330959e-09 -4.6190165e-08 3.3876207e-08 -388.91795 0 1414711 -388.91795 -388.91795 8.0935414e-09 9.4458463e-09 1.4232894e-08 6.0188363e-10 -388.91795 0 Loop time of 0.729577 on 1 procs for 1129 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.914327022 -388.917951442 -388.917951442 Force two-norm initial, final = 0.586911 2.34162e-11 Force max component initial, final = 0.526982 1.69421e-11 Final line search alpha, max atom move = 1 1.69421e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59634 | 0.59634 | 0.59634 | 0.0 | 81.74 Neigh | 0.031643 | 0.031643 | 0.031643 | 0.0 | 4.34 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 3.46 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.15 Other | | 0.07509 | | | 10.29 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: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 Neighbor list builds = 102 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 : 1414711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414711 -388.99148 -388.99148 -318.71727 -289.14742 -125.26471 -541.73967 -388.99148 0 1414800 -388.99651 -388.99651 -7.7708968 10.917131 3.5347085 -37.76453 -388.99651 0 1414900 -388.99658 -388.99658 -3.5685051 -0.68304426 -7.9638437 -2.0586275 -388.99658 0 1415000 -388.99658 -388.99658 0.27422419 0.48638807 -0.48549524 0.82177976 -388.99658 0 1415100 -388.99658 -388.99658 0.090589402 0.14250152 0.27699473 -0.14772804 -388.99658 0 1415200 -388.99658 -388.99658 -0.029168244 -0.018928187 -0.06366829 -0.0049082548 -388.99658 0 1415300 -388.99658 -388.99658 -0.00073427284 -0.00082384641 -0.0010497577 -0.00032921439 -388.99658 0 1415400 -388.99658 -388.99658 -2.9513102e-06 2.3083089e-06 -9.5994543e-06 -1.5627853e-06 -388.99658 0 1415500 -388.99658 -388.99658 4.116836e-08 5.1835269e-08 3.7606541e-08 3.4063271e-08 -388.99658 0 1415529 -388.99658 -388.99658 2.395675e-09 1.4670873e-09 1.9642384e-09 3.7556993e-09 -388.99658 0 Loop time of 0.54206 on 1 procs for 818 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 = -388.991475295 -388.996581715 -388.996581715 Force two-norm initial, final = 0.779177 1.47641e-11 Force max component initial, final = 0.6449 4.47035e-12 Final line search alpha, max atom move = 1 4.47035e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43477 | 0.43477 | 0.43477 | 0.0 | 80.21 Neigh | 0.032784 | 0.032784 | 0.032784 | 0.0 | 6.05 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 3.50 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.15 Other | | 0.05458 | | | 10.07 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1415529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415529 -389.0814 -389.0814 -328.45118 -203.48456 -83.582651 -698.28632 -389.0814 0 1415600 -389.08844 -389.08844 -18.080906 -53.914332 -28.151888 27.823502 -389.08844 0 1415700 -389.08865 -389.08865 -2.0562051 -10.641125 -5.0795205 9.5520307 -389.08865 0 1415800 -389.08866 -389.08866 -0.14153984 -0.11674698 -0.10927408 -0.19859847 -389.08866 0 1415900 -389.08866 -389.08866 -0.058015406 -0.038365394 -0.058816838 -0.076863987 -389.08866 0 1416000 -389.08866 -389.08866 -0.037911771 -0.040820479 -0.037377415 -0.035537421 -389.08866 0 1416100 -389.08866 -389.08866 -0.004918287 -0.005443154 -0.0040849687 -0.0052267382 -389.08866 0 1416133 -389.08866 -389.08866 -2.0620641e-05 -3.7437309e-05 -2.2555465e-05 -1.8691488e-06 -389.08866 0 Loop time of 0.41901 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081398311 -389.088657556 -389.088657556 Force two-norm initial, final = 0.90361 2.79136e-07 Force max component initial, final = 0.830825 8.02462e-08 Final line search alpha, max atom move = 1 8.02462e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31185 | 0.31185 | 0.31185 | 0.0 | 74.43 Neigh | 0.050985 | 0.050985 | 0.050985 | 0.0 | 12.17 Comm | 0.015943 | 0.015943 | 0.015943 | 0.0 | 3.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.14 Other | | 0.03953 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416133 -389.18392 -389.18392 -291.29981 -95.349156 -43.406867 -735.14341 -389.18392 0 1416200 -389.19061 -389.19061 -51.921063 -34.232887 -52.074554 -69.455747 -389.19061 0 1416300 -389.19087 -389.19087 -0.066351011 0.39313608 1.0992291 -1.6914182 -389.19087 0 1416400 -389.19087 -389.19087 0.004438814 0.16059886 -0.079367013 -0.067915408 -389.19087 0 1416500 -389.19087 -389.19087 -0.64906298 -0.5833402 -0.75876748 -0.60508124 -389.19087 0 1416600 -389.19087 -389.19087 0.0013769441 -0.040662812 0.028305681 0.016487963 -389.19087 0 1416700 -389.19087 -389.19087 -1.2616481e-05 -5.2574262e-05 0.000247627 -0.00023290218 -389.19087 0 1416800 -389.19087 -389.19087 4.0898446e-05 3.0037365e-05 4.9256216e-05 4.3401757e-05 -389.19087 0 1416900 -389.19087 -389.19087 4.9095943e-07 2.6987735e-07 1.0204603e-06 1.8254061e-07 -389.19087 0 1416982 -389.19087 -389.19087 1.1854134e-08 9.6863105e-09 9.2489156e-09 1.6627175e-08 -389.19087 0 Loop time of 0.555658 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183916878 -389.190867923 -389.190867923 Force two-norm initial, final = 0.917743 2.70895e-11 Force max component initial, final = 0.874109 1.97755e-11 Final line search alpha, max atom move = 1 1.97755e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44162 | 0.44162 | 0.44162 | 0.0 | 79.48 Neigh | 0.03676 | 0.03676 | 0.03676 | 0.0 | 6.62 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 3.60 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.15 Other | | 0.05626 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 116 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 : 1416982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416982 -389.28593 -389.28593 -239.27007 -58.318108 -23.975205 -635.51691 -389.28593 0 1417000 -389.29075 -389.29075 36.628937 3.7015841 -2.2528139 108.43804 -389.29075 0 1417100 -389.29145 -389.29145 -2.1337704 -0.20063272 -4.8723227 -1.3283558 -389.29145 0 1417200 -389.29148 -389.29148 -0.34968993 -0.080469132 0.080798304 -1.049399 -389.29148 0 1417300 -389.29148 -389.29148 -0.92992177 -1.333186 -0.45863718 -0.99794214 -389.29148 0 1417400 -389.29148 -389.29148 0.21413612 0.17917957 0.22292624 0.24030254 -389.29148 0 1417500 -389.29148 -389.29148 -0.22780354 -0.3406527 -0.097256923 -0.24550098 -389.29148 0 1417600 -389.29148 -389.29148 0.00039192493 -0.011495344 0.02051163 -0.0078405114 -389.29148 0 1417700 -389.29148 -389.29148 -0.00026025903 0.00016906362 -0.00013939899 -0.00081044173 -389.29148 0 1417712 -389.29148 -389.29148 -0.00073201922 0.00087440251 -0.0011877127 -0.0018827474 -389.29148 0 Loop time of 0.469177 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285932418 -389.291481364 -389.291481364 Force two-norm initial, final = 0.797673 1.87828e-05 Force max component initial, final = 0.755268 4.20531e-06 Final line search alpha, max atom move = 1 4.20531e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37433 | 0.37433 | 0.37433 | 0.0 | 79.78 Neigh | 0.029337 | 0.029337 | 0.029337 | 0.0 | 6.25 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 3.59 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.14 Other | | 0.04783 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 98 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 : 1417712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417712 -389.3742 -389.3742 -233.41489 -120.39738 -76.006583 -503.84072 -389.3742 0 1417800 -389.3783 -389.3783 6.0356002 4.8045952 6.0776686 7.2245367 -389.3783 0 1417900 -389.37833 -389.37833 -0.54332393 -0.54029157 -0.66973975 -0.41994047 -389.37833 0 1418000 -389.37833 -389.37833 -0.014831485 0.087257691 -0.047949613 -0.083802533 -389.37833 0 1418100 -389.37833 -389.37833 0.001870879 0.00055177927 -0.0065600316 0.011620889 -389.37833 0 1418200 -389.37833 -389.37833 0.00014548562 0.00016990052 0.00012328082 0.00014327553 -389.37833 0 1418300 -389.37833 -389.37833 6.2662189e-07 2.0348151e-07 1.4205399e-06 2.5584429e-07 -389.37833 0 1418400 -389.37833 -389.37833 9.4685537e-09 -1.2355217e-08 -6.355219e-08 1.0431307e-07 -389.37833 0 1418500 -389.37833 -389.37833 3.5560009e-08 5.453701e-08 -6.1997391e-09 5.8342756e-08 -389.37833 0 1418560 -389.37833 -389.37833 6.0191594e-10 2.1898084e-09 -2.930906e-09 2.5468454e-09 -389.37833 0 Loop time of 0.584176 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374198806 -389.378332267 -389.378332267 Force two-norm initial, final = 0.661206 9.27211e-12 Force max component initial, final = 0.598563 3.48071e-12 Final line search alpha, max atom move = 1 3.48071e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46535 | 0.46535 | 0.46535 | 0.0 | 79.66 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 6.21 Comm | 0.020841 | 0.020841 | 0.020841 | 0.0 | 3.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.14 Other | | 0.06073 | | | 10.40 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 116 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 : 1418560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418560 -389.43838 -389.43838 -164.63789 -95.348921 -71.205144 -327.35962 -389.43838 0 1418600 -389.44058 -389.44058 -14.466246 5.5946983 -34.821125 -14.172312 -389.44058 0 1418700 -389.44068 -389.44068 -2.607375 -3.7818642 -0.62405137 -3.4162094 -389.44068 0 1418800 -389.44069 -389.44069 -0.10564221 -0.23655218 -0.28671667 0.20634222 -389.44069 0 1418900 -389.44069 -389.44069 0.0046898042 -0.0031922538 0.0031331615 0.014128505 -389.44069 0 1418946 -389.44069 -389.44069 0.0039114379 0.0014400607 0.0032072121 0.0070870408 -389.44069 0 Loop time of 0.257103 on 1 procs for 386 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438379988 -389.440686777 -389.440686777 Force two-norm initial, final = 0.447212 1.00625e-05 Force max component initial, final = 0.388782 8.41734e-06 Final line search alpha, max atom move = 1 8.41734e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.203 | 0.203 | 0.203 | 0.0 | 78.96 Neigh | 0.018003 | 0.018003 | 0.018003 | 0.0 | 7.00 Comm | 0.0092938 | 0.0092938 | 0.0092938 | 0.0 | 3.61 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.14 Other | | 0.02637 | | | 10.26 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1418946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418946 -389.47201 -389.47201 -25.561575 31.520001 -18.036574 -90.168152 -389.47201 0 1419000 -389.47246 -389.47246 -1.6072723 -1.153893 -2.2119119 -1.4560119 -389.47246 0 1419100 -389.47247 -389.47247 0.13772998 0.28460765 0.53544558 -0.40686328 -389.47247 0 1419200 -389.47247 -389.47247 0.32331866 0.39124579 0.47835201 0.10035817 -389.47247 0 1419300 -389.47247 -389.47247 0.33634279 0.28486927 0.20034462 0.52381449 -389.47247 0 1419400 -389.47247 -389.47247 0.0074104309 0.013238636 0.0073812342 0.0016114225 -389.47247 0 1419500 -389.47247 -389.47247 -0.0020173013 -0.00074751493 -0.0026943479 -0.0026100411 -389.47247 0 1419501 -389.47247 -389.47247 0.00028963244 -0.00069668685 0.00079752719 0.00076805697 -389.47247 0 Loop time of 0.369619 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47200589 -389.472466581 -389.472466581 Force two-norm initial, final = 0.142652 2.75034e-06 Force max component initial, final = 0.107061 9.46953e-07 Final line search alpha, max atom move = 1 9.46953e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30409 | 0.30409 | 0.30409 | 0.0 | 82.27 Neigh | 0.012791 | 0.012791 | 0.012791 | 0.0 | 3.46 Comm | 0.012699 | 0.012699 | 0.012699 | 0.0 | 3.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.15 Other | | 0.03936 | | | 10.65 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: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1419501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419501 -389.46963 -389.46963 -26.472879 25.203968 -30.049219 -74.573385 -389.46963 0 1419600 -389.46971 -389.46971 0.081055704 -0.30041512 1.3009973 -0.7574151 -389.46971 0 1419700 -389.46971 -389.46971 -0.087736405 0.15330333 -0.65475992 0.23824737 -389.46971 0 1419800 -389.46971 -389.46971 -0.10951926 -0.20844131 -0.049631002 -0.070485463 -389.46971 0 1419900 -389.46971 -389.46971 0.00060347973 0.0049249816 -0.0056672009 0.0025526585 -389.46971 0 1420000 -389.46971 -389.46971 0.00014312227 0.0011090206 -0.0016975558 0.001017902 -389.46971 0 1420100 -389.46971 -389.46971 -7.911596e-07 6.3598354e-06 -1.4223178e-05 5.4898636e-06 -389.46971 0 1420200 -389.46971 -389.46971 2.9273852e-07 1.9697898e-07 4.5858223e-07 2.2265434e-07 -389.46971 0 1420298 -389.46971 -389.46971 3.4703146e-09 3.0199706e-09 3.8263406e-09 3.5646326e-09 -389.46971 0 Loop time of 0.478106 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469627042 -389.469708013 -389.469708013 Force two-norm initial, final = 0.105516 8.96116e-12 Force max component initial, final = 0.0885422 4.54294e-12 Final line search alpha, max atom move = 1 4.54294e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40513 | 0.40513 | 0.40513 | 0.0 | 84.74 Neigh | 0.0055063 | 0.0055063 | 0.0055063 | 0.0 | 1.15 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 3.28 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.16 Other | | 0.05091 | | | 10.65 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1420298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420298 -389.43481 -389.43481 42.028236 77.127404 -81.16911 130.12641 -389.43481 0 1420300 -389.43487 -389.43487 17.364329 -2.9321987 100.40124 -45.376056 -389.43487 0 1420400 -389.43578 -389.43578 0.3377536 -0.20365831 0.70703745 0.50988165 -389.43578 0 1420500 -389.43578 -389.43578 0.15828466 0.15357689 0.118084 0.2031931 -389.43578 0 1420600 -389.43578 -389.43578 0.26308119 -0.14487144 0.58434957 0.34976544 -389.43578 0 1420700 -389.43578 -389.43578 0.0013818839 0.0021840969 -0.00069751528 0.0026590699 -389.43578 0 1420800 -389.43578 -389.43578 -5.603614e-05 -0.0014077109 -0.00053493588 0.0017745383 -389.43578 0 1420900 -389.43578 -389.43578 -2.0523295e-06 -2.5792273e-06 -2.2234386e-06 -1.3543225e-06 -389.43578 0 1421000 -389.43578 -389.43578 6.2794378e-08 6.2169838e-08 6.4283704e-08 6.1929592e-08 -389.43578 0 1421100 -389.43578 -389.43578 2.3355505e-09 4.738891e-09 -6.8609155e-12 2.2746214e-09 -389.43578 0 1421130 -389.43578 -389.43578 2.0558417e-08 5.9242749e-10 2.3561704e-08 3.7521119e-08 -389.43578 0 Loop time of 0.541831 on 1 procs for 832 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 = -389.434810141 -389.435776803 -389.435776803 Force two-norm initial, final = 0.240444 5.29361e-11 Force max component initial, final = 0.154495 4.45455e-11 Final line search alpha, max atom move = 1 4.45455e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 83.45 Neigh | 0.011921 | 0.011921 | 0.011921 | 0.0 | 2.20 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 3.36 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.15 Other | | 0.05855 | | | 10.81 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: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 Neighbor list builds = 32 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 : 1421130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421130 -389.37358 -389.37358 127.59768 68.609479 -9.6538408 323.83739 -389.37358 0 1421200 -389.37581 -389.37581 30.399831 12.85247 50.735556 27.611466 -389.37581 0 1421300 -389.37584 -389.37584 -0.56787 -0.4975872 -0.64246712 -0.56355567 -389.37584 0 1421400 -389.37584 -389.37584 -0.45752161 -0.67973486 -0.59111017 -0.10171981 -389.37584 0 1421500 -389.37584 -389.37584 -0.0043799159 -0.0012191717 0.023273514 -0.035194091 -389.37584 0 1421600 -389.37584 -389.37584 0.0067637728 0.0082802157 0.0054624874 0.0065486154 -389.37584 0 1421660 -389.37584 -389.37584 -0.00061926874 -0.00038933031 -0.00053637033 -0.00093210557 -389.37584 0 Loop time of 0.345624 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373579909 -389.375835624 -389.375835624 Force two-norm initial, final = 0.435126 1.40147e-06 Force max component initial, final = 0.384506 1.10664e-06 Final line search alpha, max atom move = 1 1.10664e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27547 | 0.27547 | 0.27547 | 0.0 | 79.70 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 6.28 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 3.61 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.14 Other | | 0.03538 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421660 -389.29432 -389.29432 176.61995 35.995314 41.869928 451.99461 -389.29432 0 1421700 -389.2975 -389.2975 -27.977322 -67.735519 13.984065 -30.180513 -389.2975 0 1421800 -389.29765 -389.29765 1.1180195 1.0821839 1.8412806 0.43059397 -389.29765 0 1421900 -389.29765 -389.29765 -0.52421543 -0.33580849 -1.2102946 -0.02654323 -389.29765 0 1422000 -389.29765 -389.29765 -0.55733137 -0.38334659 -0.043240911 -1.2454066 -389.29765 0 1422100 -389.29765 -389.29765 -0.022137146 0.026210555 0.14978695 -0.24240894 -389.29765 0 1422200 -389.29765 -389.29765 0.080331163 0.062263765 0.12663589 0.052093829 -389.29765 0 1422272 -389.29765 -389.29765 -0.028760351 -0.048485465 -0.050417744 0.012622154 -389.29765 0 Loop time of 0.411271 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294315148 -389.297647827 -389.297647827 Force two-norm initial, final = 0.583983 8.62353e-05 Force max component initial, final = 0.53677 5.98894e-05 Final line search alpha, max atom move = 1 5.98894e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32576 | 0.32576 | 0.32576 | 0.0 | 79.21 Neigh | 0.02771 | 0.02771 | 0.02771 | 0.0 | 6.74 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 3.62 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.13 Other | | 0.04228 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 86 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 : 1422272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422272 -389.20597 -389.20597 222.71456 42.793004 80.554022 544.79664 -389.20597 0 1422300 -389.20993 -389.20993 15.544209 8.6786546 29.505917 8.4480548 -389.20993 0 1422400 -389.21016 -389.21016 0.024995074 0.34536486 0.88589681 -1.1562764 -389.21016 0 1422500 -389.21017 -389.21017 0.079001076 0.20003278 -0.03665879 0.073629237 -389.21017 0 1422600 -389.21017 -389.21017 0.18228143 0.46889674 0.24222293 -0.16427538 -389.21017 0 1422700 -389.21017 -389.21017 -0.016187525 -0.069647613 -0.0060637992 0.027148838 -389.21017 0 1422800 -389.21017 -389.21017 -0.041853267 -0.058889723 -0.022295892 -0.044374186 -389.21017 0 1422900 -389.21017 -389.21017 0.042872002 0.037855471 0.053410891 0.037349645 -389.21017 0 1422968 -389.21017 -389.21017 0.0040768297 0.0062790346 0.0040122493 0.0019392052 -389.21017 0 Loop time of 0.450752 on 1 procs for 696 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20597212 -389.210168748 -389.210168748 Force two-norm initial, final = 0.698837 1.6145e-05 Force max component initial, final = 0.647143 7.46195e-06 Final line search alpha, max atom move = 1 7.46195e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36068 | 0.36068 | 0.36068 | 0.0 | 80.02 Neigh | 0.027076 | 0.027076 | 0.027076 | 0.0 | 6.01 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 3.57 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.14 Other | | 0.04619 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422968 -389.11784 -389.11784 248.40663 77.166575 99.588279 568.46504 -389.11784 0 1423000 -389.1219 -389.1219 -36.683631 -39.079536 -35.895394 -35.075962 -389.1219 0 1423100 -389.12219 -389.12219 0.81887699 4.1627627 -2.0177829 0.31165116 -389.12219 0 1423200 -389.1222 -389.1222 0.15075207 0.82020818 -0.55760631 0.18965433 -389.1222 0 1423300 -389.1222 -389.1222 0.10015931 0.30126067 0.16908515 -0.16986788 -389.1222 0 1423400 -389.1222 -389.1222 0.0062153671 0.007719909 0.010918161 8.0307094e-06 -389.1222 0 1423446 -389.1222 -389.1222 0.0044495567 0.0021151953 0.01018378 0.0010496945 -389.1222 0 Loop time of 0.317029 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117838509 -389.122198215 -389.122198215 Force two-norm initial, final = 0.731353 2.18054e-05 Force max component initial, final = 0.675481 1.2106e-05 Final line search alpha, max atom move = 1 1.2106e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24962 | 0.24962 | 0.24962 | 0.0 | 78.74 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 7.53 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 3.59 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.14 Other | | 0.03161 | | | 9.97 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423446 -389.18425 -389.18425 -164.97471 -15.425702 -117.48513 -362.01329 -389.18425 0 1423500 -389.18616 -389.18616 4.7277422 4.7252508 3.0401467 6.4178291 -389.18616 0 1423600 -389.18624 -389.18624 2.2812402 5.7575643 -1.0047075 2.0908637 -389.18624 0 1423700 -389.18624 -389.18624 1.0175908 2.171794 1.0927689 -0.21179045 -389.18624 0 1423800 -389.18624 -389.18624 -2.1856011 1.6349473 -3.4034118 -4.7883388 -389.18624 0 1423900 -389.18624 -389.18624 0.50762082 0.87847622 0.22542264 0.41896358 -389.18624 0 1424000 -389.18624 -389.18624 0.27023291 0.54137034 0.23493138 0.034397008 -389.18624 0 1424100 -389.18624 -389.18624 0.093949589 0.10017141 0.059715653 0.1219617 -389.18624 0 1424200 -389.18624 -389.18624 -0.0023672222 0.0017407359 -0.0055015383 -0.0033408642 -389.18624 0 1424249 -389.18624 -389.18624 0.0051093622 0.0068379102 0.00216689 0.0063232863 -389.18624 0 Loop time of 0.538063 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184248043 -389.186244662 -389.186244662 Force two-norm initial, final = 0.476191 1.32342e-05 Force max component initial, final = 0.430334 8.12531e-06 Final line search alpha, max atom move = 1 8.12531e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4417 | 0.4417 | 0.4417 | 0.0 | 82.09 Neigh | 0.020181 | 0.020181 | 0.020181 | 0.0 | 3.75 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 3.45 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.15 Other | | 0.05668 | | | 10.53 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1424249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424249 -389.10652 -389.10652 222.26142 80.172999 94.768144 491.84313 -389.10652 0 1424300 -389.1096 -389.1096 -10.200076 -18.230751 -2.9091363 -9.4603422 -389.1096 0 1424400 -389.10973 -389.10973 1.2235622 -0.475493 4.4274303 -0.28125073 -389.10973 0 1424500 -389.10973 -389.10973 0.9229604 0.99160667 1.7530265 0.024248075 -389.10973 0 1424600 -389.10973 -389.10973 1.115926 0.85198094 2.052676 0.4431212 -389.10973 0 1424700 -389.10973 -389.10973 -0.4355633 -0.48695612 -0.33220396 -0.48752982 -389.10973 0 1424800 -389.10973 -389.10973 -0.035344329 -0.031509167 -0.045117026 -0.029406793 -389.10973 0 1424900 -389.10973 -389.10973 -4.2248777e-06 0.00016039345 -4.3153477e-05 -0.0001299146 -389.10973 0 1424949 -389.10973 -389.10973 3.7067656e-05 4.3048251e-05 2.1103908e-05 4.7050808e-05 -389.10973 0 Loop time of 0.441303 on 1 procs for 700 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 = -389.106521043 -389.109731413 -389.109731413 Force two-norm initial, final = 0.635163 7.98896e-08 Force max component initial, final = 0.5845 5.59115e-08 Final line search alpha, max atom move = 1 5.59115e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.351 | 0.351 | 0.351 | 0.0 | 79.54 Neigh | 0.029863 | 0.029863 | 0.029863 | 0.0 | 6.77 Comm | 0.015793 | 0.015793 | 0.015793 | 0.0 | 3.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.14 Other | | 0.0439 | | | 9.95 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 96 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 : 1424949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424949 -389.0425 -389.0425 220.05379 124.15353 82.544089 453.46376 -389.0425 0 1425000 -389.04504 -389.04504 -5.357396 0.47585377 -9.2829803 -7.2650615 -389.04504 0 1425100 -389.0452 -389.0452 -50.274432 -45.940069 -61.912139 -42.971088 -389.0452 0 1425200 -389.04521 -389.04521 1.9284142 2.0355556 1.4047227 2.3449642 -389.04521 0 1425300 -389.04521 -389.04521 -0.011924131 -0.0012796704 -0.010305465 -0.024187257 -389.04521 0 1425400 -389.04521 -389.04521 0.00027022199 0.00069044672 0.00041600451 -0.00029578524 -389.04521 0 1425500 -389.04521 -389.04521 3.802305e-07 -1.2917244e-05 2.812473e-06 1.1245463e-05 -389.04521 0 1425600 -389.04521 -389.04521 -1.3400843e-07 3.8865113e-07 -3.0192024e-07 -4.8875619e-07 -389.04521 0 1425700 -389.04521 -389.04521 -5.316619e-09 -5.7460031e-09 -2.8541835e-08 1.8337981e-08 -389.04521 0 1425756 -389.04521 -389.04521 1.0639991e-08 4.9787247e-08 1.9437285e-08 -3.7304559e-08 -389.04521 0 Loop time of 0.555558 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042495855 -389.045214583 -389.045214583 Force two-norm initial, final = 0.593309 7.77075e-11 Force max component initial, final = 0.539081 5.92053e-11 Final line search alpha, max atom move = 1 5.92053e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44335 | 0.44335 | 0.44335 | 0.0 | 79.80 Neigh | 0.034442 | 0.034442 | 0.034442 | 0.0 | 6.20 Comm | 0.019671 | 0.019671 | 0.019671 | 0.0 | 3.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.14 Other | | 0.05716 | | | 10.29 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 100 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 : 1425756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425756 -388.99297 -388.99297 99.486299 -53.762466 23.073154 329.14821 -388.99297 0 1425800 -388.99427 -388.99427 -6.7647669 -8.3640438 -1.8356091 -10.094648 -388.99427 0 1425900 -388.99438 -388.99438 -0.86305625 -2.5597211 1.0261668 -1.0556144 -388.99438 0 1426000 -388.99438 -388.99438 -0.011873194 0.017857543 -0.029430161 -0.024046963 -388.99438 0 1426100 -388.99438 -388.99438 -0.022918559 -0.097864084 -0.0009966419 0.030105047 -388.99438 0 1426200 -388.99438 -388.99438 -3.138331e-07 1.3305577e-05 5.9599498e-06 -2.0207027e-05 -388.99438 0 1426205 -388.99438 -388.99438 2.1574596e-05 6.8676148e-05 4.4928774e-05 -4.8881134e-05 -388.99438 0 Loop time of 0.305113 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992973774 -388.994383157 -388.994383157 Force two-norm initial, final = 0.414923 1.27062e-07 Force max component initial, final = 0.391445 8.17e-08 Final line search alpha, max atom move = 1 8.17e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24498 | 0.24498 | 0.24498 | 0.0 | 80.29 Neigh | 0.017111 | 0.017111 | 0.017111 | 0.0 | 5.61 Comm | 0.010737 | 0.010737 | 0.010737 | 0.0 | 3.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.14 Other | | 0.03176 | | | 10.41 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1426205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426205 -388.95436 -388.95436 97.726361 8.2938802 2.5494769 282.33573 -388.95436 0 1426300 -388.95535 -388.95535 -0.79895901 -1.7159491 -0.73815842 0.057230487 -388.95535 0 1426400 -388.95537 -388.95537 0.29998845 1.4683072 -0.61863151 0.050289663 -388.95537 0 1426500 -388.95537 -388.95537 -0.31740656 -0.32769398 -0.44433479 -0.18019092 -388.95537 0 1426600 -388.95537 -388.95537 -0.017436189 -0.018931905 -0.018590492 -0.014786171 -388.95537 0 1426667 -388.95537 -388.95537 0.0027508199 0.0027680316 0.0031021333 0.0023822948 -388.95537 0 Loop time of 0.314988 on 1 procs for 462 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954363001 -388.955366802 -388.955366802 Force two-norm initial, final = 0.348854 6.02749e-06 Force max component initial, final = 0.335845 3.69129e-06 Final line search alpha, max atom move = 1 3.69129e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2403 | 0.2403 | 0.2403 | 0.0 | 76.29 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 10.20 Comm | 0.011556 | 0.011556 | 0.011556 | 0.0 | 3.67 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.14 Other | | 0.03049 | | | 9.68 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426667 -388.93047 -388.93047 166.21208 184.84192 18.011863 295.78245 -388.93047 0 1426700 -388.93133 -388.93133 23.791426 16.662776 47.072521 7.6389798 -388.93133 0 1426800 -388.93153 -388.93153 -1.2364231 -2.0358973 -0.67064647 -1.0027256 -388.93153 0 1426900 -388.93154 -388.93154 -0.53465469 -1.4673292 0.28209175 -0.41872662 -388.93154 0 1427000 -388.93154 -388.93154 -1.4758716 -1.5024724 -1.4302597 -1.4948827 -388.93154 0 1427098 -388.93154 -388.93154 0.034177681 0.0020468885 0.087206993 0.013279162 -388.93154 0 Loop time of 0.282477 on 1 procs for 431 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 = -388.930465526 -388.931537145 -388.931537145 Force two-norm initial, final = 0.424045 0.000117777 Force max component initial, final = 0.351917 0.000103812 Final line search alpha, max atom move = 1 0.000103812 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22389 | 0.22389 | 0.22389 | 0.0 | 79.26 Neigh | 0.018905 | 0.018905 | 0.018905 | 0.0 | 6.69 Comm | 0.010127 | 0.010127 | 0.010127 | 0.0 | 3.58 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.15 Other | | 0.02906 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 1427098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427098 -388.92411 -388.92411 123.07473 121.42442 20.784893 227.01487 -388.92411 0 1427100 -388.92414 -388.92414 -9.9895222 -8.709858 -2.1828398 -19.075869 -388.92414 0 1427200 -388.92459 -388.92459 -1.1882097 -1.8528614 -0.51140557 -1.2003622 -388.92459 0 1427300 -388.92463 -388.92463 2.4511402 3.1646997 1.2907285 2.8979925 -388.92463 0 1427400 -388.92463 -388.92463 -0.64859739 -0.74509933 -0.72179888 -0.47889397 -388.92463 0 1427500 -388.92463 -388.92463 -0.0070493041 0.0025524322 -0.011281009 -0.012419336 -388.92463 0 1427600 -388.92463 -388.92463 0.033578641 0.038098511 0.032974957 0.029662455 -388.92463 0 1427700 -388.92463 -388.92463 -5.794024e-07 -2.4630359e-06 -7.3716591e-06 8.0964877e-06 -388.92463 0 1427800 -388.92463 -388.92463 4.6635157e-07 4.5863133e-06 -3.1880293e-06 7.7070459e-10 -388.92463 0 1427900 -388.92463 -388.92463 4.3322454e-09 7.8838663e-08 -6.8381491e-08 2.539564e-09 -388.92463 0 1428000 -388.92463 -388.92463 2.8645683e-09 2.783436e-09 2.4907739e-09 3.3194951e-09 -388.92463 0 1428049 -388.92463 -388.92463 -4.8281658e-09 -8.4876006e-09 -5.5635323e-09 -4.3336433e-10 -388.92463 0 Loop time of 0.575707 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.92410607 -388.924626264 -388.924626264 Force two-norm initial, final = 0.310745 1.33372e-11 Force max component initial, final = 0.270191 1.01038e-11 Final line search alpha, max atom move = 1 1.01038e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48276 | 0.48276 | 0.48276 | 0.0 | 83.86 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 2.19 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 3.36 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.15 Other | | 0.05996 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1428049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428049 -388.92876 -388.92876 -43.320705 -60.786196 -15.226397 -53.94952 -388.92876 0 1428100 -388.92882 -388.92882 -0.20698667 -0.24701569 -1.0496145 0.6756702 -388.92882 0 1428200 -388.92882 -388.92882 0.0039701401 0.001813625 -0.0032672559 0.013364051 -388.92882 0 1428300 -388.92882 -388.92882 -0.016734981 -0.016242545 -0.020444792 -0.013517607 -388.92882 0 1428400 -388.92882 -388.92882 -9.1471418e-05 -0.00010176234 -0.00013591454 -3.6737368e-05 -388.92882 0 1428444 -388.92882 -388.92882 8.9643819e-06 0.00014430163 9.7791487e-07 -0.0001183864 -388.92882 0 Loop time of 0.238432 on 1 procs for 395 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 = -388.928757017 -388.928817038 -388.928817038 Force two-norm initial, final = 0.101448 2.25669e-07 Force max component initial, final = 0.072367 1.71793e-07 Final line search alpha, max atom move = 1 1.71793e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20452 | 0.20452 | 0.20452 | 0.0 | 85.78 Neigh | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.26 Comm | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 3.20 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.16 Other | | 0.02523 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 1428444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428444 -388.94649 -388.94649 -153.22113 -207.60921 -28.897316 -223.15687 -388.94649 0 1428500 -388.94713 -388.94713 -3.1685159 -2.2996968 -2.6037821 -4.6020689 -388.94713 0 1428600 -388.94714 -388.94714 -0.12641893 0.048971657 -1.3138846 0.88565611 -388.94714 0 1428700 -388.94714 -388.94714 -0.24599392 -0.66922466 0.5522921 -0.62104919 -388.94714 0 1428796 -388.94714 -388.94714 -0.00082159603 -0.0017769453 -0.00091252402 0.00022468124 -388.94714 0 Loop time of 0.227085 on 1 procs for 352 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 = -388.946492894 -388.947144196 -388.947144196 Force two-norm initial, final = 0.372078 5.8542e-06 Force max component initial, final = 0.265653 2.11529e-06 Final line search alpha, max atom move = 1 2.11529e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18381 | 0.18381 | 0.18381 | 0.0 | 80.94 Neigh | 0.012307 | 0.012307 | 0.012307 | 0.0 | 5.42 Comm | 0.0078452 | 0.0078452 | 0.0078452 | 0.0 | 3.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.14 Other | | 0.02275 | | | 10.02 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1428796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428796 -388.97815 -388.97815 -84.899394 -36.02069 -12.846945 -205.83055 -388.97815 0 1428800 -388.97833 -388.97833 -263.70275 -319.45657 -372.78306 -98.86862 -388.97833 0 1428900 -388.97876 -388.97876 -1.3114 -0.076398679 -2.0464188 -1.8113825 -388.97876 0 1429000 -388.97876 -388.97876 -0.50959654 -0.28481638 -0.33658572 -0.90738752 -388.97876 0 1429100 -388.97876 -388.97876 -0.0031888806 -0.0016065015 -0.0037447945 -0.0042153457 -388.97876 0 1429200 -388.97876 -388.97876 -0.00015975263 -0.00036309253 0.00032510049 -0.00044126587 -388.97876 0 1429300 -388.97876 -388.97876 -5.7247607e-07 -8.4858596e-07 -8.7178125e-07 2.9390073e-09 -388.97876 0 1429400 -388.97876 -388.97876 -5.8928606e-09 -1.4148371e-08 2.9675505e-09 -6.4977612e-09 -388.97876 0 1429452 -388.97876 -388.97876 7.339139e-09 3.5552873e-09 1.3160216e-08 5.3019138e-09 -388.97876 0 Loop time of 0.43408 on 1 procs for 656 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.978151011 -388.978762844 -388.978762844 Force two-norm initial, final = 0.261439 2.06216e-11 Force max component initial, final = 0.244969 1.56594e-11 Final line search alpha, max atom move = 1 1.56594e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35505 | 0.35505 | 0.35505 | 0.0 | 81.79 Neigh | 0.0186 | 0.0186 | 0.0186 | 0.0 | 4.28 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 3.41 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.14 Other | | 0.04486 | | | 10.33 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 1429452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429452 -389.0194 -389.0194 -63.211827 57.302883 -21.973279 -224.96509 -389.0194 0 1429500 -389.02018 -389.02018 3.1584773 3.4182953 3.3177829 2.7393536 -389.02018 0 1429600 -389.02021 -389.02021 0.47580677 0.38231583 1.2164439 -0.17133946 -389.02021 0 1429700 -389.02021 -389.02021 0.93767453 1.1549831 1.2705002 0.38754032 -389.02021 0 1429800 -389.02022 -389.02022 0.75166799 0.70739818 0.96662287 0.58098292 -389.02022 0 1429900 -389.02022 -389.02022 0.0080192336 -0.082085694 0.09670957 0.0094338247 -389.02022 0 1429956 -389.02022 -389.02022 0.0007526198 0.00059005388 0.00033791101 0.0013298945 -389.02022 0 Loop time of 0.352626 on 1 procs for 504 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 = -389.019401974 -389.02021576 -389.02021576 Force two-norm initial, final = 0.293039 2.7249e-06 Force max component initial, final = 0.267704 1.58272e-06 Final line search alpha, max atom move = 1 1.58272e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28192 | 0.28192 | 0.28192 | 0.0 | 79.95 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 5.89 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 3.71 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.15 Other | | 0.03626 | | | 10.28 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: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429956 -389.07013 -389.07013 -200.8649 -175.09289 -81.610022 -345.89178 -389.07013 0 1430000 -389.07198 -389.07198 -40.685865 -77.407193 -14.999349 -29.651054 -389.07198 0 1430100 -389.07205 -389.07205 0.50540309 -0.78333631 0.89740809 1.4021375 -389.07205 0 1430200 -389.07205 -389.07205 0.28364399 0.13066212 0.32498172 0.39528814 -389.07205 0 1430300 -389.07205 -389.07205 -0.1683134 -0.29202768 0.11020112 -0.32311363 -389.07205 0 1430400 -389.07205 -389.07205 -0.021611158 -0.018498992 -0.024955291 -0.021379191 -389.07205 0 1430500 -389.07205 -389.07205 -0.0015568432 -0.0061559503 0.0028165928 -0.0013311721 -389.07205 0 1430600 -389.07205 -389.07205 -0.0010966752 0.0017779999 -0.0038677443 -0.0012002812 -389.07205 0 1430700 -389.07205 -389.07205 -2.16274e-06 2.223647e-05 4.3900362e-05 -7.2625052e-05 -389.07205 0 1430800 -389.07205 -389.07205 -4.0967032e-08 -1.7126639e-07 8.2905089e-08 -3.4539795e-08 -389.07205 0 1430863 -389.07205 -389.07205 -2.6919361e-09 8.257634e-09 -1.147575e-08 -4.8576929e-09 -389.07205 0 Loop time of 0.615082 on 1 procs for 907 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070129388 -389.072047217 -389.072047217 Force two-norm initial, final = 0.492685 1.90599e-11 Force max component initial, final = 0.411557 1.36493e-11 Final line search alpha, max atom move = 1 1.36493e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50378 | 0.50378 | 0.50378 | 0.0 | 81.90 Neigh | 0.025522 | 0.025522 | 0.025522 | 0.0 | 4.15 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.39 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.15 Other | | 0.06387 | | | 10.38 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1430863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430863 -389.13203 -389.13203 -194.2654 -130.66387 -83.565021 -368.5673 -389.13203 0 1430900 -389.13424 -389.13424 51.577636 28.590806 62.047707 64.094394 -389.13424 0 1431000 -389.13434 -389.13434 6.5969284 3.9202095 15.630676 0.23989977 -389.13434 0 1431100 -389.13434 -389.13434 -1.8486628 -1.6375945 -2.1804051 -1.7279889 -389.13434 0 1431200 -389.13434 -389.13434 0.16915474 0.097659028 0.25679882 0.15300639 -389.13434 0 1431300 -389.13434 -389.13434 -0.14734275 -0.31086007 -0.030615414 -0.10055278 -389.13434 0 1431400 -389.13434 -389.13434 -0.01320395 -0.012299674 -0.016292139 -0.011020038 -389.13434 0 1431500 -389.13434 -389.13434 -0.049857969 -0.0011561345 -0.088067955 -0.060349817 -389.13434 0 1431600 -389.13434 -389.13434 -0.00036565625 -0.00024781295 8.6228462e-05 -0.00093538425 -389.13434 0 1431604 -389.13434 -389.13434 -0.02129102 -0.048119868 -0.024483455 0.0087302628 -389.13434 0 Loop time of 0.47168 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 = -389.132033351 -389.134340897 -389.134340897 Force two-norm initial, final = 0.502103 6.5165e-05 Force max component initial, final = 0.438404 5.7225e-05 Final line search alpha, max atom move = 1 5.7225e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38331 | 0.38331 | 0.38331 | 0.0 | 81.26 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 5.10 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.43 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.15 Other | | 0.04731 | | | 10.03 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1431604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431604 -389.19937 -389.19937 -232.76594 -123.29995 -91.154531 -483.84335 -389.19937 0 1431700 -389.20308 -389.20308 -21.029072 -35.367271 -2.2906524 -25.429292 -389.20308 0 1431800 -389.20311 -389.20311 -0.42026105 -0.52955162 -0.42535529 -0.30587623 -389.20311 0 1431900 -389.20311 -389.20311 0.32361005 0.63484992 0.0381309 0.29784932 -389.20311 0 1432000 -389.20311 -389.20311 -0.1721217 -0.10274224 -0.2248199 -0.18880296 -389.20311 0 1432100 -389.20311 -389.20311 0.0019680706 0.0019337901 0.0014547689 0.0025156528 -389.20311 0 1432200 -389.20311 -389.20311 -0.0001215067 -0.00010582966 0.00027356992 -0.00053226035 -389.20311 0 1432300 -389.20311 -389.20311 1.5600984e-06 -1.7793831e-06 1.7185357e-06 4.7411426e-06 -389.20311 0 1432400 -389.20311 -389.20311 1.1727448e-09 1.3945961e-08 -5.8258691e-09 -4.6018573e-09 -389.20311 0 1432500 -389.20311 -389.20311 -7.5655218e-09 1.3599335e-08 -2.1429017e-08 -1.4866884e-08 -389.20311 0 1432543 -389.20311 -389.20311 1.05727e-08 1.3215533e-08 3.9226991e-09 1.4579869e-08 -389.20311 0 Loop time of 0.633457 on 1 procs for 939 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 = -389.199366362 -389.203109287 -389.203109287 Force two-norm initial, final = 0.630451 2.50641e-11 Force max component initial, final = 0.575355 1.73389e-11 Final line search alpha, max atom move = 1 1.73389e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51628 | 0.51628 | 0.51628 | 0.0 | 81.50 Neigh | 0.028064 | 0.028064 | 0.028064 | 0.0 | 4.43 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 3.45 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.14 Other | | 0.0662 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1432543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432543 -389.2727 -389.2727 -281.89621 -124.44938 -91.557228 -629.682 -389.2727 0 1432600 -389.27723 -389.27723 52.650043 60.458527 84.268896 13.222706 -389.27723 0 1432700 -389.27748 -389.27748 -25.960875 -28.892784 -34.268725 -14.721116 -389.27748 0 1432800 -389.27749 -389.27749 0.33961366 0.50986125 0.56069901 -0.051719282 -389.27749 0 1432900 -389.27749 -389.27749 -0.0027561037 -0.20127622 -0.72299637 0.91600428 -389.27749 0 1433000 -389.27749 -389.27749 -0.024225905 -0.039917779 -0.016676955 -0.01608298 -389.27749 0 1433100 -389.27749 -389.27749 -7.9696217e-05 -0.00025406131 0.00015543758 -0.00014046492 -389.27749 0 1433200 -389.27749 -389.27749 -9.4102117e-07 1.0324295e-06 3.5210962e-06 -7.3765892e-06 -389.27749 0 Loop time of 0.464368 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272701047 -389.277491871 -389.277491871 Force two-norm initial, final = 0.796715 9.82665e-09 Force max component initial, final = 0.748449 8.76931e-09 Final line search alpha, max atom move = 1 8.76931e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36288 | 0.36288 | 0.36288 | 0.0 | 78.14 Neigh | 0.037117 | 0.037117 | 0.037117 | 0.0 | 7.99 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 3.62 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.04683 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1433200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433200 -389.34413 -389.34413 -205.70765 -72.344912 -55.399264 -489.37876 -389.34413 0 1433300 -389.34733 -389.34733 13.398105 15.697034 10.815533 13.681749 -389.34733 0 1433400 -389.34734 -389.34734 0.63005424 -0.016221214 1.4452462 0.46113774 -389.34734 0 1433500 -389.34734 -389.34734 -0.80620902 -0.51876778 -2.8445511 0.94469179 -389.34734 0 1433600 -389.34734 -389.34734 0.030940155 0.30535533 -0.1373433 -0.075191559 -389.34734 0 1433700 -389.34734 -389.34734 -0.19074195 -0.17299825 -0.18613988 -0.21308771 -389.34734 0 1433800 -389.34734 -389.34734 -0.006182662 0.079305142 0.017937217 -0.11579035 -389.34734 0 1433900 -389.34734 -389.34734 -0.019163317 -0.046135696 0.001595068 -0.012949324 -389.34734 0 1434000 -389.34734 -389.34734 -0.00061669612 -0.00064838926 -0.00060669746 -0.00059500163 -389.34734 0 1434100 -389.34734 -389.34734 1.3054914e-05 1.3246385e-05 1.3072761e-05 1.2845598e-05 -389.34734 0 1434200 -389.34734 -389.34734 -7.7256978e-08 -8.4495594e-08 5.3477406e-08 -2.0075275e-07 -389.34734 0 1434262 -389.34734 -389.34734 9.368792e-10 4.1180667e-09 4.9333565e-09 -6.2407856e-09 -389.34734 0 Loop time of 0.692679 on 1 procs for 1062 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 = -389.344125135 -389.347343486 -389.347343486 Force two-norm initial, final = 0.61812 1.74202e-11 Force max component initial, final = 0.581412 7.41553e-12 Final line search alpha, max atom move = 1 7.41553e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57353 | 0.57353 | 0.57353 | 0.0 | 82.80 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 3.30 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 3.37 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.14 Other | | 0.07182 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1434262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434262 -389.40023 -389.40023 -129.3307 -62.969623 -9.4735183 -315.54895 -389.40023 0 1434300 -389.40193 -389.40193 -31.719179 -39.810132 -30.525742 -24.821663 -389.40193 0 1434400 -389.40201 -389.40201 0.18207172 0.28472957 0.81342141 -0.55193581 -389.40201 0 1434500 -389.40202 -389.40202 0.17656544 0.025549725 0.23424237 0.26990423 -389.40202 0 1434600 -389.40202 -389.40202 0.017715928 0.083723108 -0.12650589 0.095930564 -389.40202 0 1434700 -389.40202 -389.40202 -0.01422285 -0.013329084 -0.015352414 -0.013987053 -389.40202 0 1434800 -389.40202 -389.40202 -0.00060302446 -0.00057449586 -0.00028213065 -0.00095244688 -389.40202 0 1434900 -389.40202 -389.40202 -1.1260319e-05 -2.2245724e-05 2.1472487e-05 -3.3007719e-05 -389.40202 0 1435000 -389.40202 -389.40202 -1.8613249e-08 1.9038365e-07 -6.0266803e-07 3.5644464e-07 -389.40202 0 1435048 -389.40202 -389.40202 -4.4348282e-08 -7.0512528e-08 -7.3344979e-08 1.081266e-08 -389.40202 0 Loop time of 0.509399 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400231835 -389.402015511 -389.402015511 Force two-norm initial, final = 0.407952 1.23164e-10 Force max component initial, final = 0.374773 8.70895e-11 Final line search alpha, max atom move = 1 8.70895e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42584 | 0.42584 | 0.42584 | 0.0 | 83.60 Neigh | 0.013678 | 0.013678 | 0.013678 | 0.0 | 2.69 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 3.27 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.16 Other | | 0.05228 | | | 10.26 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1435048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435048 -389.43253 -389.43253 -30.292703 -40.344023 53.011154 -103.54524 -389.43253 0 1435100 -389.43307 -389.43307 -0.92702855 -0.69236279 -1.1784544 -0.91026843 -389.43307 0 1435200 -389.43308 -389.43308 1.4229904 2.2454777 0.22093968 1.8025539 -389.43308 0 1435300 -389.43308 -389.43308 0.26125577 0.24584804 0.31459525 0.22332401 -389.43308 0 1435400 -389.43308 -389.43308 0.04919871 0.23298601 -0.11626194 0.030872064 -389.43308 0 1435500 -389.43308 -389.43308 0.022866056 0.019762084 0.033225593 0.015610491 -389.43308 0 1435600 -389.43308 -389.43308 0.00055159497 0.0015400718 0.0029691468 -0.0028544337 -389.43308 0 1435700 -389.43308 -389.43308 4.7387845e-05 5.272565e-05 4.9834172e-05 3.9603713e-05 -389.43308 0 1435800 -389.43308 -389.43308 9.1525962e-06 1.0447426e-05 1.0577352e-05 6.4330098e-06 -389.43308 0 1435900 -389.43308 -389.43308 -1.2029484e-07 -7.0628222e-08 -1.6963263e-07 -1.2062366e-07 -389.43308 0 1435945 -389.43308 -389.43308 -1.0799085e-09 8.1392096e-10 -2.3244674e-09 -1.729179e-09 -389.43308 0 Loop time of 0.5542 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43253372 -389.433083357 -389.433083357 Force two-norm initial, final = 0.169263 5.61155e-12 Force max component initial, final = 0.122954 2.75981e-12 Final line search alpha, max atom move = 1 2.75981e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47087 | 0.47087 | 0.47087 | 0.0 | 84.96 Neigh | 0.0069735 | 0.0069735 | 0.0069735 | 0.0 | 1.26 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 3.28 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.16 Other | | 0.05714 | | | 10.31 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1435945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435945 -389.43807 -389.43807 35.694311 41.911268 102.91618 -37.744517 -389.43807 0 1436000 -389.43809 -389.43809 -0.57481292 0.78208832 -1.8596964 -0.64683064 -389.43809 0 1436100 -389.43809 -389.43809 -0.48829155 -0.35919676 -0.21848797 -0.88718993 -389.43809 0 1436200 -389.43809 -389.43809 -0.19104027 -0.35225255 -0.40288838 0.18202011 -389.43809 0 1436300 -389.43809 -389.43809 0.0058521895 0.03048684 0.0033927152 -0.016322987 -389.43809 0 1436400 -389.43809 -389.43809 0.0011901483 -0.00072931961 0.004046113 0.00025365141 -389.43809 0 1436500 -389.43809 -389.43809 -9.7959394e-05 -0.000107404 -0.0001008721 -8.5602082e-05 -389.43809 0 1436600 -389.43809 -389.43809 3.0770329e-07 1.3041466e-07 3.2588208e-07 4.6681314e-07 -389.43809 0 1436680 -389.43809 -389.43809 -3.082136e-07 -2.6245955e-07 -3.4909533e-07 -3.1308591e-07 -389.43809 0 Loop time of 0.464179 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 = -389.438068284 -389.438085338 -389.438085338 Force two-norm initial, final = 0.139545 6.43441e-10 Force max component initial, final = 0.122199 4.14473e-10 Final line search alpha, max atom move = 1 4.14473e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39729 | 0.39729 | 0.39729 | 0.0 | 85.59 Neigh | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.49 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 3.18 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.14 Other | | 0.04904 | | | 10.57 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1436680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436680 -389.41274 -389.41274 59.242542 28.950411 79.423622 69.353593 -389.41274 0 1436700 -389.41343 -389.41343 5.4813121 -10.273149 15.382037 11.335048 -389.41343 0 1436800 -389.41343 -389.41343 -0.18939563 -0.12009479 -0.34929122 -0.098800876 -389.41343 0 1436900 -389.41343 -389.41343 -0.33467397 -0.011833489 -0.58680834 -0.40538007 -389.41343 0 1437000 -389.41343 -389.41343 -0.125716 -0.078666417 -0.15086508 -0.1476165 -389.41343 0 1437100 -389.41343 -389.41343 -0.025270286 -0.030486429 -0.098215385 0.052890957 -389.41343 0 1437200 -389.41343 -389.41343 -0.0058092768 -0.0055085886 -0.010076538 -0.0018427041 -389.41343 0 1437300 -389.41343 -389.41343 -0.0054043748 -0.0055549586 -0.0055711935 -0.0050869724 -389.41343 0 1437400 -389.41343 -389.41343 -0.00026047624 -0.00026315789 -0.00024622596 -0.00027204488 -389.41343 0 1437500 -389.41343 -389.41343 3.8013381e-09 -5.5184096e-08 -7.4275768e-08 1.4086388e-07 -389.41343 0 1437600 -389.41343 -389.41343 1.2270385e-09 5.8088074e-09 4.7187407e-09 -6.8464327e-09 -389.41343 0 1437681 -389.41343 -389.41343 5.5084679e-10 1.1028944e-09 -2.4626346e-10 7.9590943e-10 -389.41343 0 Loop time of 0.636298 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412742514 -389.413434048 -389.413434048 Force two-norm initial, final = 0.170859 3.55596e-12 Force max component initial, final = 0.0943081 1.30972e-12 Final line search alpha, max atom move = 1 1.30972e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54456 | 0.54456 | 0.54456 | 0.0 | 85.58 Neigh | 0.0027201 | 0.0027201 | 0.0027201 | 0.0 | 0.43 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 3.20 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.15 Other | | 0.06756 | | | 10.62 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: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1437681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437681 -389.3542 -389.3542 187.00644 143.65243 63.379643 353.98725 -389.3542 0 1437700 -389.35665 -389.35665 -95.436768 -87.575978 -66.80843 -131.9259 -389.35665 0 1437800 -389.35678 -389.35678 -8.8756511 -16.610168 -8.8659367 -1.1508488 -389.35678 0 1437900 -389.35679 -389.35679 -0.092355313 -0.11872621 -0.083546532 -0.074793194 -389.35679 0 1438000 -389.35679 -389.35679 -0.1498894 -0.14675629 -0.19404265 -0.10886924 -389.35679 0 1438100 -389.35679 -389.35679 -0.02095567 -0.019280695 -0.022587738 -0.020998578 -389.35679 0 1438102 -389.35679 -389.35679 5.440838e-05 -0.0017915638 0.0019293254 2.5463528e-05 -389.35679 0 Loop time of 0.314347 on 1 procs for 421 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 = -389.354199544 -389.356785608 -389.356785608 Force two-norm initial, final = 0.503174 4.2437e-06 Force max component initial, final = 0.420353 2.29149e-06 Final line search alpha, max atom move = 1 2.29149e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24972 | 0.24972 | 0.24972 | 0.0 | 79.44 Neigh | 0.020725 | 0.020725 | 0.020725 | 0.0 | 6.59 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 3.48 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.14 Other | | 0.03244 | | | 10.32 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1438102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438102 -389.26891 -389.26891 270.54284 175.32871 81.443914 554.85589 -389.26891 0 1438200 -389.27354 -389.27354 8.6027099 17.099438 4.420325 4.2883664 -389.27354 0 1438300 -389.27355 -389.27355 -0.4126025 -0.78694218 -0.79699654 0.34613121 -389.27355 0 1438400 -389.27355 -389.27355 0.10059408 0.086254884 0.033809921 0.18171745 -389.27355 0 1438470 -389.27355 -389.27355 0.010729372 0.011853043 0.010902112 0.0094329606 -389.27355 0 Loop time of 0.266736 on 1 procs for 368 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 = -389.268911101 -389.273545809 -389.273545809 Force two-norm initial, final = 0.747576 2.31659e-05 Force max component initial, final = 0.659017 1.40832e-05 Final line search alpha, max atom move = 1 1.40832e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2056 | 0.2056 | 0.2056 | 0.0 | 77.08 Neigh | 0.024562 | 0.024562 | 0.024562 | 0.0 | 9.21 Comm | 0.0099058 | 0.0099058 | 0.0099058 | 0.0 | 3.71 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.15 Other | | 0.02622 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438470 -389.16618 -389.16618 265.20057 89.406282 49.560369 656.63505 -389.16618 0 1438500 -389.1718 -389.1718 -110.05703 -152.67581 -54.926144 -122.56913 -389.1718 0 1438600 -389.17217 -389.17217 0.9046947 0.21072904 0.48339391 2.0199612 -389.17217 0 1438700 -389.17218 -389.17218 0.012070948 0.31642838 0.42274496 -0.70296049 -389.17218 0 1438800 -389.17218 -389.17218 -0.018045871 -0.02501169 -0.015599673 -0.013526252 -389.17218 0 1438900 -389.17218 -389.17218 0.00012892795 6.2089288e-05 0.00046026369 -0.00013556914 -389.17218 0 1439000 -389.17218 -389.17218 -0.0003068552 -0.00036676257 -0.00033292458 -0.00022087844 -389.17218 0 1439100 -389.17218 -389.17218 5.2082718e-06 -5.8325328e-06 7.4902762e-06 1.3967072e-05 -389.17218 0 1439105 -389.17218 -389.17218 7.6044718e-07 4.2031929e-07 1.9015033e-06 -4.0481098e-08 -389.17218 0 Loop time of 0.436138 on 1 procs for 635 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 = -389.16617982 -389.172178512 -389.172178512 Force two-norm initial, final = 0.841995 8.21519e-09 Force max component initial, final = 0.780141 2.35287e-09 Final line search alpha, max atom move = 1 2.35287e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34716 | 0.34716 | 0.34716 | 0.0 | 79.60 Neigh | 0.029157 | 0.029157 | 0.029157 | 0.0 | 6.69 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 3.50 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.14 Other | | 0.04379 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1439105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439105 -389.05824 -389.05824 259.11582 44.558137 28.815673 703.97364 -389.05824 0 1439200 -389.06471 -389.06471 -7.0224692 12.715482 -9.4397814 -24.343108 -389.06471 0 1439300 -389.06473 -389.06473 7.0015561 8.4221434 7.5930247 4.9895001 -389.06473 0 1439400 -389.06473 -389.06473 -0.21325928 -0.63938502 -0.069583564 0.069190733 -389.06473 0 1439500 -389.06473 -389.06473 0.015996008 0.010992814 -0.0016385695 0.03863378 -389.06473 0 1439600 -389.06473 -389.06473 0.088818097 0.30312993 0.0056818526 -0.042357489 -389.06473 0 1439700 -389.06473 -389.06473 0.018929071 0.021674288 0.018952911 0.016160015 -389.06473 0 1439800 -389.06473 -389.06473 0.15041935 0.068741623 0.21096584 0.17155058 -389.06473 0 1439900 -389.06473 -389.06473 0.0035953376 0.022203064 0.0071798098 -0.018596861 -389.06473 0 1440000 -389.06473 -389.06473 0.000126136 0.00030563106 0.00013679393 -6.4016985e-05 -389.06473 0 1440100 -389.06473 -389.06473 1.129456e-06 7.5124929e-07 8.9803751e-07 1.7390812e-06 -389.06473 0 1440200 -389.06473 -389.06473 -7.3254997e-08 -7.8827593e-08 -1.4143059e-07 4.9319332e-10 -389.06473 0 1440300 -389.06473 -389.06473 -4.3373462e-08 -1.4448341e-08 -3.6656663e-08 -7.9015382e-08 -389.06473 0 1440365 -389.06473 -389.06473 6.9098421e-09 -8.4064627e-09 7.2410615e-09 2.1894928e-08 -389.06473 0 Loop time of 0.831437 on 1 procs for 1260 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058241223 -389.064733985 -389.064733985 Force two-norm initial, final = 0.888363 2.9824e-11 Force max component initial, final = 0.836688 2.6017e-11 Final line search alpha, max atom move = 1 2.6017e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68544 | 0.68544 | 0.68544 | 0.0 | 82.44 Neigh | 0.029425 | 0.029425 | 0.029425 | 0.0 | 3.54 Comm | 0.028217 | 0.028217 | 0.028217 | 0.0 | 3.39 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.15 Other | | 0.08689 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 89 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 : 1440365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440365 -388.95437 -388.95437 330.08335 150.63568 80.417713 759.19667 -388.95437 0 1440400 -388.96148 -388.96148 -6.1326956 -5.8305665 -3.7490118 -8.8185086 -388.96148 0 1440500 -388.96185 -388.96185 -9.0052844 -9.7596715 -7.4267007 -9.829481 -388.96185 0 1440600 -388.96185 -388.96185 -0.21158985 -0.07926601 -0.092324901 -0.46317865 -388.96185 0 1440700 -388.96185 -388.96185 0.028606015 0.26693808 0.15495023 -0.33607026 -388.96185 0 1440800 -388.96185 -388.96185 0.0056757157 -9.1557622e-05 0.0012923144 0.01582639 -388.96185 0 1440900 -388.96185 -388.96185 -0.0044609149 -0.01006535 0.0055367704 -0.0088541649 -388.96185 0 1441000 -388.96185 -388.96185 0.01769105 0.017993377 0.019141715 0.015938059 -388.96185 0 1441100 -388.96185 -388.96185 -0.0036555858 -0.0073486827 -0.0019190893 -0.0016989855 -388.96185 0 1441200 -388.96185 -388.96185 -6.6013142e-05 -5.4353976e-05 -8.6716045e-05 -5.6969406e-05 -388.96185 0 1441300 -388.96185 -388.96185 5.8874174e-08 3.6325939e-07 3.2442476e-07 -5.1106163e-07 -388.96185 0 1441400 -388.96185 -388.96185 -8.7680108e-10 -9.3236573e-10 -4.8311559e-10 -1.2149219e-09 -388.96185 0 1441460 -388.96185 -388.96185 5.0678762e-09 4.1041831e-09 7.5274557e-09 3.5719899e-09 -388.96185 0 Loop time of 0.736726 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95437127 -388.961851316 -388.961851316 Force two-norm initial, final = 0.970019 1.33089e-11 Force max component initial, final = 0.902694 8.95649e-12 Final line search alpha, max atom move = 1 8.95649e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59588 | 0.59588 | 0.59588 | 0.0 | 80.88 Neigh | 0.040008 | 0.040008 | 0.040008 | 0.0 | 5.43 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 3.44 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.14 Other | | 0.07426 | | | 10.08 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: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 112 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 : 1441460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441460 -388.86651 -388.86651 414.41835 307.08644 134.95325 801.21537 -388.86651 0 1441500 -388.87463 -388.87463 -22.238238 11.424962 -18.054393 -60.085284 -388.87463 0 1441600 -388.87571 -388.87571 -2.4985115 -3.8464761 -0.404484 -3.2445744 -388.87571 0 1441700 -388.87576 -388.87576 2.4797328 4.7747709 1.7229514 0.94147623 -388.87576 0 1441800 -388.87576 -388.87576 1.2549328 2.1557883 1.365331 0.24367894 -388.87576 0 1441900 -388.87577 -388.87577 -0.85323685 -0.73884094 -1.0229304 -0.79793921 -388.87577 0 1442000 -388.87577 -388.87577 -0.35189096 -0.38690323 -0.28732331 -0.38144636 -388.87577 0 1442100 -388.87577 -388.87577 -0.2674573 -0.24402461 -0.25838011 -0.29996716 -388.87577 0 1442200 -388.87577 -388.87577 0.048560811 0.049497086 0.034793073 0.061392273 -388.87577 0 1442288 -388.87577 -388.87577 -0.0096414792 -0.014459866 -0.0026517002 -0.011812871 -388.87577 0 Loop time of 0.568805 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866513394 -388.875771667 -388.875771667 Force two-norm initial, final = 1.0715 2.25876e-05 Force max component initial, final = 0.953229 1.72179e-05 Final line search alpha, max atom move = 1 1.72179e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 76.90 Neigh | 0.054808 | 0.054808 | 0.054808 | 0.0 | 9.64 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 3.65 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.14 Other | | 0.05489 | | | 9.65 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: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442288 -388.80358 -388.80358 309.99925 148.02429 98.651231 683.32225 -388.80358 0 1442300 -388.80806 -388.80806 -8.7734178 -1.1335486 0.90436003 -26.091065 -388.80806 0 1442400 -388.80968 -388.80968 -1.0552287 -1.8215513 -6.1583537 4.8142187 -388.80968 0 1442500 -388.80977 -388.80977 1.3982364 1.5246505 0.42852714 2.2415316 -388.80977 0 1442600 -388.80977 -388.80977 0.47548143 0.72588347 0.64915009 0.05141074 -388.80977 0 1442700 -388.80978 -388.80978 -0.055693575 -0.098682513 0.31632603 -0.38472424 -388.80978 0 1442800 -388.80978 -388.80978 0.096856811 0.18162729 -0.049119419 0.15806256 -388.80978 0 1442900 -388.80978 -388.80978 -0.0003667335 -0.0003597772 -0.00063661532 -0.00010380798 -388.80978 0 1443000 -388.80978 -388.80978 -2.6793043e-05 -2.1512153e-05 -8.1294132e-05 2.2427156e-05 -388.80978 0 1443100 -388.80978 -388.80978 1.205874e-06 6.9249588e-07 -1.1163204e-06 4.0414464e-06 -388.80978 0 1443200 -388.80978 -388.80978 2.0954726e-07 4.0456398e-07 1.9774276e-07 2.6335056e-08 -388.80978 0 1443236 -388.80978 -388.80978 -1.03206e-07 -6.6455459e-07 -3.4606879e-07 7.0100537e-07 -388.80978 0 Loop time of 0.627186 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803575616 -388.809775618 -388.809775618 Force two-norm initial, final = 0.869802 1.22947e-09 Force max component initial, final = 0.813717 8.34639e-10 Final line search alpha, max atom move = 1 8.34639e-10 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50267 | 0.50267 | 0.50267 | 0.0 | 80.15 Neigh | 0.037903 | 0.037903 | 0.037903 | 0.0 | 6.04 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 3.61 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.14 Other | | 0.06293 | | | 10.03 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 116 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 : 1443236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443236 -388.75265 -388.75265 201.06319 137.64199 59.30265 406.24494 -388.75265 0 1443300 -388.75584 -388.75584 4.6310217 2.0419892 -2.6520168 14.503093 -388.75584 0 1443400 -388.75594 -388.75594 -0.60901 -1.1817396 -1.5386622 0.89337179 -388.75594 0 1443500 -388.75595 -388.75595 -0.38719307 0.17882246 -0.32368988 -1.0167118 -388.75595 0 1443600 -388.75595 -388.75595 -0.64405832 -0.72884364 -0.54620036 -0.65713095 -388.75595 0 1443700 -388.75595 -388.75595 0.0037675321 0.001887379 -0.00091935211 0.010334569 -388.75595 0 1443800 -388.75595 -388.75595 0.0039189609 0.004200991 0.0036076681 0.0039482236 -388.75595 0 1443813 -388.75595 -388.75595 -0.010441385 -0.0054189843 -0.0034699462 -0.022435224 -388.75595 0 Loop time of 0.40407 on 1 procs for 577 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 = -388.752652395 -388.755945941 -388.755945941 Force two-norm initial, final = 0.542474 2.83913e-05 Force max component initial, final = 0.484065 2.67313e-05 Final line search alpha, max atom move = 1 2.67313e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30912 | 0.30912 | 0.30912 | 0.0 | 76.50 Neigh | 0.040396 | 0.040396 | 0.040396 | 0.0 | 10.00 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.66 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.13 Other | | 0.03912 | | | 9.68 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443813 -388.71277 -388.71277 211.25131 220.17507 68.123474 345.4554 -388.71277 0 1443900 -388.71566 -388.71566 20.033421 18.42134 34.879633 6.7992886 -388.71566 0 1444000 -388.71569 -388.71569 -0.67256913 -0.94973649 -0.54752745 -0.52044346 -388.71569 0 1444100 -388.71569 -388.71569 -0.31171565 -0.47517652 -0.019243354 -0.44072707 -388.71569 0 1444200 -388.71569 -388.71569 -0.64786311 -0.23852413 -1.3536648 -0.35140044 -388.71569 0 1444300 -388.71569 -388.71569 0.038832257 0.02577087 0.051522485 0.039203416 -388.71569 0 1444400 -388.71569 -388.71569 0.02579167 0.060421933 -0.022810601 0.039763679 -388.71569 0 1444441 -388.71569 -388.71569 -0.049550025 -0.059115838 -0.055577981 -0.033956257 -388.71569 0 Loop time of 0.420871 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712766253 -388.715693044 -388.715693044 Force two-norm initial, final = 0.515447 0.00011801 Force max component initial, final = 0.411812 7.04954e-05 Final line search alpha, max atom move = 1 7.04954e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33336 | 0.33336 | 0.33336 | 0.0 | 79.21 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 6.85 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.58 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.14 Other | | 0.04289 | | | 10.19 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 1444441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444441 -388.68956 -388.68956 214.80044 328.17478 60.765347 255.4612 -388.68956 0 1444500 -388.69158 -388.69158 12.484418 -24.608733 35.973594 26.088392 -388.69158 0 1444600 -388.69185 -388.69185 -20.61117 -21.153134 -18.355815 -22.324562 -388.69185 0 1444700 -388.69186 -388.69186 -0.59942105 -0.52154668 0.097901741 -1.3746182 -388.69186 0 1444800 -388.69186 -388.69186 0.59597384 0.65760769 0.4362567 0.69405713 -388.69186 0 1444900 -388.69186 -388.69186 0.14859415 0.29623258 0.22246286 -0.072912993 -388.69186 0 1445000 -388.69186 -388.69186 0.065934507 0.14279287 0.016184593 0.038826058 -388.69186 0 1445056 -388.69186 -388.69186 0.011675037 0.014025631 0.014322763 0.0066767154 -388.69186 0 Loop time of 0.426581 on 1 procs for 615 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 = -388.689562866 -388.691857553 -388.691857553 Force two-norm initial, final = 0.512818 4.89994e-05 Force max component initial, final = 0.391411 1.70966e-05 Final line search alpha, max atom move = 1 1.70966e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33632 | 0.33632 | 0.33632 | 0.0 | 78.84 Neigh | 0.030508 | 0.030508 | 0.030508 | 0.0 | 7.15 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 3.61 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.15 Other | | 0.04361 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 1445056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445056 -388.68214 -388.68214 89.784831 149.32705 28.743803 91.283636 -388.68214 0 1445100 -388.68257 -388.68257 -6.2654733 1.9497092 6.8248507 -27.57098 -388.68257 0 1445200 -388.68265 -388.68265 0.28832853 1.9462042 1.339177 -2.4203956 -388.68265 0 1445300 -388.68266 -388.68266 -0.056370123 -0.25779951 -0.094754937 0.18344408 -388.68266 0 1445400 -388.68266 -388.68266 -0.019770964 -0.054315993 0.039238372 -0.044235272 -388.68266 0 1445500 -388.68266 -388.68266 -0.019766114 0.0068305993 -0.010695055 -0.055433886 -388.68266 0 1445550 -388.68266 -388.68266 0.0077286732 0.0044359637 0.011602293 0.0071477626 -388.68266 0 Loop time of 0.32178 on 1 procs for 494 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682143499 -388.682656393 -388.682656393 Force two-norm initial, final = 0.216565 1.71236e-05 Force max component initial, final = 0.178208 1.38517e-05 Final line search alpha, max atom move = 1 1.38517e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25871 | 0.25871 | 0.25871 | 0.0 | 80.40 Neigh | 0.017698 | 0.017698 | 0.017698 | 0.0 | 5.50 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 3.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.15 Other | | 0.03349 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 1445550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445550 -388.68112 -388.68112 -17.976059 1.7291423 -22.653569 -33.00375 -388.68112 0 1445600 -388.68113 -388.68113 -0.34336361 -0.17212051 -0.62746667 -0.23050367 -388.68113 0 1445700 -388.68114 -388.68114 -0.049554099 -0.18511909 -0.004035133 0.040491926 -388.68114 0 1445800 -388.68114 -388.68114 -0.11438568 0.084229367 -0.10457057 -0.32281584 -388.68114 0 1445900 -388.68114 -388.68114 -0.040509046 -0.029759171 -0.032410295 -0.059357673 -388.68114 0 1446000 -388.68114 -388.68114 -0.0030684889 -0.012457759 -0.0059700868 0.0092223792 -388.68114 0 1446100 -388.68114 -388.68114 -0.00073094557 -0.00080397185 -0.00074786719 -0.00064099769 -388.68114 0 1446200 -388.68114 -388.68114 -3.8010508e-06 -1.1961925e-05 -1.0482264e-06 1.6069989e-06 -388.68114 0 1446300 -388.68114 -388.68114 -1.9711579e-07 -2.5442231e-07 -9.3609345e-08 -2.433157e-07 -388.68114 0 1446400 -388.68114 -388.68114 1.3013235e-09 -1.7360947e-09 9.6402347e-09 -4.0001694e-09 -388.68114 0 1446413 -388.68114 -388.68114 -3.2457171e-09 -3.7186155e-09 -3.723263e-09 -2.2952729e-09 -388.68114 0 Loop time of 0.526544 on 1 procs for 863 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.681121397 -388.68113555 -388.68113555 Force two-norm initial, final = 0.0479545 8.51891e-12 Force max component initial, final = 0.0393985 4.44445e-12 Final line search alpha, max atom move = 1 4.44445e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44441 | 0.44441 | 0.44441 | 0.0 | 84.40 Neigh | 0.0066016 | 0.0066016 | 0.0066016 | 0.0 | 1.25 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 3.37 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.15 Other | | 0.05681 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1446413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446413 -388.68705 -388.68705 -118.86091 -123.64077 -73.372699 -159.56925 -388.68705 0 1446500 -388.68788 -388.68788 25.562322 26.642808 15.314344 34.729815 -388.68788 0 1446600 -388.68799 -388.68799 -0.70485975 -1.8484956 0.11899764 -0.38508124 -388.68799 0 1446700 -388.68799 -388.68799 -0.97591869 -0.25240617 -0.92967993 -1.74567 -388.68799 0 1446800 -388.68799 -388.68799 -0.40720641 -0.50338919 -0.3909305 -0.32729954 -388.68799 0 1446900 -388.68799 -388.68799 -0.069363513 -0.091002583 -0.092211118 -0.024876839 -388.68799 0 1447000 -388.68799 -388.68799 -0.0071486569 -0.011590361 -0.0015918315 -0.008263778 -388.68799 0 1447100 -388.68799 -388.68799 -0.013944283 -0.013150639 -0.018123623 -0.010558588 -388.68799 0 1447134 -388.68799 -388.68799 -0.00031130659 0.00026136041 -0.00083674696 -0.00035853323 -388.68799 0 Loop time of 0.500762 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687054215 -388.687990721 -388.687990721 Force two-norm initial, final = 0.261006 1.83982e-06 Force max component initial, final = 0.190477 9.98283e-07 Final line search alpha, max atom move = 1 9.98283e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37614 | 0.37614 | 0.37614 | 0.0 | 75.11 Neigh | 0.05597 | 0.05597 | 0.05597 | 0.0 | 11.18 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.14 Other | | 0.0488 | | | 9.75 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: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 Neighbor list builds = 156 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 : 1447134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447134 -388.7084 -388.7084 -251.74381 -347.5892 -97.750664 -309.89157 -388.7084 0 1447200 -388.71124 -388.71124 14.592851 11.329243 8.3074364 24.141873 -388.71124 0 1447300 -388.71145 -388.71145 -13.417181 -26.098488 -5.0184639 -9.1345907 -388.71145 0 1447400 -388.71145 -388.71145 -0.25060224 -0.57536796 -0.075321109 -0.10111765 -388.71145 0 1447500 -388.71145 -388.71145 -0.33682408 -0.52955454 -0.21098062 -0.26993709 -388.71145 0 1447600 -388.71145 -388.71145 0.16443617 0.17482282 0.17321716 0.14526854 -388.71145 0 1447700 -388.71145 -388.71145 -0.0091799071 -0.015941741 -0.03037362 0.01877564 -388.71145 0 1447800 -388.71145 -388.71145 0.006132157 0.026133796 -0.039902685 0.032165361 -388.71145 0 1447900 -388.71145 -388.71145 0.0013722185 -0.0050215615 -0.001504091 0.010642308 -388.71145 0 1448000 -388.71145 -388.71145 -5.8205205e-05 0.00020920613 -0.00011804524 -0.0002657765 -388.71145 0 1448100 -388.71145 -388.71145 1.3516725e-06 1.3906848e-06 1.0989818e-06 1.5653509e-06 -388.71145 0 1448200 -388.71145 -388.71145 -1.4039254e-08 1.0330844e-07 -3.1464229e-07 1.6921608e-07 -388.71145 0 1448298 -388.71145 -388.71145 6.6887258e-10 7.6718378e-10 -1.6238122e-09 2.8632461e-09 -388.71145 0 Loop time of 0.721993 on 1 procs for 1164 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708400342 -388.711452987 -388.711452987 Force two-norm initial, final = 0.577873 1.05178e-11 Force max component initial, final = 0.414736 3.41619e-12 Final line search alpha, max atom move = 1 3.41619e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58775 | 0.58775 | 0.58775 | 0.0 | 81.41 Neigh | 0.034595 | 0.034595 | 0.034595 | 0.0 | 4.79 Comm | 0.024864 | 0.024864 | 0.024864 | 0.0 | 3.44 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.14 Other | | 0.07355 | | | 10.19 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: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 109 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 : 1448298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448298 -388.74924 -388.74924 -226.62864 -224.51245 -93.426075 -361.94741 -388.74924 0 1448300 -388.74935 -388.74935 -32.263215 -37.463588 -96.501516 37.175458 -388.74935 0 1448400 -388.75239 -388.75239 -36.507382 -39.086603 -36.10302 -34.332523 -388.75239 0 1448500 -388.75243 -388.75243 -1.2054669 -2.1336388 -0.12137312 -1.3613888 -388.75243 0 1448600 -388.75243 -388.75243 -0.54107497 -0.39743549 -0.92851437 -0.29727506 -388.75243 0 1448700 -388.75243 -388.75243 -0.47064976 -1.3230214 0.58585164 -0.67477949 -388.75243 0 1448800 -388.75243 -388.75243 -0.58562726 -0.66168218 -0.56504031 -0.53015928 -388.75243 0 1448900 -388.75243 -388.75243 -0.1496196 -0.27849915 -0.045499623 -0.12486002 -388.75243 0 1449000 -388.75243 -388.75243 -0.0065347176 0.06774497 -0.07014552 -0.017203603 -388.75243 0 1449100 -388.75243 -388.75243 0.021384516 0.0099519327 0.011619998 0.042581616 -388.75243 0 1449200 -388.75243 -388.75243 0.0003547612 -0.0047051401 -0.0065460499 0.012315474 -388.75243 0 1449300 -388.75243 -388.75243 7.685099e-06 0.00045029531 0.00033488996 -0.00076212997 -388.75243 0 1449400 -388.75243 -388.75243 -1.0036024e-05 -0.00018942779 0.00015962732 -3.0760258e-07 -388.75243 0 1449500 -388.75243 -388.75243 -1.4914284e-08 -1.4246883e-08 6.8486529e-09 -3.7344621e-08 -388.75243 0 1449515 -388.75243 -388.75243 1.7152665e-09 -5.0706492e-10 9.5283945e-10 4.7000249e-09 -388.75243 0 Loop time of 0.743048 on 1 procs for 1217 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749238967 -388.752434377 -388.752434377 Force two-norm initial, final = 0.537828 8.95473e-12 Force max component initial, final = 0.431588 5.60437e-12 Final line search alpha, max atom move = 1 5.60437e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62256 | 0.62256 | 0.62256 | 0.0 | 83.79 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.28 Comm | 0.024991 | 0.024991 | 0.024991 | 0.0 | 3.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.03 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.15 Other | | 0.07722 | | | 10.39 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 1449515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449515 -388.80412 -388.80412 -196.69243 -124.67642 -77.716618 -387.68424 -388.80412 0 1449600 -388.80732 -388.80732 19.878398 0.66920652 26.974837 31.991149 -388.80732 0 1449700 -388.80739 -388.80739 1.726339 4.0293845 0.0373208 1.1123118 -388.80739 0 1449800 -388.8074 -388.8074 -0.13681098 -0.41431403 -0.034220464 0.038101563 -388.8074 0 1449900 -388.8074 -388.8074 -0.066152756 -0.33649328 0.65452975 -0.51649474 -388.8074 0 1450000 -388.8074 -388.8074 -0.040504019 -0.050362816 0.029281603 -0.10043085 -388.8074 0 1450100 -388.8074 -388.8074 -0.017573635 -0.056171871 0.077181759 -0.073730792 -388.8074 0 1450200 -388.8074 -388.8074 0.0086749321 0.023031734 0.030261274 -0.027268211 -388.8074 0 1450217 -388.8074 -388.8074 0.009746696 0.011881122 0.016520243 0.00083872264 -388.8074 0 Loop time of 0.445345 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.804116694 -388.80739664 -388.80739664 Force two-norm initial, final = 0.51828 2.78118e-05 Force max component initial, final = 0.462041 1.96788e-05 Final line search alpha, max atom move = 1 1.96788e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36027 | 0.36027 | 0.36027 | 0.0 | 80.90 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 5.40 Comm | 0.015427 | 0.015427 | 0.015427 | 0.0 | 3.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.14 Other | | 0.0449 | | | 10.08 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1450217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450217 -388.8702 -388.8702 -210.18575 -119.65221 -69.261538 -441.64351 -388.8702 0 1450300 -388.87413 -388.87413 1.9610187 6.558341 -0.4462451 -0.22903993 -388.87413 0 1450400 -388.87418 -388.87418 1.2051567 1.0187979 1.2241216 1.3725506 -388.87418 0 1450500 -388.87418 -388.87418 -0.36875664 -0.37079551 0.4810109 -1.2164853 -388.87418 0 1450600 -388.87418 -388.87418 -0.22480423 -0.38093931 -0.34658794 0.053114546 -388.87418 0 1450700 -388.87418 -388.87418 0.073853229 0.099316871 0.027035155 0.095207661 -388.87418 0 1450800 -388.87418 -388.87418 -0.0039868869 -0.0037721339 -0.0045384563 -0.0036500705 -388.87418 0 1450900 -388.87418 -388.87418 -0.0012759585 -0.0013271132 -0.0013938366 -0.0011069257 -388.87418 0 1451000 -388.87418 -388.87418 -7.3339417e-09 7.0461832e-07 2.1667303e-07 -9.4329317e-07 -388.87418 0 1451100 -388.87418 -388.87418 1.0217537e-09 2.9686695e-09 1.2915735e-09 -1.194982e-09 -388.87418 0 1451121 -388.87418 -388.87418 9.9600234e-09 -1.0156997e-09 2.4505049e-08 6.3907206e-09 -388.87418 0 Loop time of 0.574936 on 1 procs for 904 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870202141 -388.874183281 -388.874183281 Force two-norm initial, final = 0.581089 3.13526e-11 Force max component initial, final = 0.526126 2.9178e-11 Final line search alpha, max atom move = 1 2.9178e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46318 | 0.46318 | 0.46318 | 0.0 | 80.56 Neigh | 0.032971 | 0.032971 | 0.032971 | 0.0 | 5.73 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 3.46 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.14 Other | | 0.05794 | | | 10.08 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1451121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451121 -388.94925 -388.94925 -318.3083 -300.84575 -106.45115 -547.62801 -388.94925 0 1451200 -388.95487 -388.95487 -2.2429221 -0.43878176 -0.5260825 -5.7639021 -388.95487 0 1451300 -388.95493 -388.95493 -0.51507715 -1.9365301 1.358762 -0.96746334 -388.95493 0 1451400 -388.95493 -388.95493 0.082189897 0.21057661 0.11872629 -0.08273321 -388.95493 0 1451500 -388.95493 -388.95493 0.00021149454 -6.898113e-05 0.00039135836 0.00031210639 -388.95493 0 1451600 -388.95493 -388.95493 0.00029425881 0.00032888511 0.00029317553 0.00026071578 -388.95493 0 1451700 -388.95493 -388.95493 8.0064245e-08 7.9294485e-08 8.2904497e-08 7.7993754e-08 -388.95493 0 1451800 -388.95493 -388.95493 5.7028568e-09 6.142509e-09 6.9297805e-09 4.036281e-09 -388.95493 0 1451866 -388.95493 -388.95493 -1.6493457e-09 1.2171498e-10 -5.0098259e-09 -5.9926064e-11 -388.95493 0 Loop time of 0.472464 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949251729 -388.95493067 -388.95493067 Force two-norm initial, final = 0.78863 9.9445e-12 Force max component initial, final = 0.652104 5.9616e-12 Final line search alpha, max atom move = 1 5.9616e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 81.35 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 4.86 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.43 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.14 Other | | 0.04815 | | | 10.19 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1451866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451866 -389.04338 -389.04338 -318.99086 -214.71651 -63.953338 -678.30272 -389.04338 0 1451900 -389.05014 -389.05014 -12.170454 -13.993555 -12.94183 -9.5759759 -389.05014 0 1452000 -389.05114 -389.05114 -5.3268107 -1.4417747 0.62881062 -15.167468 -389.05114 0 1452100 -389.05116 -389.05116 4.9510354 6.3033929 5.533628 3.0160853 -389.05116 0 1452200 -389.05116 -389.05116 -1.1659643 -0.91451846 -1.4488145 -1.13456 -389.05116 0 1452300 -389.05116 -389.05116 -0.049082195 -0.055396708 -0.031157859 -0.060692019 -389.05116 0 1452400 -389.05116 -389.05116 -0.00010761468 -8.4925452e-05 -0.0001385386 -9.9379992e-05 -389.05116 0 1452500 -389.05116 -389.05116 -1.865011e-05 -1.8350147e-05 -2.1804515e-05 -1.5795669e-05 -389.05116 0 1452600 -389.05116 -389.05116 -7.0471222e-07 -6.3916863e-07 -9.4023543e-07 -5.3473262e-07 -389.05116 0 1452677 -389.05116 -389.05116 6.5514264e-09 7.1601257e-09 -1.9277162e-08 3.1771315e-08 -389.05116 0 Loop time of 0.553373 on 1 procs for 811 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 = -389.043383403 -389.051158864 -389.051158864 Force two-norm initial, final = 0.884746 4.60961e-11 Force max component initial, final = 0.807247 3.78165e-11 Final line search alpha, max atom move = 1 3.78165e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43398 | 0.43398 | 0.43398 | 0.0 | 78.42 Neigh | 0.043229 | 0.043229 | 0.043229 | 0.0 | 7.81 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 3.58 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.14 Other | | 0.05545 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 127 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 : 1452677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452677 -389.15238 -389.15238 -294.55538 -103.55573 -20.672937 -759.43747 -389.15238 0 1452700 -389.15907 -389.15907 -3.9986442 -19.234746 9.7069936 -2.4681804 -389.15907 0 1452800 -389.16006 -389.16006 -7.3725237 4.7232455 -21.9855 -4.8553163 -389.16006 0 1452900 -389.16009 -389.16009 -0.35743607 -0.43426263 -0.1655729 -0.47247266 -389.16009 0 1453000 -389.16009 -389.16009 1.401199 1.7103097 1.3019766 1.1913107 -389.16009 0 1453100 -389.16009 -389.16009 -0.011499557 -0.010750947 -0.060671285 0.03692356 -389.16009 0 1453200 -389.16009 -389.16009 -0.0045952449 0.0033294353 -0.0070165616 -0.010098608 -389.16009 0 1453241 -389.16009 -389.16009 0.00023176366 0.00024914408 0.00023461435 0.00021153254 -389.16009 0 Loop time of 0.351735 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152383063 -389.160089921 -389.160089921 Force two-norm initial, final = 0.948298 5.79674e-07 Force max component initial, final = 0.903178 2.96105e-07 Final line search alpha, max atom move = 1 2.96105e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28461 | 0.28461 | 0.28461 | 0.0 | 80.91 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 5.08 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 3.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.14 Other | | 0.03624 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 58 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 : 1453241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453241 -389.262 -389.262 -306.09969 -128.04796 -83.089041 -707.16207 -389.262 0 1453300 -389.26868 -389.26868 -16.931817 -38.229025 62.451088 -75.017513 -389.26868 0 1453400 -389.26882 -389.26882 -12.909512 1.9521204 -16.11033 -24.570326 -389.26882 0 1453500 -389.26883 -389.26883 1.6511752 1.2572882 2.655077 1.0411605 -389.26883 0 1453600 -389.26883 -389.26883 -0.5547859 -0.64506411 -0.49319108 -0.5261025 -389.26883 0 1453700 -389.26883 -389.26883 0.071499164 0.10434029 0.088348468 0.021808738 -389.26883 0 1453800 -389.26883 -389.26883 0.0098865864 -0.010032762 0.021498297 0.018194224 -389.26883 0 1453900 -389.26883 -389.26883 0.0011141382 0.0090504871 -0.0040997481 -0.0016083243 -389.26883 0 1453966 -389.26883 -389.26883 8.0226675e-05 9.6795281e-05 6.5047422e-05 7.8837323e-05 -389.26883 0 Loop time of 0.462777 on 1 procs for 725 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262001623 -389.268832444 -389.268832444 Force two-norm initial, final = 0.901944 5.41908e-07 Force max component initial, final = 0.840553 1.14987e-07 Final line search alpha, max atom move = 1 1.14987e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36438 | 0.36438 | 0.36438 | 0.0 | 78.74 Neigh | 0.034551 | 0.034551 | 0.034551 | 0.0 | 7.47 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 3.65 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.15 Other | | 0.04615 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1453966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453966 -389.35862 -389.35862 -257.01946 -131.94897 -87.070439 -552.03896 -389.35862 0 1454000 -389.36329 -389.36329 60.697451 64.45271 39.060677 78.578966 -389.36329 0 1454100 -389.36346 -389.36346 8.3748308 -1.4163812 17.189468 9.3514057 -389.36346 0 1454200 -389.36347 -389.36347 3.0630198 2.3281121 -0.76334928 7.6242966 -389.36347 0 1454300 -389.36348 -389.36348 1.6173326 3.6595611 1.4540137 -0.26157708 -389.36348 0 1454400 -389.36348 -389.36348 -0.036895452 -0.059190911 -0.033641763 -0.017853682 -389.36348 0 1454500 -389.36348 -389.36348 -0.11189276 0.27521749 -0.26427373 -0.34662204 -389.36348 0 1454600 -389.36348 -389.36348 0.03572899 0.065364968 -0.077026959 0.11884896 -389.36348 0 1454700 -389.36348 -389.36348 8.1160095e-05 0.002514182 -0.0076217827 0.0053510809 -389.36348 0 1454800 -389.36348 -389.36348 0.00062677119 -0.00031525262 0.00087883008 0.0013167361 -389.36348 0 1454900 -389.36348 -389.36348 3.9902488e-07 -6.2311228e-06 4.0670579e-06 3.3611395e-06 -389.36348 0 1455000 -389.36348 -389.36348 -2.0167119e-07 -1.8349977e-07 -2.3284106e-07 -1.8867276e-07 -389.36348 0 1455100 -389.36348 -389.36348 -1.1600503e-08 -4.5553129e-09 -2.1120247e-08 -9.1259502e-09 -389.36348 0 1455200 -389.36348 -389.36348 1.1618135e-09 2.6660349e-09 -1.9232145e-09 2.7426202e-09 -389.36348 0 1455219 -389.36348 -389.36348 -3.2158001e-09 -1.8910658e-09 -2.9997514e-09 -4.756583e-09 -389.36348 0 Loop time of 0.787138 on 1 procs for 1253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358622527 -389.363479627 -389.363479627 Force two-norm initial, final = 0.724149 7.15207e-12 Force max component initial, final = 0.655883 5.6521e-12 Final line search alpha, max atom move = 1 5.6521e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63743 | 0.63743 | 0.63743 | 0.0 | 80.98 Neigh | 0.040283 | 0.040283 | 0.040283 | 0.0 | 5.12 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 3.49 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.16 Other | | 0.08052 | | | 10.23 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 134 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 : 1455219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455219 -389.43195 -389.43195 -170.95692 -81.300541 -58.49418 -373.07605 -389.43195 0 1455300 -389.43474 -389.43474 -15.2334 -6.800709 -27.960947 -10.938544 -389.43474 0 1455400 -389.43476 -389.43476 1.9313144 2.8099699 3.5113552 -0.52738204 -389.43476 0 1455500 -389.43476 -389.43476 1.9318532 1.3576038 0.19697433 4.2409813 -389.43476 0 1455600 -389.43477 -389.43477 0.19954167 -1.7069318 2.2662743 0.039282566 -389.43477 0 1455700 -389.43477 -389.43477 0.2648131 0.34424843 0.3309597 0.11923119 -389.43477 0 1455800 -389.43477 -389.43477 0.087254922 0.24379364 0.082750469 -0.064779341 -389.43477 0 1455900 -389.43477 -389.43477 0.10930805 0.018760987 0.10982175 0.19934142 -389.43477 0 1456000 -389.43477 -389.43477 -0.0027500678 -0.01037703 -0.0078251146 0.0099519408 -389.43477 0 1456100 -389.43477 -389.43477 0.011261677 0.013530823 0.0015436344 0.018710573 -389.43477 0 1456200 -389.43477 -389.43477 0.0025051908 0.0030720086 0.0044906078 -4.7043913e-05 -389.43477 0 1456300 -389.43477 -389.43477 3.836977e-05 -0.00031225602 0.00015885106 0.00026851428 -389.43477 0 1456400 -389.43477 -389.43477 2.137575e-06 2.5274578e-06 2.0083684e-06 1.8768988e-06 -389.43477 0 1456500 -389.43477 -389.43477 -5.7474568e-09 6.2594754e-09 -2.1183302e-08 -2.318544e-09 -389.43477 0 1456584 -389.43477 -389.43477 5.9848804e-10 2.4575734e-10 9.3849975e-10 6.1120703e-10 -389.43477 0 Loop time of 0.869951 on 1 procs for 1365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431946638 -389.434769069 -389.434769069 Force two-norm initial, final = 0.495456 3.534e-12 Force max component initial, final = 0.443102 1.11437e-12 Final line search alpha, max atom move = 1 1.11437e-12 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71847 | 0.71847 | 0.71847 | 0.0 | 82.59 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 3.35 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 3.40 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.15 Other | | 0.09126 | | | 10.49 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1456584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456584 -389.47578 -389.47578 -69.838004 34.531217 -89.078367 -154.96686 -389.47578 0 1456600 -389.47667 -389.47667 8.2038402 13.489327 6.935808 4.1863855 -389.47667 0 1456700 -389.47672 -389.47672 2.6439102 4.8848064 1.1677676 1.8791566 -389.47672 0 1456800 -389.47672 -389.47672 -0.0072954796 0.21922055 -0.10863371 -0.13247328 -389.47672 0 1456900 -389.47672 -389.47672 0.004562143 0.010395975 -0.003335979 0.0066264329 -389.47672 0 1457000 -389.47672 -389.47672 -3.0988338e-06 -0.00011853309 0.00030490331 -0.00019566672 -389.47672 0 1457060 -389.47672 -389.47672 -7.9130921e-06 -5.413207e-05 -9.34683e-05 0.00012386109 -389.47672 0 Loop time of 0.289528 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475780467 -389.476721756 -389.476721756 Force two-norm initial, final = 0.243299 3.05573e-07 Force max component initial, final = 0.184007 1.47077e-07 Final line search alpha, max atom move = 1 1.47077e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24115 | 0.24115 | 0.24115 | 0.0 | 83.29 Neigh | 0.0078623 | 0.0078623 | 0.0078623 | 0.0 | 2.72 Comm | 0.0097735 | 0.0097735 | 0.0097735 | 0.0 | 3.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.15 Other | | 0.03022 | | | 10.44 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: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1457060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457060 -389.48683 -389.48683 -71.754759 -4.3620521 -118.18203 -92.720195 -389.48683 0 1457100 -389.48689 -389.48689 10.925219 -1.1467364 22.873837 11.048556 -389.48689 0 1457200 -389.4869 -389.4869 -0.57446128 -0.29036003 -0.53822279 -0.89480104 -389.4869 0 1457300 -389.4869 -389.4869 0.0011153092 0.39705709 -0.70902159 0.31531043 -389.4869 0 1457400 -389.4869 -389.4869 0.00061435677 0.0072742059 0.017981429 -0.023412565 -389.4869 0 1457500 -389.4869 -389.4869 -0.00056957908 -0.00055403903 -0.00057266507 -0.00058203314 -389.4869 0 1457600 -389.4869 -389.4869 -6.0137304e-07 -2.2602451e-07 -7.284651e-07 -8.4962951e-07 -389.4869 0 1457684 -389.4869 -389.4869 -3.93772e-08 -4.2346034e-08 -3.6971507e-08 -3.8814057e-08 -389.4869 0 Loop time of 0.400511 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486826483 -389.486903409 -389.486903409 Force two-norm initial, final = 0.179302 8.29001e-11 Force max component initial, final = 0.140313 5.02663e-11 Final line search alpha, max atom move = 1 5.02663e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33325 | 0.33325 | 0.33325 | 0.0 | 83.21 Neigh | 0.010862 | 0.010862 | 0.010862 | 0.0 | 2.71 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 3.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.15 Other | | 0.04214 | | | 10.52 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: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1457684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457684 -389.46417 -389.46417 27.595797 81.315496 -62.055238 63.527133 -389.46417 0 1457700 -389.46474 -389.46474 13.122515 10.975326 13.923775 14.468444 -389.46474 0 1457800 -389.46475 -389.46475 1.4516984 2.8712049 -0.74224569 2.2261361 -389.46475 0 1457900 -389.46475 -389.46475 0.86461443 1.319014 0.34747653 0.92735278 -389.46475 0 1458000 -389.46475 -389.46475 0.42778176 0.66513247 0.41797886 0.20023394 -389.46475 0 1458100 -389.46475 -389.46475 -0.034291408 -0.073747125 -0.028732957 -0.00039414154 -389.46475 0 1458200 -389.46475 -389.46475 -0.036891922 -0.039755411 -0.040543326 -0.030377029 -389.46475 0 1458300 -389.46475 -389.46475 -0.0050247844 -0.005165248 -0.021997841 0.012088736 -389.46475 0 1458321 -389.46475 -389.46475 3.4490675e-05 0.0026761008 0.00079862261 -0.0033712514 -389.46475 0 Loop time of 0.40108 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464170657 -389.46475427 -389.46475427 Force two-norm initial, final = 0.175055 7.66138e-06 Force max component initial, final = 0.0965324 4.00212e-06 Final line search alpha, max atom move = 1 4.00212e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33649 | 0.33649 | 0.33649 | 0.0 | 83.90 Neigh | 0.0075181 | 0.0075181 | 0.0075181 | 0.0 | 1.87 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 3.33 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.16 Other | | 0.04296 | | | 10.71 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: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458321 -389.4136 -389.4136 109.26635 66.071698 9.9033264 251.82403 -389.4136 0 1458400 -389.41524 -389.41524 -0.70704179 -2.3440267 3.8039047 -3.5810034 -389.41524 0 1458500 -389.41524 -389.41524 0.23157129 0.11936143 0.26680667 0.30854578 -389.41524 0 1458600 -389.41524 -389.41524 0.19704623 -0.057615893 0.14433479 0.50441978 -389.41524 0 1458700 -389.41524 -389.41524 0.0012879784 -0.14238605 0.14557255 0.00067743856 -389.41524 0 1458800 -389.41524 -389.41524 0.0071732227 0.0077439141 0.0069361895 0.0068395645 -389.41524 0 1458801 -389.41524 -389.41524 -0.0013689078 -0.025228455 -0.01597943 0.037101162 -389.41524 0 Loop time of 0.289664 on 1 procs for 480 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413599646 -389.41524338 -389.41524338 Force two-norm initial, final = 0.34873 5.71183e-05 Force max component initial, final = 0.298961 4.40437e-05 Final line search alpha, max atom move = 1 4.40437e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23387 | 0.23387 | 0.23387 | 0.0 | 80.74 Neigh | 0.016084 | 0.016084 | 0.016084 | 0.0 | 5.55 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.54 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.14 Other | | 0.02894 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1458801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458801 -389.34307 -389.34307 165.93447 36.746528 63.51693 397.53996 -389.34307 0 1458900 -389.34576 -389.34576 0.67942895 1.7764877 1.7142228 -1.4524237 -389.34576 0 1459000 -389.34578 -389.34578 0.84572958 0.64490106 1.4222474 0.47004026 -389.34578 0 1459100 -389.34578 -389.34578 -0.065267209 -0.68626878 -0.34092258 0.83138974 -389.34578 0 1459200 -389.34578 -389.34578 -0.014618248 -0.014752289 -0.017172026 -0.01193043 -389.34578 0 1459300 -389.34578 -389.34578 0.0040437317 0.00073548414 0.0060647186 0.0053309924 -389.34578 0 1459400 -389.34578 -389.34578 -7.7030875e-08 -8.8868359e-06 1.2862002e-05 -4.2062584e-06 -389.34578 0 1459500 -389.34578 -389.34578 -1.8130271e-08 1.6871024e-08 6.6447427e-08 -1.3770927e-07 -389.34578 0 1459600 -389.34578 -389.34578 -2.0131015e-08 -1.8319204e-08 -2.2025704e-08 -2.0048137e-08 -389.34578 0 1459604 -389.34578 -389.34578 1.4682374e-09 7.7524445e-09 -1.1229706e-09 -2.2247617e-09 -389.34578 0 Loop time of 0.526236 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343067231 -389.345775641 -389.345775641 Force two-norm initial, final = 0.519972 2.13442e-11 Force max component initial, final = 0.472025 9.20804e-12 Final line search alpha, max atom move = 1 9.20804e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43202 | 0.43202 | 0.43202 | 0.0 | 82.10 Neigh | 0.019014 | 0.019014 | 0.019014 | 0.0 | 3.61 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 3.48 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.16 Other | | 0.05592 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1459604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459604 -389.26153 -389.26153 209.90757 32.437889 97.799601 499.48523 -389.26153 0 1459700 -389.26511 -389.26511 4.5362403 2.9229217 4.8198537 5.8659455 -389.26511 0 1459800 -389.26513 -389.26513 0.82213485 0.65811401 1.0753231 0.73296742 -389.26513 0 1459900 -389.26513 -389.26513 0.21106331 0.43848603 0.061722476 0.13298141 -389.26513 0 1460000 -389.26513 -389.26513 0.2637548 0.048314419 0.27356052 0.46938947 -389.26513 0 1460100 -389.26513 -389.26513 -0.060557092 0.0093210018 -0.26060547 0.069613198 -389.26513 0 1460200 -389.26513 -389.26513 -0.027381441 0.069378915 -0.06006318 -0.091460059 -389.26513 0 1460300 -389.26513 -389.26513 0.1576791 0.19210733 0.075358607 0.20557135 -389.26513 0 1460400 -389.26513 -389.26513 8.2725253e-06 5.6002296e-05 0.00017236769 -0.00020355241 -389.26513 0 1460500 -389.26513 -389.26513 -7.0802195e-06 -1.0264824e-05 7.810621e-06 -1.8786455e-05 -389.26513 0 1460600 -389.26513 -389.26513 -1.335855e-06 -6.6293222e-07 -1.3522127e-06 -1.9924201e-06 -389.26513 0 1460700 -389.26513 -389.26513 6.9285076e-10 2.3763811e-09 -1.8737439e-07 1.8707656e-07 -389.26513 0 1460800 -389.26513 -389.26513 -7.8438894e-10 1.2563324e-09 -9.8964033e-09 6.2869041e-09 -389.26513 0 1460843 -389.26513 -389.26513 3.672656e-08 4.7131233e-08 4.5117844e-08 1.7930604e-08 -389.26513 0 Loop time of 0.777548 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261527533 -389.265131577 -389.265131577 Force two-norm initial, final = 0.645391 8.05499e-11 Force max component initial, final = 0.593208 5.59983e-11 Final line search alpha, max atom move = 1 5.59983e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63923 | 0.63923 | 0.63923 | 0.0 | 82.21 Neigh | 0.028954 | 0.028954 | 0.028954 | 0.0 | 3.72 Comm | 0.026915 | 0.026915 | 0.026915 | 0.0 | 3.46 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.16 Other | | 0.08103 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1460843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460843 -389.17906 -389.17906 222.55649 36.957536 107.0448 523.66713 -389.17906 0 1460900 -389.18268 -389.18268 -2.6219715 -2.9237319 -3.4603138 -1.4818689 -389.18268 0 1461000 -389.18274 -389.18274 10.463382 15.155899 8.7498772 7.4843695 -389.18274 0 1461100 -389.18275 -389.18275 -0.43647853 -0.097807418 -0.72439923 -0.48722893 -389.18275 0 1461200 -389.18275 -389.18275 -0.045997454 -0.14061766 0.47132949 -0.46870419 -389.18275 0 1461300 -389.18275 -389.18275 -0.0022238865 -0.011916268 0.13851727 -0.13327266 -389.18275 0 1461400 -389.18275 -389.18275 0.013049081 0.0099543882 0.030216641 -0.0010237863 -389.18275 0 1461421 -389.18275 -389.18275 0.00042922939 0.0018009992 0.0049029307 -0.0054162417 -389.18275 0 Loop time of 0.414246 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 = -389.179061154 -389.182753156 -389.182753156 Force two-norm initial, final = 0.673421 1.86232e-05 Force max component initial, final = 0.622117 6.43392e-06 Final line search alpha, max atom move = 1 6.43392e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3265 | 0.3265 | 0.3265 | 0.0 | 78.82 Neigh | 0.029409 | 0.029409 | 0.029409 | 0.0 | 7.10 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 3.60 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.14 Other | | 0.04275 | | | 10.32 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1461421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461421 -389.24674 -389.24674 -137.09313 -13.419108 -59.052038 -338.80825 -389.24674 0 1461500 -389.24851 -389.24851 9.192958 19.149301 -11.490343 19.919916 -389.24851 0 1461600 -389.24854 -389.24854 0.39727931 0.36081687 0.36085756 0.47016351 -389.24854 0 1461700 -389.24854 -389.24854 0.0058881451 0.010588154 -0.06902119 0.076097471 -389.24854 0 1461800 -389.24854 -389.24854 0.0031633999 0.0055744309 0.006562495 -0.002646726 -389.24854 0 1461900 -389.24854 -389.24854 9.1129674e-08 -3.0433922e-07 7.5301849e-07 -1.7529025e-07 -389.24854 0 1462000 -389.24854 -389.24854 -3.1230806e-08 -1.1497416e-07 -2.444333e-08 4.5725069e-08 -389.24854 0 1462005 -389.24854 -389.24854 4.7657342e-09 3.375748e-08 -2.630353e-08 6.8432532e-09 -389.24854 0 Loop time of 0.372085 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24673591 -389.248535906 -389.248535906 Force two-norm initial, final = 0.433255 6.96315e-11 Force max component initial, final = 0.402641 4.01055e-11 Final line search alpha, max atom move = 1 4.01055e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30346 | 0.30346 | 0.30346 | 0.0 | 81.56 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 4.49 Comm | 0.012876 | 0.012876 | 0.012876 | 0.0 | 3.46 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.15 Other | | 0.03839 | | | 10.32 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: 14218 ave 14218 max 14218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14218 Ave neighs/atom = 122.569 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 : 1462005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462005 -389.17407 -389.17407 177.62125 16.869246 85.131012 430.8635 -389.17407 0 1462100 -389.17652 -389.17652 -0.23177019 -7.9536899 -4.1813391 11.439718 -389.17652 0 1462200 -389.17654 -389.17654 0.41936674 0.53739907 0.98394008 -0.26323894 -389.17654 0 1462300 -389.17654 -389.17654 0.18793872 0.10265748 0.36054898 0.10060969 -389.17654 0 1462400 -389.17654 -389.17654 0.034537267 0.030259127 0.051405632 0.021947043 -389.17654 0 1462500 -389.17654 -389.17654 0.00049958144 0.00034308237 0.00027380167 0.00088186029 -389.17654 0 1462548 -389.17654 -389.17654 -0.0015587156 -0.0018206441 -0.00090015134 -0.0019553513 -389.17654 0 Loop time of 0.350085 on 1 procs for 543 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 = -389.174068761 -389.176543643 -389.176543643 Force two-norm initial, final = 0.551574 3.37197e-06 Force max component initial, final = 0.511919 2.32299e-06 Final line search alpha, max atom move = 1 2.32299e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28737 | 0.28737 | 0.28737 | 0.0 | 82.09 Neigh | 0.013587 | 0.013587 | 0.013587 | 0.0 | 3.88 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 3.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.15 Other | | 0.03647 | | | 10.42 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 45 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 : 1462548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462548 -389.1126 -389.1126 165.6372 50.945785 66.291525 379.67429 -389.1126 0 1462600 -389.11444 -389.11444 -4.7389218 -4.3923544 -0.76097088 -9.0634402 -389.11444 0 1462700 -389.1145 -389.1145 1.3274966 -0.84580606 -0.15977767 4.9880737 -389.1145 0 1462800 -389.1145 -389.1145 0.32267282 1.170637 0.32828151 -0.53089999 -389.1145 0 1462900 -389.1145 -389.1145 0.00063274252 0.36848631 -0.089273935 -0.27731415 -389.1145 0 1463000 -389.1145 -389.1145 8.7510541e-05 -0.00043986514 0.00023917962 0.00046321715 -389.1145 0 1463100 -389.1145 -389.1145 1.6482357e-05 -0.0004190879 5.5351956e-05 0.00041318301 -389.1145 0 1463200 -389.1145 -389.1145 4.0545237e-09 -1.3987464e-06 5.0076799e-07 9.1014195e-07 -389.1145 0 1463209 -389.1145 -389.1145 8.2604703e-07 9.1464543e-07 6.760752e-07 8.8742046e-07 -389.1145 0 Loop time of 0.421795 on 1 procs for 661 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112598041 -389.114503506 -389.114503506 Force two-norm initial, final = 0.486118 2.6039e-09 Force max component initial, final = 0.451225 1.08728e-09 Final line search alpha, max atom move = 1 1.08728e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33361 | 0.33361 | 0.33361 | 0.0 | 79.09 Neigh | 0.030572 | 0.030572 | 0.030572 | 0.0 | 7.25 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.57 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.16 Other | | 0.04176 | | | 9.90 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 100 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 : 1463209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463209 -389.0651 -389.0651 106.93922 -14.268104 29.584558 305.50119 -389.0651 0 1463300 -389.06624 -389.06624 -1.0560946 -0.75068724 -0.89323954 -1.5243569 -389.06624 0 1463400 -389.06625 -389.06625 0.97109973 0.22016271 1.4172871 1.2758494 -389.06625 0 1463500 -389.06625 -389.06625 1.1839883 0.91078851 0.56365294 2.0775235 -389.06625 0 1463600 -389.06625 -389.06625 0.24518775 0.17490313 0.25383589 0.30682422 -389.06625 0 1463700 -389.06625 -389.06625 -0.090693493 -0.097963075 -0.10248875 -0.071628656 -389.06625 0 1463800 -389.06625 -389.06625 -4.1385912e-05 0.0013007443 -0.00093122183 -0.00049368017 -389.06625 0 1463900 -389.06625 -389.06625 -1.2663667e-06 1.8066498e-06 -5.1067772e-06 -4.9897282e-07 -389.06625 0 1464000 -389.06625 -389.06625 -2.8505134e-08 -5.0113158e-08 -1.6584636e-08 -1.8817607e-08 -389.06625 0 1464054 -389.06625 -389.06625 1.0514437e-08 9.8425252e-09 1.2249163e-08 9.4516215e-09 -389.06625 0 Loop time of 0.527469 on 1 procs for 845 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 = -389.065100377 -389.06625305 -389.06625305 Force two-norm initial, final = 0.382388 4.68274e-11 Force max component initial, final = 0.363173 1.45654e-11 Final line search alpha, max atom move = 1 1.45654e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42857 | 0.42857 | 0.42857 | 0.0 | 81.25 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 4.79 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 3.47 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.15 Other | | 0.0544 | | | 10.31 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1464054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464054 -389.02832 -389.02832 80.606742 -14.601147 2.9126191 253.50876 -389.02832 0 1464100 -389.02902 -389.02902 -3.1639424 -3.9959283 -5.5829539 0.087055078 -389.02902 0 1464200 -389.02907 -389.02907 0.66113412 2.7799016 0.075351086 -0.87185035 -389.02907 0 1464300 -389.02907 -389.02907 -0.8260404 -0.98409764 -0.66987759 -0.82414598 -389.02907 0 1464400 -389.02907 -389.02907 -0.0056296768 -0.032308681 0.023892942 -0.0084732909 -389.02907 0 1464500 -389.02907 -389.02907 -0.0083762436 -0.019113959 -0.0070152022 0.0010004306 -389.02907 0 1464600 -389.02907 -389.02907 -0.00076418589 -0.00088135597 -0.00067142822 -0.00073977349 -389.02907 0 1464700 -389.02907 -389.02907 -2.4474724e-05 -2.6723396e-05 -2.3350229e-05 -2.3350546e-05 -389.02907 0 1464719 -389.02907 -389.02907 -2.3180856e-07 5.1378917e-08 2.1948636e-06 -2.9416682e-06 -389.02907 0 Loop time of 0.412581 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028321175 -389.029066613 -389.029066613 Force two-norm initial, final = 0.314033 7.35988e-09 Force max component initial, final = 0.301422 3.49721e-09 Final line search alpha, max atom move = 1 3.49721e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34079 | 0.34079 | 0.34079 | 0.0 | 82.60 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 3.43 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.41 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.14 Other | | 0.04285 | | | 10.38 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: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1464719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464719 -389.00432 -389.00432 145.57218 157.2179 15.822154 263.67647 -389.00432 0 1464800 -389.00503 -389.00503 -9.3462266 3.3108614 -19.754549 -11.594992 -389.00503 0 1464900 -389.00506 -389.00506 -0.19414076 -0.28376855 0.12198911 -0.42064283 -389.00506 0 1465000 -389.00506 -389.00506 0.016538997 -0.18415652 0.033522864 0.20025064 -389.00506 0 1465100 -389.00506 -389.00506 -0.57949506 -0.7121818 -0.53939908 -0.4869043 -389.00506 0 1465200 -389.00506 -389.00506 0.029883211 0.23112237 -0.11197593 -0.029496815 -389.00506 0 1465300 -389.00506 -389.00506 0.0033160934 -0.011223929 -0.056434194 0.077606403 -389.00506 0 1465400 -389.00506 -389.00506 0.013345622 0.030965002 0.020221199 -0.011149334 -389.00506 0 1465500 -389.00506 -389.00506 0.0026948625 0.0032958874 0.0024175094 0.0023711909 -389.00506 0 1465600 -389.00506 -389.00506 -3.771312e-06 -4.7797016e-06 1.037937e-05 -1.6913604e-05 -389.00506 0 1465610 -389.00506 -389.00506 3.3789016e-05 6.8838684e-06 4.31122e-05 5.1370979e-05 -389.00506 0 Loop time of 0.596468 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 = -389.004317566 -389.005056191 -389.005056191 Force two-norm initial, final = 0.373516 1.21849e-07 Force max component initial, final = 0.31356 6.10898e-08 Final line search alpha, max atom move = 1 6.10898e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49059 | 0.49059 | 0.49059 | 0.0 | 82.25 Neigh | 0.02011 | 0.02011 | 0.02011 | 0.0 | 3.37 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 3.45 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.14 Other | | 0.06416 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1465610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465610 -388.99567 -388.99567 110.96413 113.10842 14.085859 205.6981 -388.99567 0 1465700 -388.99602 -388.99602 1.2688296 5.809864 -0.46072508 -1.5426503 -388.99602 0 1465800 -388.99602 -388.99602 -0.6123364 -0.51237766 -0.66955439 -0.65507717 -388.99602 0 1465900 -388.99602 -388.99602 -0.00038293503 -0.0017438471 -0.0012460147 0.0018410567 -388.99602 0 1466000 -388.99602 -388.99602 -0.00048437724 -0.00023845298 -0.00025643231 -0.00095824642 -388.99602 0 1466100 -388.99602 -388.99602 -8.6575055e-05 -5.7841431e-05 -0.00014072007 -6.1163665e-05 -388.99602 0 1466200 -388.99602 -388.99602 -2.8646636e-06 -3.9901829e-06 -8.2713771e-07 -3.7766701e-06 -388.99602 0 1466300 -388.99602 -388.99602 -6.5483849e-09 -1.4976768e-08 -1.2013684e-08 7.3452977e-09 -388.99602 0 1466400 -388.99602 -388.99602 -7.8977588e-10 5.3875105e-10 -1.5448295e-09 -1.3632492e-09 -388.99602 0 1466500 -388.99602 -388.99602 -3.7029852e-10 -2.2136986e-09 -2.084852e-10 1.3112883e-09 -388.99602 0 1466539 -388.99602 -388.99602 1.5977153e-09 1.5932837e-09 2.2114386e-09 9.8842376e-10 -388.99602 0 Loop time of 0.599601 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99567208 -388.996023351 -388.996023351 Force two-norm initial, final = 0.282816 3.73065e-12 Force max component initial, final = 0.244674 2.63128e-12 Final line search alpha, max atom move = 1 2.63128e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49995 | 0.49995 | 0.49995 | 0.0 | 83.38 Neigh | 0.015447 | 0.015447 | 0.015447 | 0.0 | 2.58 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 3.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.15 Other | | 0.06306 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 48 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 : 1466539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466539 -388.99792 -388.99792 2.2875466 -81.201227 0.53002663 87.53384 -388.99792 0 1466600 -388.99798 -388.99798 0.039602468 -1.0137305 0.9575481 0.17498976 -388.99798 0 1466700 -388.99798 -388.99798 0.55612212 0.64529177 0.55734743 0.46572717 -388.99798 0 1466800 -388.99799 -388.99799 0.29909188 0.1893276 0.45769931 0.25024872 -388.99799 0 1466900 -388.99799 -388.99799 0.1631558 0.088494705 0.14815955 0.25281315 -388.99799 0 1467000 -388.99799 -388.99799 0.00017944217 -0.0027632203 0.0055346277 -0.0022330808 -388.99799 0 1467100 -388.99799 -388.99799 -0.00038539559 -0.00043059318 -0.00029298464 -0.00043260893 -388.99799 0 1467200 -388.99799 -388.99799 5.4202803e-07 4.9573201e-06 -2.4008266e-06 -9.3040938e-07 -388.99799 0 1467300 -388.99799 -388.99799 -2.4010472e-07 8.4644716e-08 -6.3005219e-07 -1.749067e-07 -388.99799 0 1467400 -388.99799 -388.99799 3.0113828e-09 7.135153e-09 2.7566843e-10 1.623327e-09 -388.99799 0 1467500 -388.99799 -388.99799 4.9470399e-10 2.5167984e-09 -2.24636e-10 -8.0805039e-10 -388.99799 0 1467523 -388.99799 -388.99799 -1.302576e-09 -3.3522444e-09 -3.1604296e-09 2.604946e-09 -388.99799 0 Loop time of 0.595176 on 1 procs for 984 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99791729 -388.997985206 -388.997985206 Force two-norm initial, final = 0.143724 6.56042e-12 Force max component initial, final = 0.10414 3.98879e-12 Final line search alpha, max atom move = 1 3.98879e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50588 | 0.50588 | 0.50588 | 0.0 | 85.00 Neigh | 0.0058327 | 0.0058327 | 0.0058327 | 0.0 | 0.98 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 3.28 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.15 Other | | 0.06288 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1467523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467523 -389.01426 -389.01426 -37.563539 -137.94891 3.4241125 21.834183 -389.01426 0 1467600 -389.01444 -389.01444 -0.055177082 -0.018221977 0.02706388 -0.17437315 -389.01444 0 1467700 -389.01444 -389.01444 0.02736389 0.070968245 0.036826533 -0.025703106 -389.01444 0 1467772 -389.01444 -389.01444 0.006498591 0.025939479 0.0020290597 -0.0084727657 -389.01444 0 Loop time of 0.147117 on 1 procs for 249 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 = -389.014255239 -389.014435458 -389.014435458 Force two-norm initial, final = 0.174436 5.72109e-05 Force max component initial, final = 0.164123 3.08657e-05 Final line search alpha, max atom move = 1 3.08657e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12404 | 0.12404 | 0.12404 | 0.0 | 84.31 Neigh | 0.003212 | 0.003212 | 0.003212 | 0.0 | 2.18 Comm | 0.004915 | 0.004915 | 0.004915 | 0.0 | 3.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.14 Other | | 0.0147 | | | 9.99 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: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1467772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467772 -389.0429 -389.0429 -50.37395 3.3957197 -7.9392634 -146.57831 -389.0429 0 1467800 -389.04327 -389.04327 5.0227244 6.8578302 8.8706439 -0.66030106 -389.04327 0 1467900 -389.04329 -389.04329 -0.7293892 -1.2751261 -0.94513699 0.032095465 -389.04329 0 1468000 -389.04329 -389.04329 -0.32033651 -0.40023779 -0.34062177 -0.22014996 -389.04329 0 1468100 -389.04329 -389.04329 -0.23684657 -0.19491002 -0.24206642 -0.27356328 -389.04329 0 1468160 -389.04329 -389.04329 -0.012375707 0.026124502 -0.014443507 -0.048808117 -389.04329 0 Loop time of 0.242302 on 1 procs for 388 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 = -389.042895448 -389.043285836 -389.043285836 Force two-norm initial, final = 0.187733 9.46567e-05 Force max component initial, final = 0.174381 5.80685e-05 Final line search alpha, max atom move = 1 5.80685e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19764 | 0.19764 | 0.19764 | 0.0 | 81.57 Neigh | 0.011608 | 0.011608 | 0.011608 | 0.0 | 4.79 Comm | 0.0083418 | 0.0083418 | 0.0083418 | 0.0 | 3.44 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.15 Other | | 0.02427 | | | 10.02 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: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 1468160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468160 -389.08065 -389.08065 -73.176281 19.547384 -30.12296 -208.95327 -389.08065 0 1468200 -389.08132 -389.08132 0.007020758 -2.0695927 -3.4058605 5.4965155 -389.08132 0 1468300 -389.08135 -389.08135 -0.22017274 2.6694836 -1.3751506 -1.9548512 -389.08135 0 1468400 -389.08135 -389.08135 0.02354804 0.374057 -0.22190549 -0.081507398 -389.08135 0 1468500 -389.08135 -389.08135 -0.42211921 -0.56168616 -0.20247906 -0.50219241 -389.08135 0 1468600 -389.08135 -389.08135 0.0012857864 -0.0079990402 0.010693343 0.0011630562 -389.08135 0 1468664 -389.08135 -389.08135 0.0084757106 0.010831384 0.0064108061 0.0081849422 -389.08135 0 Loop time of 0.311226 on 1 procs for 504 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 = -389.080645603 -389.081351699 -389.081351699 Force two-norm initial, final = 0.267526 1.79001e-05 Force max component initial, final = 0.248567 1.28829e-05 Final line search alpha, max atom move = 1 1.28829e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25753 | 0.25753 | 0.25753 | 0.0 | 82.75 Neigh | 0.01125 | 0.01125 | 0.01125 | 0.0 | 3.61 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 3.37 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.16 Other | | 0.03139 | | | 10.09 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1468664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468664 -389.12951 -389.12951 -156.72885 -107.88914 -69.318815 -292.97859 -389.12951 0 1468700 -389.13085 -389.13085 2.5320274 1.110419 3.1913815 3.2942816 -389.13085 0 1468800 -389.13091 -389.13091 -0.37790415 -0.25251133 -1.9400172 1.058816 -389.13091 0 1468900 -389.13091 -389.13091 -0.10379351 -0.11314954 0.15187284 -0.35010383 -389.13091 0 1469000 -389.13091 -389.13091 -0.36666267 -0.25801896 -0.25222065 -0.58974841 -389.13091 0 1469100 -389.13091 -389.13091 -0.010590057 -0.02879024 -0.07194219 0.068962257 -389.13091 0 1469200 -389.13091 -389.13091 -0.0049882046 -0.038589528 -0.0013728553 0.02499777 -389.13091 0 1469300 -389.13091 -389.13091 -0.00076023994 -0.0063673296 0.0034111547 0.00067545512 -389.13091 0 1469400 -389.13091 -389.13091 1.7079137e-05 -0.00027586497 -0.0008344998 0.0011616022 -389.13091 0 1469500 -389.13091 -389.13091 2.3812225e-07 -7.9573365e-07 8.4472551e-06 -6.9371547e-06 -389.13091 0 1469600 -389.13091 -389.13091 1.3776594e-08 3.1106834e-08 4.6341093e-08 -3.6118145e-08 -389.13091 0 1469613 -389.13091 -389.13091 -1.4674074e-08 -1.460632e-08 -9.2213977e-09 -2.0194503e-08 -389.13091 0 Loop time of 0.604759 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129506229 -389.130913075 -389.130913075 Force two-norm initial, final = 0.400836 3.26565e-11 Force max component initial, final = 0.348479 2.40193e-11 Final line search alpha, max atom move = 1 2.40193e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50387 | 0.50387 | 0.50387 | 0.0 | 83.32 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 2.77 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 3.34 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.14 Other | | 0.06291 | | | 10.40 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1469613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469613 -389.1871 -389.1871 -152.68554 -70.114925 -75.741724 -312.19998 -389.1871 0 1469700 -389.18883 -389.18883 -29.493195 -28.627174 -30.501187 -29.351222 -389.18883 0 1469800 -389.18883 -389.18883 0.18485655 0.86722737 0.12092203 -0.43357976 -389.18883 0 1469900 -389.18883 -389.18883 -0.0078932669 0.016126937 -0.02263087 -0.017175867 -389.18883 0 1470000 -389.18883 -389.18883 -1.2528463e-05 -3.1791458e-05 -5.4296243e-05 4.8502313e-05 -389.18883 0 1470100 -389.18883 -389.18883 -4.4647002e-08 2.7344343e-06 -1.308659e-06 -1.5597163e-06 -389.18883 0 1470200 -389.18883 -389.18883 2.8125022e-09 1.0405122e-08 6.2560969e-09 -8.2237127e-09 -389.18883 0 1470300 -389.18883 -389.18883 5.450154e-10 6.7318763e-11 -5.7240135e-10 2.1401288e-09 -389.18883 0 1470340 -389.18883 -389.18883 -2.2245298e-09 -3.1814707e-09 -1.6097205e-09 -1.8823982e-09 -389.18883 0 Loop time of 0.463283 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 = -389.187104516 -389.188834039 -389.188834039 Force two-norm initial, final = 0.416005 4.89011e-12 Force max component initial, final = 0.371256 3.78249e-12 Final line search alpha, max atom move = 1 3.78249e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38011 | 0.38011 | 0.38011 | 0.0 | 82.05 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 4.17 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 3.38 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.15 Other | | 0.04738 | | | 10.23 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1470340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470340 -389.24803 -389.24803 -216.54261 -94.929419 -89.964629 -464.73379 -389.24803 0 1470400 -389.25112 -389.25112 4.5232817 4.4607732 -2.6638383 11.77291 -389.25112 0 1470500 -389.25124 -389.25124 -1.8594436 -1.6668733 -1.5363964 -2.3750612 -389.25124 0 1470600 -389.25124 -389.25124 0.033566136 0.071425583 0.052908091 -0.023635267 -389.25124 0 1470700 -389.25124 -389.25124 0.00022820079 0.0023783486 -0.0011774959 -0.00051625035 -389.25124 0 1470800 -389.25124 -389.25124 -0.00095421862 -0.0009428548 -0.0010053547 -0.00091444635 -389.25124 0 1470900 -389.25124 -389.25124 6.2664723e-07 2.4575926e-06 -4.1937334e-07 -1.5827758e-07 -389.25124 0 1471000 -389.25124 -389.25124 -1.8194858e-08 2.5343222e-09 3.6615009e-09 -6.0780398e-08 -389.25124 0 1471100 -389.25124 -389.25124 1.9131928e-08 2.154811e-08 1.6673321e-08 1.9174354e-08 -389.25124 0 1471109 -389.25124 -389.25124 -1.1484505e-08 -1.2803784e-08 -9.2045259e-09 -1.2445205e-08 -389.25124 0 Loop time of 0.514972 on 1 procs for 769 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248034571 -389.251237487 -389.251237487 Force two-norm initial, final = 0.597398 2.44493e-11 Force max component initial, final = 0.55252 1.5216e-11 Final line search alpha, max atom move = 1 1.5216e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40721 | 0.40721 | 0.40721 | 0.0 | 79.08 Neigh | 0.03703 | 0.03703 | 0.03703 | 0.0 | 7.19 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 3.58 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.14 Other | | 0.05141 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 110 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 : 1471109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471109 -389.31317 -389.31317 -254.68499 -108.6029 -93.228801 -562.22326 -389.31317 0 1471200 -389.31695 -389.31695 23.601054 10.579447 36.163537 24.060177 -389.31695 0 1471300 -389.317 -389.317 -0.1390324 -0.076838472 -0.1817212 -0.15853753 -389.317 0 1471400 -389.317 -389.317 -0.66131819 -0.78525502 -0.54004987 -0.65864969 -389.317 0 1471500 -389.317 -389.317 -0.05370704 -0.074513769 0.0086413701 -0.095248721 -389.317 0 1471600 -389.317 -389.317 0.0046373265 0.0081995186 0.0032725411 0.0024399197 -389.317 0 1471700 -389.317 -389.317 0.0051101411 0.0046024019 0.0060509462 0.0046770751 -389.317 0 1471800 -389.317 -389.317 0.00055313483 0.0015323175 -8.8554325e-05 0.0002156413 -389.317 0 1471900 -389.317 -389.317 1.6752098e-05 1.692945e-05 1.7184509e-05 1.6142335e-05 -389.317 0 1472000 -389.317 -389.317 2.5184002e-08 5.65473e-08 3.2465126e-09 1.5758193e-08 -389.317 0 1472100 -389.317 -389.317 -5.0777336e-09 -2.8760417e-09 -2.7252617e-09 -9.6318973e-09 -389.317 0 1472148 -389.317 -389.317 -3.6048032e-09 -1.0421593e-08 7.2771152e-10 -1.1205276e-09 -389.317 0 Loop time of 0.686529 on 1 procs for 1039 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313168459 -389.317002335 -389.317002335 Force two-norm initial, final = 0.712829 1.37731e-11 Force max component initial, final = 0.668158 1.23794e-11 Final line search alpha, max atom move = 1 1.23794e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5605 | 0.5605 | 0.5605 | 0.0 | 81.64 Neigh | 0.030438 | 0.030438 | 0.030438 | 0.0 | 4.43 Comm | 0.023539 | 0.023539 | 0.023539 | 0.0 | 3.43 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.14 Other | | 0.0709 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1472148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472148 -389.37331 -389.37331 -183.53534 -71.411711 -66.535499 -412.65881 -389.37331 0 1472200 -389.37561 -389.37561 -1.7835175 9.9764641 -10.393308 -4.9337082 -389.37561 0 1472300 -389.37569 -389.37569 -0.79327415 4.4127391 -4.2419893 -2.5505722 -389.37569 0 1472400 -389.37569 -389.37569 0.013427876 0.11703652 0.25467836 -0.33143125 -389.37569 0 1472500 -389.37569 -389.37569 0.047851102 -0.40103177 0.38782283 0.15676225 -389.37569 0 1472600 -389.37569 -389.37569 0.13153165 0.15975482 0.10084765 0.13399249 -389.37569 0 1472700 -389.37569 -389.37569 0.0096565509 0.0033457914 0.014791934 0.010831928 -389.37569 0 1472800 -389.37569 -389.37569 0.0032282842 0.018296346 -0.019212294 0.010600801 -389.37569 0 1472900 -389.37569 -389.37569 6.9685604e-05 1.1145471e-05 0.0001767473 2.1164041e-05 -389.37569 0 1473000 -389.37569 -389.37569 -5.406785e-07 1.3130841e-05 5.8004199e-05 -7.2757076e-05 -389.37569 0 1473100 -389.37569 -389.37569 1.9077769e-08 2.3344398e-09 6.5018867e-08 -1.012e-08 -389.37569 0 1473200 -389.37569 -389.37569 -5.7380337e-10 -2.108008e-09 5.2175966e-09 -4.8309987e-09 -389.37569 0 1473204 -389.37569 -389.37569 6.6204424e-09 1.1854362e-08 4.272682e-09 3.7342834e-09 -389.37569 0 Loop time of 0.66497 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373311368 -389.375693422 -389.375693422 Force two-norm initial, final = 0.526761 1.56942e-11 Force max component initial, final = 0.490213 1.40772e-11 Final line search alpha, max atom move = 1 1.40772e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54865 | 0.54865 | 0.54865 | 0.0 | 82.51 Neigh | 0.025369 | 0.025369 | 0.025369 | 0.0 | 3.82 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 3.36 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.14 Other | | 0.06747 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 76 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 : 1473204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473204 -389.41612 -389.41612 -102.06268 -59.519982 -19.587811 -227.08023 -389.41612 0 1473300 -389.4172 -389.4172 -0.37602268 0.051387701 -0.54858922 -0.63086651 -389.4172 0 1473400 -389.4172 -389.4172 -0.025809115 0.02246075 -0.06828155 -0.031606544 -389.4172 0 1473500 -389.4172 -389.4172 -0.0094134516 -0.011151932 -0.010662448 -0.0064259745 -389.4172 0 1473600 -389.4172 -389.4172 -4.4486622e-05 -0.0056412123 0.0033019944 0.0022057581 -389.4172 0 1473700 -389.4172 -389.4172 1.2165808e-06 1.9980632e-07 1.8343339e-06 1.6156022e-06 -389.4172 0 1473800 -389.4172 -389.4172 8.9508037e-08 5.4239514e-08 1.018213e-07 1.1246329e-07 -389.4172 0 1473880 -389.4172 -389.4172 -1.6910354e-09 -2.1223699e-10 4.7883199e-11 -4.9087525e-09 -389.4172 0 Loop time of 0.453792 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4161241 -389.417204584 -389.417204584 Force two-norm initial, final = 0.301069 7.93597e-12 Force max component initial, final = 0.269682 5.83002e-12 Final line search alpha, max atom move = 1 5.83002e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37989 | 0.37989 | 0.37989 | 0.0 | 83.71 Neigh | 0.010496 | 0.010496 | 0.010496 | 0.0 | 2.31 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.28 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.15 Other | | 0.04775 | | | 10.52 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1473880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473880 -389.43396 -389.43396 -26.310796 -48.994042 34.58397 -64.522316 -389.43396 0 1473900 -389.4342 -389.4342 0.95236651 12.834951 2.2309937 -12.208845 -389.4342 0 1474000 -389.43422 -389.43422 0.035390526 0.16502375 0.19492085 -0.25377302 -389.43422 0 1474100 -389.43422 -389.43422 0.0063677136 -0.043017394 0.22909973 -0.16697919 -389.43422 0 1474200 -389.43422 -389.43422 0.034902079 0.038489359 0.046656532 0.019560346 -389.43422 0 1474300 -389.43422 -389.43422 1.4867341e-07 2.7583472e-05 -2.6020178e-05 -1.1172732e-06 -389.43422 0 1474400 -389.43422 -389.43422 7.5586492e-09 8.2141984e-09 6.7092196e-09 7.7525296e-09 -389.43422 0 1474500 -389.43422 -389.43422 -4.4323868e-08 -4.0106995e-08 -5.4284989e-08 -3.857962e-08 -389.43422 0 1474517 -389.43422 -389.43422 -4.649888e-09 -1.2931531e-08 -3.3152761e-08 3.2134628e-08 -389.43422 0 Loop time of 0.408596 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433963068 -389.434224417 -389.434224417 Force two-norm initial, final = 0.117638 5.72004e-11 Force max component initial, final = 0.0766149 3.93604e-11 Final line search alpha, max atom move = 1 3.93604e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34312 | 0.34312 | 0.34312 | 0.0 | 83.98 Neigh | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 2.23 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 3.28 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.16 Other | | 0.04219 | | | 10.33 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: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 1474517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474517 -389.42558 -389.42558 39.762255 22.84189 85.38047 11.064406 -389.42558 0 1474600 -389.42572 -389.42572 0.78564908 1.3268666 0.15142529 0.87865538 -389.42572 0 1474700 -389.42572 -389.42572 0.14290981 0.09667152 0.14523185 0.18682606 -389.42572 0 1474800 -389.42572 -389.42572 0.031712937 -0.0023032628 0.028495362 0.068946712 -389.42572 0 1474900 -389.42572 -389.42572 0.00059869611 0.001444319 0.0001894865 0.00016228285 -389.42572 0 1475000 -389.42572 -389.42572 1.361339e-05 -0.00051953813 0.00073279561 -0.00017241731 -389.42572 0 1475100 -389.42572 -389.42572 -2.3704171e-08 3.404653e-08 4.9596943e-08 -1.5475599e-07 -389.42572 0 1475200 -389.42572 -389.42572 2.4814871e-07 3.0201305e-07 2.6469548e-07 1.777376e-07 -389.42572 0 1475242 -389.42572 -389.42572 -6.8277614e-09 -2.023727e-09 -2.100035e-08 2.5407924e-09 -389.42572 0 Loop time of 0.451992 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425582319 -389.425721668 -389.425721668 Force two-norm initial, final = 0.116076 3.39295e-11 Force max component initial, final = 0.101374 2.49327e-11 Final line search alpha, max atom move = 1 2.49327e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38581 | 0.38581 | 0.38581 | 0.0 | 85.36 Neigh | 0.0034661 | 0.0034661 | 0.0034661 | 0.0 | 0.77 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 3.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.15 Other | | 0.04735 | | | 10.48 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1475242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475242 -389.38672 -389.38672 128.29697 91.395233 110.2616 183.23407 -389.38672 0 1475300 -389.38805 -389.38805 3.12003 0.35480071 6.9634891 2.0418002 -389.38805 0 1475400 -389.38806 -389.38806 -0.13770257 -0.18227679 -0.13461706 -0.096213852 -389.38806 0 1475500 -389.38806 -389.38806 -0.13485344 0.10029614 -0.10107453 -0.40378194 -389.38806 0 1475600 -389.38806 -389.38806 -0.038480529 -0.16701269 0.055768141 -0.0041970348 -389.38806 0 1475700 -389.38806 -389.38806 2.8910085e-05 -0.00023580512 -0.00045643373 0.0007789691 -389.38806 0 1475792 -389.38806 -389.38806 -2.329119e-06 1.8977243e-05 -1.5423867e-05 -1.0540733e-05 -389.38806 0 Loop time of 0.35757 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 = -389.386722628 -389.388059234 -389.388059234 Force two-norm initial, final = 0.313593 1.19636e-07 Force max component initial, final = 0.217568 2.84067e-08 Final line search alpha, max atom move = 1 2.84067e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2869 | 0.2869 | 0.2869 | 0.0 | 80.24 Neigh | 0.022569 | 0.022569 | 0.022569 | 0.0 | 6.31 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.47 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.14 Other | | 0.03509 | | | 9.81 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 70 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 : 1475792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475792 -389.31748 -389.31748 223.80612 136.47225 102.16645 432.77965 -389.31748 0 1475800 -389.32048 -389.32048 -213.81928 -168.56915 -220.66249 -252.22619 -389.32048 0 1475900 -389.32086 -389.32086 -13.284484 12.445008 -34.679439 -17.619021 -389.32086 0 1476000 -389.32088 -389.32088 -0.014215041 0.0072376182 0.0010714239 -0.050954166 -389.32088 0 1476100 -389.32088 -389.32088 -0.26022469 -0.30633713 -0.25451453 -0.2198224 -389.32088 0 1476200 -389.32088 -389.32088 0.00066822954 -0.0021923757 0.00075600275 0.0034410616 -389.32088 0 1476300 -389.32088 -389.32088 8.2631264e-05 -0.0029134002 0.00055833564 0.0026029584 -389.32088 0 1476350 -389.32088 -389.32088 -2.1162669e-07 -0.00035266442 6.925608e-05 0.00028277346 -389.32088 0 Loop time of 0.342419 on 1 procs for 558 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 = -389.317483676 -389.32087808 -389.32087808 Force two-norm initial, final = 0.598334 6.61865e-07 Force max component initial, final = 0.513952 4.18958e-07 Final line search alpha, max atom move = 1 4.18958e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28531 | 0.28531 | 0.28531 | 0.0 | 83.32 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 3.22 Comm | 0.011385 | 0.011385 | 0.011385 | 0.0 | 3.32 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.14 Other | | 0.03413 | | | 9.97 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 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 : 1476350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476350 -389.22467 -389.22467 293.84759 168.23745 94.990795 618.31453 -389.22467 0 1476400 -389.23002 -389.23002 1.7336443 4.988861 0.13277868 0.079293167 -389.23002 0 1476500 -389.23013 -389.23013 -0.12025829 0.057760973 0.22119104 -0.63972689 -389.23013 0 1476600 -389.23013 -389.23013 -0.87132573 -0.35167242 -1.1133706 -1.1489342 -389.23013 0 1476700 -389.23013 -389.23013 0.030845886 -0.0077735805 0.070512856 0.029798383 -389.23013 0 1476800 -389.23013 -389.23013 0.00024521307 -0.00048001025 0.003822294 -0.0026066445 -389.23013 0 1476882 -389.23013 -389.23013 0.0022081078 0.0025372563 0.001549517 0.0025375502 -389.23013 0 Loop time of 0.363732 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224673359 -389.230128635 -389.230128635 Force two-norm initial, final = 0.821164 4.64986e-06 Force max component initial, final = 0.734482 3.01529e-06 Final line search alpha, max atom move = 1 3.01529e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27686 | 0.27686 | 0.27686 | 0.0 | 76.12 Neigh | 0.038195 | 0.038195 | 0.038195 | 0.0 | 10.50 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 3.72 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.0346 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 102 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 : 1476882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476882 -389.11652 -389.11652 323.7165 147.56246 85.920303 737.66673 -389.11652 0 1476900 -389.12294 -389.12294 66.210289 83.991415 95.029372 19.610078 -389.12294 0 1477000 -389.12365 -389.12365 -1.4540807 -0.49342408 -2.2008783 -1.6679396 -389.12365 0 1477100 -389.12369 -389.12369 1.0356692 1.4204594 2.1745983 -0.48805027 -389.12369 0 1477200 -389.12369 -389.12369 -0.18577178 -0.17367541 -0.21885616 -0.16478377 -389.12369 0 1477300 -389.12369 -389.12369 -0.0030402842 -0.0014779916 -0.0051021149 -0.0025407461 -389.12369 0 1477400 -389.12369 -389.12369 -7.0830761e-05 -0.00056722303 0.0001244312 0.00023029955 -389.12369 0 1477500 -389.12369 -389.12369 -3.8586284e-06 -3.626105e-06 -2.646903e-05 1.851925e-05 -389.12369 0 1477600 -389.12369 -389.12369 1.534162e-05 1.7706496e-05 1.459693e-05 1.3721434e-05 -389.12369 0 1477698 -389.12369 -389.12369 -2.0906717e-08 -1.2602758e-07 1.8615385e-08 4.4692046e-08 -389.12369 0 Loop time of 0.532134 on 1 procs for 816 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 = -389.116518979 -389.123689814 -389.123689814 Force two-norm initial, final = 0.95329 3.06319e-10 Force max component initial, final = 0.87656 1.49843e-10 Final line search alpha, max atom move = 1 1.49843e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43731 | 0.43731 | 0.43731 | 0.0 | 82.18 Neigh | 0.020942 | 0.020942 | 0.020942 | 0.0 | 3.94 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 3.39 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.15 Other | | 0.05492 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1477698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477698 -389.00475 -389.00475 312.89814 111.09293 56.307316 771.29419 -389.00475 0 1477700 -389.00526 -389.00526 -38.79823 20.411889 40.779431 -177.58601 -389.00526 0 1477800 -389.01258 -389.01258 -6.0229505 -2.7472207 -12.930302 -2.3913284 -389.01258 0 1477900 -389.01262 -389.01262 1.1605474 2.7099523 0.66516027 0.10652964 -389.01262 0 1478000 -389.01263 -389.01263 -0.40280613 -0.35795448 -0.035518869 -0.81494503 -389.01263 0 1478100 -389.01263 -389.01263 -0.42886933 -0.38406452 -0.32950637 -0.57303712 -389.01263 0 1478200 -389.01263 -389.01263 -0.035257782 -0.050970031 -0.025287604 -0.029515712 -389.01263 0 1478300 -389.01263 -389.01263 -0.022208872 -0.073377637 -0.056022004 0.062773024 -389.01263 0 1478400 -389.01263 -389.01263 -0.018761664 -0.020073489 -0.015596231 -0.020615271 -389.01263 0 1478500 -389.01263 -389.01263 -0.00039613041 -0.0027462862 0.0017504906 -0.00019259565 -389.01263 0 1478600 -389.01263 -389.01263 -2.1146587e-05 -7.4337173e-05 1.8111651e-05 -7.2142389e-06 -389.01263 0 1478700 -389.01263 -389.01263 -5.7320122e-05 -6.034253e-05 -5.4222376e-05 -5.739546e-05 -389.01263 0 1478800 -389.01263 -389.01263 3.7462803e-08 6.7632385e-07 -1.5164714e-06 9.5253596e-07 -389.01263 0 1478839 -389.01263 -389.01263 2.6844054e-08 2.7660449e-08 5.571014e-07 -5.0422969e-07 -389.01263 0 Loop time of 0.770518 on 1 procs for 1141 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004746908 -389.01262837 -389.01262837 Force two-norm initial, final = 0.978897 8.9882e-10 Force max component initial, final = 0.916923 6.62677e-10 Final line search alpha, max atom move = 1 6.62677e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6307 | 0.6307 | 0.6307 | 0.0 | 81.85 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 4.04 Comm | 0.026362 | 0.026362 | 0.026362 | 0.0 | 3.42 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.15 Other | | 0.08095 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1478839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478839 -388.90142 -388.90142 350.67687 194.61058 59.993747 797.42628 -388.90142 0 1478900 -388.90977 -388.90977 -21.996423 15.239954 -75.045976 -6.1832479 -388.90977 0 1479000 -388.91035 -388.91035 -11.605135 -9.0097237 -13.430552 -12.37513 -388.91035 0 1479100 -388.91037 -388.91037 -0.33459349 -0.75356574 -1.8459108 1.595696 -388.91037 0 1479200 -388.91037 -388.91037 0.07168389 -0.17862101 0.39351394 0.00015873841 -388.91037 0 1479300 -388.91037 -388.91037 0.0058493583 -0.027748587 0.013353014 0.031943648 -388.91037 0 1479400 -388.91037 -388.91037 0.0024546729 0.0031800764 0.0023662649 0.0018176776 -388.91037 0 1479500 -388.91037 -388.91037 6.9631995e-05 -0.00031284692 0.00043849772 8.3245181e-05 -388.91037 0 1479600 -388.91037 -388.91037 9.4641925e-07 -8.5356616e-06 -1.4638256e-06 1.2838745e-05 -388.91037 0 1479700 -388.91037 -388.91037 2.6053428e-09 -2.0121412e-09 4.5591873e-09 5.2689821e-09 -388.91037 0 1479777 -388.91037 -388.91037 -1.6370237e-09 -2.7024289e-09 -1.5742815e-09 -6.3436069e-10 -388.91037 0 Loop time of 0.610297 on 1 procs for 938 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901423661 -388.910369127 -388.910369127 Force two-norm initial, final = 1.02291 7.45903e-12 Force max component initial, final = 0.948513 3.21707e-12 Final line search alpha, max atom move = 1 3.21707e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48843 | 0.48843 | 0.48843 | 0.0 | 80.03 Neigh | 0.039947 | 0.039947 | 0.039947 | 0.0 | 6.55 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 3.46 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.14 Other | | 0.0598 | | | 9.80 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 125 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 : 1479777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479777 -388.81959 -388.81959 397.99878 289.79942 99.723832 804.47308 -388.81959 0 1479800 -388.82738 -388.82738 -220.50201 -331.39288 -54.148488 -275.96466 -388.82738 0 1479900 -388.82926 -388.82926 76.573502 82.176445 91.377151 56.16691 -388.82926 0 1480000 -388.82934 -388.82934 3.4848928 3.3894573 2.7564905 4.3087306 -388.82934 0 1480100 -388.82934 -388.82934 0.44327186 -0.2373768 1.239265 0.32792741 -388.82934 0 1480200 -388.82934 -388.82934 0.23746737 0.27922033 0.26488441 0.16829735 -388.82934 0 1480300 -388.82934 -388.82934 0.00057567989 0.00035363636 0.0014610577 -8.7654355e-05 -388.82934 0 1480370 -388.82934 -388.82934 -8.1334547e-07 8.3838578e-05 -9.6248142e-06 -7.6653801e-05 -388.82934 0 Loop time of 0.427624 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 = -388.819585039 -388.829338549 -388.829338549 Force two-norm initial, final = 1.06088 1.42555e-07 Force max component initial, final = 0.95764 9.98827e-08 Final line search alpha, max atom move = 1 9.98827e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32344 | 0.32344 | 0.32344 | 0.0 | 75.64 Neigh | 0.045877 | 0.045877 | 0.045877 | 0.0 | 10.73 Comm | 0.015859 | 0.015859 | 0.015859 | 0.0 | 3.71 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.14 Other | | 0.04162 | | | 9.73 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: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 138 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 : 1480370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480370 -388.75852 -388.75852 238.72749 158.89681 41.005403 516.28024 -388.75852 0 1480400 -388.76288 -388.76288 39.075945 -44.097517 119.16663 42.158726 -388.76288 0 1480500 -388.76347 -388.76347 11.700301 18.019769 20.207241 -3.1261055 -388.76347 0 1480600 -388.76352 -388.76352 -0.70834084 -1.0653389 -0.138587 -0.92109666 -388.76352 0 1480700 -388.76352 -388.76352 -0.22856016 -0.35217579 -0.027365123 -0.30613958 -388.76352 0 1480800 -388.76352 -388.76352 -0.034149438 0.021715337 0.021617152 -0.1457808 -388.76352 0 1480900 -388.76352 -388.76352 0.01111198 0.0029856063 0.076695079 -0.046344745 -388.76352 0 1481000 -388.76352 -388.76352 0.025061676 0.091851223 -0.017268621 0.00060242696 -388.76352 0 1481100 -388.76352 -388.76352 -0.031846254 -0.032295019 -0.0343419 -0.028901842 -388.76352 0 1481200 -388.76352 -388.76352 -0.00044444973 -0.0031712786 0.0019285066 -9.0577176e-05 -388.76352 0 1481300 -388.76352 -388.76352 -6.3181343e-06 -2.0642371e-05 -4.7703497e-06 6.4583181e-06 -388.76352 0 1481303 -388.76352 -388.76352 6.6480837e-06 9.0125417e-06 5.8081614e-06 5.123548e-06 -388.76352 0 Loop time of 0.618918 on 1 procs for 933 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758520105 -388.76352087 -388.76352087 Force two-norm initial, final = 0.677545 1.96182e-08 Force max component initial, final = 0.615108 1.07432e-08 Final line search alpha, max atom move = 1 1.07432e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50304 | 0.50304 | 0.50304 | 0.0 | 81.28 Neigh | 0.03069 | 0.03069 | 0.03069 | 0.0 | 4.96 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 3.43 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.14 Other | | 0.06289 | | | 10.16 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1481303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481303 -388.70763 -388.70763 207.51033 164.34749 44.68661 413.49688 -388.70763 0 1481400 -388.71155 -388.71155 15.185421 12.493862 7.9433741 25.119027 -388.71155 0 1481500 -388.71165 -388.71165 1.1729358 0.90496897 0.69358303 1.9202553 -388.71165 0 1481600 -388.71165 -388.71165 0.68205197 1.0584935 1.5613748 -0.57371232 -388.71165 0 1481700 -388.71165 -388.71165 0.57167038 0.71807125 -0.52422267 1.5211626 -388.71165 0 1481800 -388.71165 -388.71165 0.052110978 0.046520255 0.04606038 0.063752297 -388.71165 0 1481900 -388.71165 -388.71165 0.047641254 0.041134919 0.12349811 -0.021709268 -388.71165 0 1482000 -388.71165 -388.71165 0.025797947 0.035677876 -0.0014053269 0.043121291 -388.71165 0 1482100 -388.71165 -388.71165 0.00099266583 0.00086315557 0.00092395615 0.0011908858 -388.71165 0 1482200 -388.71165 -388.71165 -4.7866301e-06 -3.1974972e-05 -2.3687701e-05 4.1302783e-05 -388.71165 0 1482300 -388.71165 -388.71165 -2.5280535e-06 -2.4686182e-06 -4.676276e-06 -4.3926617e-07 -388.71165 0 1482400 -388.71165 -388.71165 -2.6559982e-09 -2.9521442e-09 -5.340186e-09 3.2433553e-10 -388.71165 0 1482500 -388.71165 -388.71165 7.285424e-09 -8.6993117e-09 1.0908716e-08 1.9646868e-08 -388.71165 0 1482569 -388.71165 -388.71165 -1.4659539e-09 -6.3149903e-09 -1.9228472e-09 3.8399756e-09 -388.71165 0 Loop time of 0.815767 on 1 procs for 1266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707632731 -388.71165074 -388.71165074 Force two-norm initial, final = 0.559435 9.63244e-12 Force max component initial, final = 0.492918 7.53159e-12 Final line search alpha, max atom move = 1 7.53159e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66079 | 0.66079 | 0.66079 | 0.0 | 81.00 Neigh | 0.042445 | 0.042445 | 0.042445 | 0.0 | 5.20 Comm | 0.028334 | 0.028334 | 0.028334 | 0.0 | 3.47 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.14 Other | | 0.08281 | | | 10.15 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 127 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 : 1482569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482569 -388.672 -388.672 210.66782 255.12014 44.505043 332.37827 -388.672 0 1482600 -388.67511 -388.67511 -43.46771 -43.300041 -49.609814 -37.493277 -388.67511 0 1482700 -388.67554 -388.67554 -2.6589051 1.4662737 -6.5811603 -2.8618288 -388.67554 0 1482800 -388.67555 -388.67555 0.37453766 1.2308429 -1.1310532 1.0238233 -388.67555 0 1482900 -388.67555 -388.67555 -0.79140895 -0.73785094 -0.9978548 -0.63852111 -388.67555 0 1483000 -388.67555 -388.67555 -0.0057338878 -1.131776 -0.077091978 1.1916663 -388.67555 0 1483100 -388.67555 -388.67555 0.059254732 0.049144932 0.073596387 0.055022877 -388.67555 0 1483200 -388.67555 -388.67555 -0.0010490085 -0.0012304441 -0.0011044467 -0.00081213479 -388.67555 0 1483300 -388.67555 -388.67555 -2.0777921e-08 -4.8679416e-09 -9.9784153e-08 4.2318333e-08 -388.67555 0 1483400 -388.67555 -388.67555 1.168544e-07 1.3174799e-07 1.5089596e-07 6.7919269e-08 -388.67555 0 1483500 -388.67555 -388.67555 -2.8637379e-09 -3.5946671e-09 -1.0748621e-09 -3.9216844e-09 -388.67555 0 1483556 -388.67555 -388.67555 -1.0194639e-09 -6.4401872e-10 -1.2983716e-09 -1.1160012e-09 -388.67555 0 Loop time of 0.613543 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671998635 -388.67554996 -388.67554996 Force two-norm initial, final = 0.521458 2.38201e-12 Force max component initial, final = 0.396436 1.54995e-12 Final line search alpha, max atom move = 1 1.54995e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50185 | 0.50185 | 0.50185 | 0.0 | 81.80 Neigh | 0.026896 | 0.026896 | 0.026896 | 0.0 | 4.38 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 3.46 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.15 Other | | 0.06248 | | | 10.18 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 1483556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483556 -388.65393 -388.65393 214.62146 368.32686 37.59074 237.94677 -388.65393 0 1483600 -388.65649 -388.65649 64.551723 126.14174 -20.805657 88.319087 -388.65649 0 1483700 -388.65672 -388.65672 -6.6632796 -6.7556349 -6.1372392 -7.0969647 -388.65672 0 1483800 -388.65673 -388.65673 -1.7017473 -1.5152955 -1.6345909 -1.9553556 -388.65673 0 1483900 -388.65673 -388.65673 -0.22573201 -0.40964726 -0.43840165 0.17085289 -388.65673 0 1484000 -388.65673 -388.65673 0.034142509 0.33642163 -0.025992148 -0.20800195 -388.65673 0 1484100 -388.65673 -388.65673 0.00022196472 0.00042345965 0.00014196198 0.00010047253 -388.65673 0 1484200 -388.65673 -388.65673 1.1130502e-06 1.1912641e-06 1.2962332e-06 8.5165337e-07 -388.65673 0 1484300 -388.65673 -388.65673 1.1712625e-07 -3.0983125e-07 6.0110065e-07 6.0109346e-08 -388.65673 0 1484388 -388.65673 -388.65673 1.8538036e-08 -2.2964373e-08 4.471917e-08 3.385931e-08 -388.65673 0 Loop time of 0.563843 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65393122 -388.656729924 -388.656729924 Force two-norm initial, final = 0.535432 7.34265e-11 Force max component initial, final = 0.439598 5.34204e-11 Final line search alpha, max atom move = 1 5.34204e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45821 | 0.45821 | 0.45821 | 0.0 | 81.27 Neigh | 0.024676 | 0.024676 | 0.024676 | 0.0 | 4.38 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 3.50 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.14 Other | | 0.06027 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 1484388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484388 -388.64949 -388.64949 103.99629 97.764547 29.879396 184.34493 -388.64949 0 1484400 -388.64994 -388.64994 -8.9815239 -13.91084 -4.1157001 -8.9180316 -388.64994 0 1484500 -388.6503 -388.6503 -4.3239591 -10.424675 -0.92219133 -1.6250107 -388.6503 0 1484600 -388.6503 -388.6503 0.32914899 0.37927173 0.30853854 0.29963671 -388.6503 0 1484700 -388.6503 -388.6503 0.097175696 0.096564832 0.098281866 0.096680388 -388.6503 0 1484800 -388.6503 -388.6503 0.12367544 0.30747277 -0.00094325065 0.064496817 -388.6503 0 1484900 -388.6503 -388.6503 0.038387245 0.0026045286 0.06831637 0.044240837 -388.6503 0 1485000 -388.6503 -388.6503 0.10290411 0.23606265 -0.046682635 0.11933232 -388.6503 0 1485100 -388.6503 -388.6503 0.00025677661 -0.018675286 0.013224725 0.0062208906 -388.6503 0 1485200 -388.6503 -388.6503 0.00037317625 -0.0031154953 -0.0033712499 0.007606274 -388.6503 0 1485300 -388.6503 -388.6503 5.2582985e-06 4.3799003e-06 4.8744741e-06 6.520521e-06 -388.6503 0 1485400 -388.6503 -388.6503 3.2360528e-07 2.6584797e-07 3.3315984e-07 3.7180802e-07 -388.6503 0 1485436 -388.6503 -388.6503 5.7342405e-08 2.9595565e-07 -8.940053e-08 -3.4527902e-08 -388.6503 0 Loop time of 0.64338 on 1 procs for 1048 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649490667 -388.650304723 -388.650304723 Force two-norm initial, final = 0.256586 3.7571e-10 Force max component initial, final = 0.220156 3.53544e-10 Final line search alpha, max atom move = 1 3.53544e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53595 | 0.53595 | 0.53595 | 0.0 | 83.30 Neigh | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.65 Comm | 0.021894 | 0.021894 | 0.021894 | 0.0 | 3.40 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.15 Other | | 0.06731 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485436 -388.64925 -388.64925 25.924014 4.9568564 -10.580009 83.395195 -388.64925 0 1485500 -388.64933 -388.64933 -9.7585651 -8.2565688 -5.6479867 -15.37114 -388.64933 0 1485600 -388.64934 -388.64934 0.14453338 0.17009187 0.13169485 0.13181343 -388.64934 0 1485700 -388.64934 -388.64934 0.13767384 0.11825835 0.18792195 0.10684121 -388.64934 0 1485800 -388.64934 -388.64934 1.2781319e-05 1.6554465e-05 -0.00033338288 0.00035517237 -388.64934 0 1485900 -388.64934 -388.64934 1.1955832e-06 1.1093026e-06 3.4018028e-06 -9.2435584e-07 -388.64934 0 1486000 -388.64934 -388.64934 -9.4825193e-09 -1.8658006e-07 2.689314e-08 1.3123936e-07 -388.64934 0 1486100 -388.64934 -388.64934 -2.5945423e-09 -2.7876175e-09 -1.8269228e-09 -3.1690865e-09 -388.64934 0 1486135 -388.64934 -388.64934 -1.7345663e-09 -1.8720552e-10 -4.1438724e-09 -8.72621e-10 -388.64934 0 Loop time of 0.446918 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649248142 -388.649339226 -388.649339226 Force two-norm initial, final = 0.10104 6.74812e-12 Force max component initial, final = 0.0996259 4.9512e-12 Final line search alpha, max atom move = 1 4.9512e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36488 | 0.36488 | 0.36488 | 0.0 | 81.64 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 4.05 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.46 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.15 Other | | 0.04769 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 58 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 : 1486135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486135 -388.65289 -388.65289 -53.819671 -69.024421 -45.020859 -47.413731 -388.65289 0 1486200 -388.6534 -388.6534 10.041912 21.365156 0.64954903 8.1110303 -388.6534 0 1486300 -388.6535 -388.6535 -3.7579319 2.5084734 -5.5231804 -8.2590888 -388.6535 0 1486400 -388.65351 -388.65351 0.34727504 0.20105837 0.43773987 0.40302688 -388.65351 0 1486500 -388.65351 -388.65351 -0.065859399 -0.12942121 0.23688705 -0.30504404 -388.65351 0 1486600 -388.65351 -388.65351 -0.44512012 -0.42555155 -0.38663406 -0.52317474 -388.65351 0 1486700 -388.65351 -388.65351 -0.13026239 -0.1262759 -0.21389002 -0.050621243 -388.65351 0 1486800 -388.65351 -388.65351 -0.081958639 -0.087767749 -0.080036183 -0.078071986 -388.65351 0 1486900 -388.65351 -388.65351 0.00020673343 0.025152762 0.0041129113 -0.028645473 -388.65351 0 1487000 -388.65351 -388.65351 -0.0012018782 -0.00068071717 0.00041482482 -0.0033397424 -388.65351 0 1487051 -388.65351 -388.65351 -1.6302511e-05 -4.6880682e-05 2.1285225e-05 -2.3312076e-05 -388.65351 0 Loop time of 0.610086 on 1 procs for 916 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652891739 -388.653512007 -388.653512007 Force two-norm initial, final = 0.120243 2.08307e-07 Force max component initial, final = 0.0824673 5.59866e-08 Final line search alpha, max atom move = 1 5.59866e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49007 | 0.49007 | 0.49007 | 0.0 | 80.33 Neigh | 0.034076 | 0.034076 | 0.034076 | 0.0 | 5.59 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 3.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.14 Other | | 0.06338 | | | 10.39 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: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 1487051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487051 -388.66848 -388.66848 -241.26211 -382.18365 -63.429312 -278.17337 -388.66848 0 1487100 -388.67188 -388.67188 37.649981 15.478777 49.25307 48.218094 -388.67188 0 1487200 -388.67282 -388.67282 11.861691 17.897303 8.3863203 9.3014512 -388.67282 0 1487300 -388.67288 -388.67288 -1.5322496 -1.609618 -1.5147812 -1.4723498 -388.67288 0 1487400 -388.67289 -388.67289 0.041081025 -0.040725359 0.083821173 0.08014726 -388.67289 0 1487500 -388.67289 -388.67289 0.0051936633 0.0089545698 0.010844459 -0.0042180386 -388.67289 0 1487600 -388.67289 -388.67289 0.0034369361 0.010669218 -0.00053901596 0.00018060611 -388.67289 0 1487700 -388.67289 -388.67289 0.022815216 0.028526264 0.017701031 0.022218354 -388.67289 0 1487800 -388.67289 -388.67289 0.00016138113 0.00038495396 0.00043390794 -0.00033471852 -388.67289 0 1487900 -388.67289 -388.67289 0.00012273729 6.3526621e-05 0.00011834897 0.00018633628 -388.67289 0 1488000 -388.67289 -388.67289 2.6022279e-08 1.4498813e-08 4.3360435e-08 2.0207589e-08 -388.67289 0 1488100 -388.67289 -388.67289 9.2400555e-09 -2.564595e-08 9.2575816e-09 4.4108535e-08 -388.67289 0 1488122 -388.67289 -388.67289 -2.6049433e-08 -3.6857477e-08 -1.3844244e-08 -2.7446578e-08 -388.67289 0 Loop time of 0.701765 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.668479457 -388.672888244 -388.672888244 Force two-norm initial, final = 0.579401 5.7509e-11 Force max component initial, final = 0.456421 4.39871e-11 Final line search alpha, max atom move = 1 4.39871e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55239 | 0.55239 | 0.55239 | 0.0 | 78.71 Neigh | 0.052024 | 0.052024 | 0.052024 | 0.0 | 7.41 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 3.59 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.14 Other | | 0.07092 | | | 10.11 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: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 157 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488122 -388.70742 -388.70742 -204.3826 -239.79993 -60.517879 -312.83 -388.70742 0 1488200 -388.71122 -388.71122 -13.235735 -22.214013 -21.258727 3.7655359 -388.71122 0 1488300 -388.71135 -388.71135 0.16319241 -0.79900415 1.208309 0.080272369 -388.71135 0 1488400 -388.71135 -388.71135 -0.2831469 -0.29717178 -0.26288883 -0.28938008 -388.71135 0 1488500 -388.71135 -388.71135 0.028224887 0.11504874 0.063625573 -0.093999654 -388.71135 0 1488600 -388.71135 -388.71135 0.020490581 0.041223333 0.013951126 0.0062972851 -388.71135 0 1488684 -388.71135 -388.71135 0.003282615 0.0065912229 0.0021945822 0.00106204 -388.71135 0 Loop time of 0.374025 on 1 procs for 562 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707424763 -388.711352228 -388.711352228 Force two-norm initial, final = 0.492857 9.01427e-06 Force max component initial, final = 0.373249 7.86012e-06 Final line search alpha, max atom move = 1 7.86012e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29357 | 0.29357 | 0.29357 | 0.0 | 78.49 Neigh | 0.029112 | 0.029112 | 0.029112 | 0.0 | 7.78 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.55 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.14 Other | | 0.03742 | | | 10.00 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: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488684 -388.762 -388.762 -188.83145 -142.26929 -57.103049 -367.12203 -388.762 0 1488700 -388.76507 -388.76507 -8.8729981 -3.7099502 -10.643812 -12.265232 -388.76507 0 1488800 -388.76587 -388.76587 -8.1075643 -17.147011 -2.6621559 -4.5135264 -388.76587 0 1488900 -388.76592 -388.76592 -5.5045929 -7.9428095 -5.2630524 -3.3079168 -388.76592 0 1489000 -388.76593 -388.76593 -2.8481125 -2.7227991 -2.2464165 -3.575122 -388.76593 0 1489100 -388.76593 -388.76593 -0.02759968 -0.026138709 -0.025561471 -0.031098859 -388.76593 0 1489200 -388.76593 -388.76593 -0.039861774 -0.041800488 -0.027486828 -0.050298005 -388.76593 0 1489300 -388.76593 -388.76593 -0.012964723 -0.04061639 -0.0053462632 0.0070684849 -388.76593 0 1489400 -388.76593 -388.76593 0.0020313782 0.00048862538 0.0031693302 0.0024361791 -388.76593 0 1489438 -388.76593 -388.76593 -0.0013359113 -0.0013269354 -0.00070329638 -0.0019775021 -388.76593 0 Loop time of 0.533751 on 1 procs for 754 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 = -388.761995559 -388.765932713 -388.765932713 Force two-norm initial, final = 0.49939 6.91654e-06 Force max component initial, final = 0.437745 2.3581e-06 Final line search alpha, max atom move = 1 2.3581e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41254 | 0.41254 | 0.41254 | 0.0 | 77.29 Neigh | 0.047913 | 0.047913 | 0.047913 | 0.0 | 8.98 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 3.67 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.14 Other | | 0.05281 | | | 9.89 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489438 -388.82988 -388.82988 -201.57676 -130.03288 -46.898825 -427.79858 -388.82988 0 1489500 -388.83416 -388.83416 -60.159786 -61.622863 -40.666329 -78.190165 -388.83416 0 1489600 -388.83445 -388.83445 5.7413366 6.3022411 4.6318653 6.2899034 -388.83445 0 1489700 -388.83446 -388.83446 0.24332088 0.12085056 0.22172069 0.38739139 -388.83446 0 1489800 -388.83446 -388.83446 -0.1410366 -0.30395942 -0.068682846 -0.050467523 -388.83446 0 1489900 -388.83446 -388.83446 -0.018230729 -0.10414685 -0.033562297 0.083016964 -388.83446 0 1490000 -388.83446 -388.83446 -0.012147756 0.030443873 -0.0015063824 -0.065380757 -388.83446 0 1490100 -388.83446 -388.83446 -0.0087318396 -0.010142999 -0.0085396337 -0.0075128866 -388.83446 0 1490200 -388.83446 -388.83446 -1.076558e-05 8.6322734e-06 -0.0004852462 0.00044431719 -388.83446 0 1490300 -388.83446 -388.83446 4.9286036e-07 2.2867233e-05 5.9894841e-05 -8.1283493e-05 -388.83446 0 1490400 -388.83446 -388.83446 -4.1438945e-08 -5.8691726e-08 -5.5909554e-08 -9.7155556e-09 -388.83446 0 1490500 -388.83446 -388.83446 -1.2039545e-08 4.8759531e-08 -2.3375062e-08 -6.1503102e-08 -388.83446 0 1490556 -388.83446 -388.83446 -4.915214e-09 -2.1145197e-09 1.1214323e-09 -1.3752555e-08 -388.83446 0 Loop time of 0.740704 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829882765 -388.834459393 -388.834459393 Force two-norm initial, final = 0.566591 1.73766e-11 Force max component initial, final = 0.509832 1.63909e-11 Final line search alpha, max atom move = 1 1.63909e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59102 | 0.59102 | 0.59102 | 0.0 | 79.79 Neigh | 0.047791 | 0.047791 | 0.047791 | 0.0 | 6.45 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 3.51 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.15 Other | | 0.07456 | | | 10.07 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490556 -388.911 -388.911 -269.80463 -233.26598 -62.775819 -513.37209 -388.911 0 1490600 -388.91656 -388.91656 1.1982046 4.3478278 7.3428924 -8.0961065 -388.91656 0 1490700 -388.91678 -388.91678 -0.32557463 -1.2908508 0.55633704 -0.24221007 -388.91678 0 1490800 -388.91679 -388.91679 0.27855834 0.27347872 0.41055497 0.15164133 -388.91679 0 1490900 -388.91679 -388.91679 0.16152273 0.053106685 0.17032691 0.26113459 -388.91679 0 1491000 -388.91679 -388.91679 -0.004638542 -0.0056984339 -0.0036529376 -0.0045642543 -388.91679 0 1491100 -388.91679 -388.91679 0.0001928099 0.00030172179 0.00013639739 0.00014031051 -388.91679 0 1491200 -388.91679 -388.91679 6.5027688e-06 6.1006056e-05 -7.5483406e-05 3.3985657e-05 -388.91679 0 1491300 -388.91679 -388.91679 7.0482754e-09 1.8744052e-08 4.4187058e-08 -4.1786283e-08 -388.91679 0 1491400 -388.91679 -388.91679 -1.4731004e-09 3.6508158e-10 -4.0473272e-10 -4.37965e-09 -388.91679 0 1491472 -388.91679 -388.91679 -2.7421373e-10 -9.150143e-10 -4.300409e-11 1.353772e-10 -388.91679 0 Loop time of 0.616418 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911002136 -388.916794181 -388.916794181 Force two-norm initial, final = 0.710956 2.13155e-12 Force max component initial, final = 0.611509 1.08947e-12 Final line search alpha, max atom move = 1 1.08947e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 80.99 Neigh | 0.029405 | 0.029405 | 0.029405 | 0.0 | 4.77 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 3.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.15 Other | | 0.06515 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1491472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491472 -389.00784 -389.00784 -317.45084 -242.56515 -69.628834 -640.15852 -389.00784 0 1491500 -389.01478 -389.01478 -17.788485 -69.310911 45.771507 -29.826051 -389.01478 0 1491600 -389.01607 -389.01607 11.818607 14.101525 17.297769 4.0565269 -389.01607 0 1491700 -389.01609 -389.01609 1.7947693 -0.3232434 1.4495207 4.2580305 -389.01609 0 1491800 -389.01609 -389.01609 2.0934921 3.501404 0.44538286 2.3336893 -389.01609 0 1491900 -389.01609 -389.01609 0.5154766 0.62192691 0.31784542 0.60665746 -389.01609 0 1492000 -389.0161 -389.0161 0.18429782 0.08270985 0.22461232 0.2455713 -389.0161 0 1492100 -389.0161 -389.0161 0.021403427 0.013580562 0.025164761 0.025464957 -389.0161 0 1492138 -389.0161 -389.0161 0.00038693936 -0.0039539639 0.00073940519 0.0043753768 -389.0161 0 Loop time of 0.451666 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007844044 -389.01609506 -389.01609506 Force two-norm initial, final = 0.856247 7.16741e-06 Force max component initial, final = 0.762091 5.20946e-06 Final line search alpha, max atom move = 1 5.20946e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34337 | 0.34337 | 0.34337 | 0.0 | 76.02 Neigh | 0.047399 | 0.047399 | 0.047399 | 0.0 | 10.49 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 3.75 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.14 Other | | 0.04325 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 Neighbor list builds = 132 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 : 1492138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492138 -389.12105 -389.12105 -380.37586 -208.14657 -107.12335 -825.85767 -389.12105 0 1492200 -389.13014 -389.13014 3.7653379 -3.8977376 -1.9520188 17.14577 -389.13014 0 1492300 -389.13046 -389.13046 12.220119 -10.895905 23.060943 24.49532 -389.13046 0 1492400 -389.13047 -389.13047 -0.20517848 -0.10818578 0.72520459 -1.2325542 -389.13047 0 1492500 -389.13048 -389.13048 1.0754626 1.8248566 0.49428608 0.90724497 -389.13048 0 1492600 -389.13048 -389.13048 0.10616684 0.11231308 0.095143737 0.11104371 -389.13048 0 1492700 -389.13048 -389.13048 0.0018528189 0.0034221182 0.0014694783 0.00066686012 -389.13048 0 1492724 -389.13048 -389.13048 1.3165103e-05 0.00050956376 -0.0017306107 0.0012605422 -389.13048 0 Loop time of 0.398713 on 1 procs for 586 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121053364 -389.130475108 -389.130475108 Force two-norm initial, final = 1.05989 2.70125e-06 Force max component initial, final = 0.982426 2.05704e-06 Final line search alpha, max atom move = 1 2.05704e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3006 | 0.3006 | 0.3006 | 0.0 | 75.39 Neigh | 0.043631 | 0.043631 | 0.043631 | 0.0 | 10.94 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 3.78 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.14 Other | | 0.03875 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 126 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 : 1492724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492724 -389.23727 -389.23727 -329.33447 -154.81283 -91.980285 -741.2103 -389.23727 0 1492800 -389.24478 -389.24478 -19.349911 -7.2567504 -51.329666 0.53668478 -389.24478 0 1492900 -389.24493 -389.24493 -1.0216465 -1.7154727 -0.078784544 -1.2706823 -389.24493 0 1493000 -389.24493 -389.24493 -1.5945208 -3.1136961 -1.566354 -0.10351221 -389.24493 0 1493100 -389.24494 -389.24494 -0.19933838 0.011150657 0.45104327 -1.0602091 -389.24494 0 1493200 -389.24494 -389.24494 0.001228613 -0.80381045 0.290909 0.5165873 -389.24494 0 1493300 -389.24494 -389.24494 0.076091106 0.19179901 -0.29861336 0.33508766 -389.24494 0 1493400 -389.24494 -389.24494 0.13150009 0.29847904 0.11317502 -0.017153792 -389.24494 0 1493500 -389.24494 -389.24494 0.005610275 0.0056957265 0.005014578 0.0061205204 -389.24494 0 1493600 -389.24494 -389.24494 2.2457094e-05 -4.6765395e-05 1.8860509e-06 0.00011225063 -389.24494 0 1493687 -389.24494 -389.24494 -1.3205968e-06 -2.5269543e-06 -6.6341588e-06 5.1993227e-06 -389.24494 0 Loop time of 0.62957 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 = -389.237274015 -389.244937668 -389.244937668 Force two-norm initial, final = 0.950578 4.74361e-08 Force max component initial, final = 0.881145 1.10937e-08 Final line search alpha, max atom move = 1 1.10937e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51345 | 0.51345 | 0.51345 | 0.0 | 81.56 Neigh | 0.026185 | 0.026185 | 0.026185 | 0.0 | 4.16 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 3.52 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.15 Other | | 0.06665 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1493687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493687 -389.34118 -389.34118 -255.95717 -112.93767 -76.378021 -578.55583 -389.34118 0 1493700 -389.34581 -389.34581 40.000507 40.598566 28.410508 50.992448 -389.34581 0 1493800 -389.34659 -389.34659 10.733877 22.211572 22.191301 -12.201243 -389.34659 0 1493900 -389.3466 -389.3466 -0.21918085 -0.65035623 -0.11921023 0.11202389 -389.3466 0 1494000 -389.3466 -389.3466 0.17934154 0.12092151 0.21563205 0.20147106 -389.3466 0 1494100 -389.3466 -389.3466 0.00024549844 0.0045756392 0.01161023 -0.015449374 -389.3466 0 1494200 -389.3466 -389.3466 0.0012653165 0.0016057512 0.00086629008 0.0013239083 -389.3466 0 1494300 -389.3466 -389.3466 9.066197e-07 -5.1844436e-06 2.2505587e-06 5.6537439e-06 -389.3466 0 1494400 -389.3466 -389.3466 -9.9816403e-08 3.2304864e-08 -1.5011573e-07 -1.8163834e-07 -389.3466 0 1494500 -389.3466 -389.3466 -2.6664427e-08 1.9435154e-08 -8.9693858e-08 -9.7345765e-09 -389.3466 0 1494572 -389.3466 -389.3466 5.164003e-09 5.3288771e-09 5.1835346e-09 4.9795973e-09 -389.3466 0 Loop time of 0.590395 on 1 procs for 885 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341179457 -389.346601911 -389.346601911 Force two-norm initial, final = 0.750414 1.08717e-11 Force max component initial, final = 0.687449 6.32854e-12 Final line search alpha, max atom move = 1 6.32854e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47204 | 0.47204 | 0.47204 | 0.0 | 79.95 Neigh | 0.035512 | 0.035512 | 0.035512 | 0.0 | 6.01 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 3.57 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.15 Other | | 0.06076 | | | 10.29 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 108 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 : 1494572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494572 -389.42375 -389.42375 -202.15836 -65.540617 -115.16536 -425.7691 -389.42375 0 1494600 -389.427 -389.427 8.983921 31.722852 -11.539423 6.7683335 -389.427 0 1494700 -389.42729 -389.42729 7.9805859 5.653311 11.116891 7.1715564 -389.42729 0 1494800 -389.42729 -389.42729 0.019865163 0.47512674 -0.14716382 -0.26836743 -389.42729 0 1494900 -389.42729 -389.42729 -0.066889186 -0.060499168 -0.079847764 -0.060320627 -389.42729 0 1494987 -389.42729 -389.42729 0.039018137 0.029205685 0.04539278 0.042455945 -389.42729 0 Loop time of 0.271445 on 1 procs for 415 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423748719 -389.427291163 -389.427291163 Force two-norm initial, final = 0.568651 8.3804e-05 Force max component initial, final = 0.505714 5.39033e-05 Final line search alpha, max atom move = 1 5.39033e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21174 | 0.21174 | 0.21174 | 0.0 | 78.01 Neigh | 0.022772 | 0.022772 | 0.022772 | 0.0 | 8.39 Comm | 0.0099227 | 0.0099227 | 0.0099227 | 0.0 | 3.66 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.14 Other | | 0.02655 | | | 9.78 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 72 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 : 1494987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494987 -389.4793 -389.4793 -120.60731 -13.041532 -128.20097 -220.57943 -389.4793 0 1495000 -389.48066 -389.48066 2.6263087 -14.344502 20.106293 2.1171352 -389.48066 0 1495100 -389.48084 -389.48084 -0.66231429 -1.2628293 -0.94004619 0.21593264 -389.48084 0 1495200 -389.48084 -389.48084 0.40031259 0.57849596 -0.043998773 0.66644059 -389.48084 0 1495300 -389.48084 -389.48084 0.10774762 0.18691068 0.11301148 0.023320705 -389.48084 0 1495400 -389.48084 -389.48084 -0.0051783264 -0.079273697 0.0092849258 0.054453792 -389.48084 0 1495484 -389.48084 -389.48084 -0.0015948374 -0.0015159664 -0.00082147977 -0.0024470661 -389.48084 0 Loop time of 0.298677 on 1 procs for 497 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479301751 -389.480836829 -389.480836829 Force two-norm initial, final = 0.333862 3.64645e-06 Force max component initial, final = 0.261916 2.90568e-06 Final line search alpha, max atom move = 1 2.90568e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24932 | 0.24932 | 0.24932 | 0.0 | 83.47 Neigh | 0.007823 | 0.007823 | 0.007823 | 0.0 | 2.62 Comm | 0.0099511 | 0.0099511 | 0.0099511 | 0.0 | 3.33 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.15 Other | | 0.03105 | | | 10.40 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: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 25 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 : 1495484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495484 -389.50411 -389.50411 -72.586834 27.22973 -92.958931 -152.0313 -389.50411 0 1495500 -389.50436 -389.50436 37.3911 4.1655512 47.653507 60.354241 -389.50436 0 1495600 -389.50439 -389.50439 0.34664768 0.63043821 0.10667023 0.30283461 -389.50439 0 1495700 -389.50439 -389.50439 0.86976967 0.74378527 1.1857499 0.67977386 -389.50439 0 1495800 -389.5044 -389.5044 0.48964006 0.67834348 0.51140898 0.27916771 -389.5044 0 1495900 -389.5044 -389.5044 0.0092711756 0.0088332545 0.0087708947 0.010209377 -389.5044 0 1496000 -389.5044 -389.5044 0.0022407835 0.001926017 0.0024255399 0.0023707936 -389.5044 0 1496100 -389.5044 -389.5044 4.2449638e-06 2.2904486e-06 6.4458876e-06 3.9985552e-06 -389.5044 0 1496157 -389.5044 -389.5044 -5.9556011e-05 -0.00013424952 2.0103781e-05 -6.4522293e-05 -389.5044 0 Loop time of 0.417647 on 1 procs for 673 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504111573 -389.504395566 -389.504395566 Force two-norm initial, final = 0.220361 1.83342e-07 Force max component initial, final = 0.180485 1.59339e-07 Final line search alpha, max atom move = 1 1.59339e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34629 | 0.34629 | 0.34629 | 0.0 | 82.91 Neigh | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.09 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 3.39 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.15 Other | | 0.04351 | | | 10.42 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1496157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496157 -389.49352 -389.49352 37.563144 87.634929 -29.589834 54.644336 -389.49352 0 1496200 -389.49385 -389.49385 -3.3442728 -0.80337045 -6.1036682 -3.1257798 -389.49385 0 1496300 -389.49385 -389.49385 -1.6049953 -1.1377307 -0.74227091 -2.9349842 -389.49385 0 1496400 -389.49385 -389.49385 -0.85912817 -1.0266883 -1.6677292 0.11703299 -389.49385 0 1496500 -389.49386 -389.49386 -0.58584287 -0.43633463 -0.084027886 -1.2371661 -389.49386 0 1496600 -389.49386 -389.49386 0.21249809 0.01989877 0.59841748 0.019178034 -389.49386 0 1496700 -389.49386 -389.49386 0.070155622 0.041759277 0.13024348 0.038464108 -389.49386 0 1496800 -389.49386 -389.49386 0.019521706 0.0081282964 0.037388416 0.013048407 -389.49386 0 1496898 -389.49386 -389.49386 -0.0043860105 0.0023760297 -0.0064499656 -0.0090840956 -389.49386 0 Loop time of 0.450561 on 1 procs for 741 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 = -389.493522896 -389.493855326 -389.493855326 Force two-norm initial, final = 0.147644 1.35733e-05 Force max component initial, final = 0.104026 1.07834e-05 Final line search alpha, max atom move = 1 1.07834e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38137 | 0.38137 | 0.38137 | 0.0 | 84.64 Neigh | 0.0057094 | 0.0057094 | 0.0057094 | 0.0 | 1.27 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.35 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.16 Other | | 0.04753 | | | 10.55 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: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496898 -389.45369 -389.45369 85.166058 59.15943 22.349166 173.98958 -389.45369 0 1496900 -389.45375 -389.45375 -7.6672137 28.26474 76.220575 -127.48696 -389.45375 0 1497000 -389.45478 -389.45478 -1.5425897 -1.8581502 -1.3209201 -1.448699 -389.45478 0 1497100 -389.45478 -389.45478 -0.33486165 -0.39087656 -0.27825747 -0.33545091 -389.45478 0 1497200 -389.45478 -389.45478 -0.0059233355 -0.001560453 -0.0018146197 -0.014394934 -389.45478 0 1497300 -389.45478 -389.45478 -4.2781424e-07 -2.7231585e-05 -8.402865e-05 0.00010997679 -389.45478 0 1497400 -389.45478 -389.45478 4.2820378e-11 9.7336277e-10 1.9070325e-09 -2.7519341e-09 -389.45478 0 1497455 -389.45478 -389.45478 -8.8726239e-09 -1.7931457e-08 1.3942575e-09 -1.0080673e-08 -389.45478 0 Loop time of 0.368368 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453685883 -389.454777356 -389.454777356 Force two-norm initial, final = 0.256981 2.45731e-11 Force max component initial, final = 0.206544 2.12893e-11 Final line search alpha, max atom move = 1 2.12893e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30086 | 0.30086 | 0.30086 | 0.0 | 81.67 Neigh | 0.014577 | 0.014577 | 0.014577 | 0.0 | 3.96 Comm | 0.012836 | 0.012836 | 0.012836 | 0.0 | 3.48 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.16 Other | | 0.03941 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 48 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 : 1497455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497455 -389.39225 -389.39225 146.26261 31.469461 73.378732 333.93965 -389.39225 0 1497500 -389.39428 -389.39428 6.4847662 -26.933992 35.190978 11.197312 -389.39428 0 1497600 -389.39435 -389.39435 -1.4954458 -1.0425632 2.7839876 -6.2277616 -389.39435 0 1497700 -389.39435 -389.39435 0.48436882 0.71204569 0.61121862 0.12984215 -389.39435 0 1497800 -389.39435 -389.39435 0.035901952 0.0016771718 -0.032859357 0.13888804 -389.39435 0 1497900 -389.39435 -389.39435 0.0010396656 -0.0022348826 0.0017043028 0.0036495766 -389.39435 0 1497963 -389.39435 -389.39435 -0.00017769074 -0.00044892362 -0.00011947685 3.5328241e-05 -389.39435 0 Loop time of 0.329112 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392254236 -389.394347397 -389.394347397 Force two-norm initial, final = 0.443999 1.17977e-06 Force max component initial, final = 0.396469 5.33139e-07 Final line search alpha, max atom move = 1 5.33139e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27008 | 0.27008 | 0.27008 | 0.0 | 82.06 Neigh | 0.012299 | 0.012299 | 0.012299 | 0.0 | 3.74 Comm | 0.011411 | 0.011411 | 0.011411 | 0.0 | 3.47 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.16 Other | | 0.03471 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1497963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497963 -389.31838 -389.31838 182.81319 12.219696 98.81407 437.40582 -389.31838 0 1498000 -389.32113 -389.32113 -20.039517 36.382951 -18.325614 -78.175887 -389.32113 0 1498100 -389.32127 -389.32127 0.23037739 -1.7783914 2.3535365 0.1159871 -389.32127 0 1498200 -389.32127 -389.32127 0.22222966 1.0271151 0.60234285 -0.96276902 -389.32127 0 1498300 -389.32127 -389.32127 0.65017908 0.49405276 0.95945732 0.49702715 -389.32127 0 1498400 -389.32127 -389.32127 0.061970744 0.25575733 -0.18999989 0.12015479 -389.32127 0 1498500 -389.32127 -389.32127 0.1917192 -0.10379378 0.27237922 0.40657218 -389.32127 0 1498600 -389.32127 -389.32127 0.012056412 0.014537225 -0.0093937508 0.031025762 -389.32127 0 1498700 -389.32127 -389.32127 0.00014440167 0.019267427 -0.0058452757 -0.012988947 -389.32127 0 1498800 -389.32127 -389.32127 -0.00018345459 -0.0006361553 0.0015487275 -0.0014629359 -389.32127 0 1498900 -389.32127 -389.32127 6.2982492e-06 4.3422673e-06 -2.690372e-06 1.7242852e-05 -389.32127 0 1499000 -389.32127 -389.32127 -1.4812445e-05 5.7663325e-06 -1.4103916e-05 -3.6099752e-05 -389.32127 0 1499027 -389.32127 -389.32127 8.2066407e-08 4.1868672e-07 6.0989141e-07 -7.8237891e-07 -389.32127 0 Loop time of 0.671971 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318375648 -389.321271248 -389.321271248 Force two-norm initial, final = 0.568848 3.50494e-09 Force max component initial, final = 0.519414 9.2897e-10 Final line search alpha, max atom move = 1 9.2897e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5471 | 0.5471 | 0.5471 | 0.0 | 81.42 Neigh | 0.029573 | 0.029573 | 0.029573 | 0.0 | 4.40 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.51 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.14 Other | | 0.07053 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499027 -389.24217 -389.24217 188.71582 -1.1246079 102.29277 464.97929 -389.24217 0 1499100 -389.24505 -389.24505 24.505767 35.434427 10.812265 27.27061 -389.24505 0 1499200 -389.24515 -389.24515 0.61160683 -3.4870607 2.7430044 2.5788769 -389.24515 0 1499300 -389.24515 -389.24515 0.13669324 0.15329354 0.15234893 0.10443724 -389.24515 0 1499400 -389.24515 -389.24515 -0.0081979784 -0.55639949 0.45801732 0.07378823 -389.24515 0 1499500 -389.24515 -389.24515 -0.0090984322 -0.040363299 -0.036955002 0.050023005 -389.24515 0 1499600 -389.24515 -389.24515 0.010824491 0.010705057 0.011251416 0.010517 -389.24515 0 1499615 -389.24515 -389.24515 -0.0080047273 -0.024278236 -0.017193468 0.017457523 -389.24515 0 Loop time of 0.373423 on 1 procs for 588 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 = -389.242165726 -389.245145786 -389.245145786 Force two-norm initial, final = 0.599199 4.2348e-05 Force max component initial, final = 0.552303 2.88489e-05 Final line search alpha, max atom move = 1 2.88489e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29994 | 0.29994 | 0.29994 | 0.0 | 80.32 Neigh | 0.022921 | 0.022921 | 0.022921 | 0.0 | 6.14 Comm | 0.012915 | 0.012915 | 0.012915 | 0.0 | 3.46 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.14 Other | | 0.03703 | | | 9.92 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1499615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499615 -389.30934 -389.30934 -112.1433 -13.237504 -7.2073115 -315.98509 -389.30934 0 1499700 -389.31093 -389.31093 2.6190855 2.6624481 2.6912904 2.503518 -389.31093 0 1499800 -389.31096 -389.31096 3.8631621 3.9199327 6.7385071 0.9310464 -389.31096 0 1499900 -389.31096 -389.31096 0.075947481 0.088657606 0.066982195 0.072202643 -389.31096 0 1500000 -389.31096 -389.31096 0.0039316733 0.036231594 -0.0089755864 -0.015460987 -389.31096 0 1500100 -389.31096 -389.31096 2.6019928e-05 2.101266e-05 5.1853471e-05 5.1936543e-06 -389.31096 0 1500106 -389.31096 -389.31096 1.8733672e-05 1.9789441e-05 2.3807049e-05 1.2604526e-05 -389.31096 0 Loop time of 0.303007 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 = -389.309341557 -389.310958219 -389.310958219 Force two-norm initial, final = 0.399977 7.35404e-08 Force max component initial, final = 0.375434 2.82778e-08 Final line search alpha, max atom move = 1 2.82778e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24683 | 0.24683 | 0.24683 | 0.0 | 81.46 Neigh | 0.014463 | 0.014463 | 0.014463 | 0.0 | 4.77 Comm | 0.010464 | 0.010464 | 0.010464 | 0.0 | 3.45 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.15 Other | | 0.03073 | | | 10.14 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500106 -389.24226 -389.24226 128.87531 -45.921664 68.576482 363.9711 -389.24226 0 1500200 -389.24407 -389.24407 -16.414593 -11.665144 -25.789489 -11.789146 -389.24407 0 1500300 -389.24408 -389.24408 -0.1469733 -1.1303634 0.16216873 0.52727472 -389.24408 0 1500400 -389.24408 -389.24408 0.0069753569 0.021226073 0.0019735063 -0.0022735087 -389.24408 0 1500500 -389.24408 -389.24408 -0.00026669551 -0.0039139885 0.0064058063 -0.0032919044 -389.24408 0 1500600 -389.24408 -389.24408 -3.7083252e-08 2.5192255e-05 -6.0868846e-05 3.5565341e-05 -389.24408 0 1500682 -389.24408 -389.24408 -7.9833222e-05 -5.3417754e-05 -0.00012387389 -6.2208024e-05 -389.24408 0 Loop time of 0.372722 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242259415 -389.244080298 -389.244080298 Force two-norm initial, final = 0.468896 1.78904e-07 Force max component initial, final = 0.432364 1.47186e-07 Final line search alpha, max atom move = 1 1.47186e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31041 | 0.31041 | 0.31041 | 0.0 | 83.28 Neigh | 0.0093637 | 0.0093637 | 0.0093637 | 0.0 | 2.51 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.15 Other | | 0.03982 | | | 10.68 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500682 -389.18423 -389.18423 120.53032 -15.518868 55.830535 321.27928 -389.18423 0 1500700 -389.18541 -389.18541 -6.5180921 -76.637619 39.626257 17.457086 -389.18541 0 1500800 -389.18558 -389.18558 9.6104508 24.914419 -10.371269 14.288202 -389.18558 0 1500900 -389.18559 -389.18559 -0.50767145 -0.31293187 -0.24487236 -0.9652101 -389.18559 0 1501000 -389.18559 -389.18559 -0.52599349 -0.74784571 -0.60901861 -0.22111616 -389.18559 0 1501100 -389.18559 -389.18559 -0.00057618916 -0.00054698178 3.4500716e-05 -0.0012160864 -389.18559 0 1501200 -389.18559 -389.18559 0.002579048 0.002465963 0.0029852205 0.0022859604 -389.18559 0 1501300 -389.18559 -389.18559 1.6040716e-06 8.7753034e-07 1.9215485e-06 2.0131358e-06 -389.18559 0 1501320 -389.18559 -389.18559 -2.9097593e-08 -1.1101323e-07 5.0474308e-07 -4.8102264e-07 -389.18559 0 Loop time of 0.42922 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184229594 -389.185592697 -389.185592697 Force two-norm initial, final = 0.40895 2.44197e-09 Force max component initial, final = 0.381728 7.21822e-10 Final line search alpha, max atom move = 1 7.21822e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34166 | 0.34166 | 0.34166 | 0.0 | 79.60 Neigh | 0.027612 | 0.027612 | 0.027612 | 0.0 | 6.43 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.51 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.04 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.15 Other | | 0.04405 | | | 10.26 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 79 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 : 1501320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501320 -389.13904 -389.13904 117.90804 30.615877 40.26251 282.84572 -389.13904 0 1501400 -389.14001 -389.14001 -1.2787973 -0.44317187 -3.6243137 0.23109351 -389.14001 0 1501500 -389.14002 -389.14002 0.69798862 0.39217314 1.5682397 0.13355298 -389.14002 0 1501600 -389.14002 -389.14002 -0.37109165 -0.28663325 0.14590327 -0.97254497 -389.14002 0 1501700 -389.14002 -389.14002 -0.096114873 -0.1080688 -0.091753445 -0.088522375 -389.14002 0 1501800 -389.14002 -389.14002 -0.10514956 -0.096616633 -0.11569507 -0.10313699 -389.14002 0 1501900 -389.14002 -389.14002 -0.050800539 -0.050494872 -0.0464515 -0.055455246 -389.14002 0 1502000 -389.14002 -389.14002 -0.10579676 -0.11094525 -0.084342332 -0.12210269 -389.14002 0 1502100 -389.14002 -389.14002 0.00027056882 0.00027724345 -0.0016273348 0.0021617978 -389.14002 0 1502167 -389.14002 -389.14002 -2.0188939e-05 7.9599583e-06 -0.00010310098 3.4574202e-05 -389.14002 0 Loop time of 0.544279 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139043906 -389.140018375 -389.140018375 Force two-norm initial, final = 0.358019 2.11646e-07 Force max component initial, final = 0.336129 1.22556e-07 Final line search alpha, max atom move = 1 1.22556e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44487 | 0.44487 | 0.44487 | 0.0 | 81.74 Neigh | 0.02286 | 0.02286 | 0.02286 | 0.0 | 4.20 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.42 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.14 Other | | 0.057 | | | 10.47 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: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502167 -389.1047 -389.1047 66.175239 -29.995835 5.1106768 223.41088 -389.1047 0 1502200 -389.10521 -389.10521 1.701119 0.13884851 0.79457004 4.1699384 -389.10521 0 1502300 -389.10526 -389.10526 0.41905682 0.70088664 0.0474796 0.50880421 -389.10526 0 1502400 -389.10526 -389.10526 0.38772475 0.092822486 0.7538104 0.31654136 -389.10526 0 1502500 -389.10526 -389.10526 0.61125627 1.0469475 0.57428453 0.21253681 -389.10526 0 1502600 -389.10526 -389.10526 0.21796603 0.25598644 0.2112251 0.18668657 -389.10526 0 1502700 -389.10526 -389.10526 -0.0011335112 -0.0015435441 0.0010978061 -0.0029547955 -389.10526 0 1502800 -389.10526 -389.10526 -2.087919e-05 -9.738381e-05 -8.6788246e-05 0.00012153449 -389.10526 0 1502900 -389.10526 -389.10526 -1.4948453e-07 -3.774729e-07 -3.3791525e-07 2.6693457e-07 -389.10526 0 1503000 -389.10526 -389.10526 5.6501365e-09 5.1028438e-09 7.152893e-09 4.6946727e-09 -389.10526 0 1503100 -389.10526 -389.10526 5.7650283e-09 1.5294195e-09 1.2506425e-08 3.2592399e-09 -389.10526 0 1503105 -389.10526 -389.10526 -2.8019431e-09 -3.0359119e-09 -3.2217298e-09 -2.1481876e-09 -389.10526 0 Loop time of 0.604899 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1047023 -389.105260866 -389.105260866 Force two-norm initial, final = 0.279027 9.39212e-12 Force max component initial, final = 0.265545 3.83008e-12 Final line search alpha, max atom move = 1 3.83008e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4943 | 0.4943 | 0.4943 | 0.0 | 81.72 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 4.27 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 3.45 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.15 Other | | 0.06275 | | | 10.37 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 75 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 : 1503105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503105 -389.08152 -389.08152 128.44325 137.68751 15.813741 231.8285 -389.08152 0 1503200 -389.08204 -389.08204 -2.7227221 -7.5928624 3.7254411 -4.3007449 -389.08204 0 1503300 -389.08205 -389.08205 -0.35743842 -0.45448393 -0.10348647 -0.51434486 -389.08205 0 1503400 -389.08205 -389.08205 -0.22800741 -0.13122201 -0.4203683 -0.13243192 -389.08205 0 1503500 -389.08205 -389.08205 -0.0016051203 -0.021317316 0.0037634455 0.012738509 -389.08205 0 1503600 -389.08205 -389.08205 0.00086296267 0.00096901661 0.00034234544 0.001277526 -389.08205 0 1503636 -389.08205 -389.08205 0.00073894386 0.00081553691 0.0007757123 0.00062558238 -389.08205 0 Loop time of 0.331708 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081522777 -389.082051039 -389.082051039 Force two-norm initial, final = 0.328224 1.90853e-06 Force max component initial, final = 0.275582 9.69503e-07 Final line search alpha, max atom move = 1 9.69503e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26692 | 0.26692 | 0.26692 | 0.0 | 80.47 Neigh | 0.018898 | 0.018898 | 0.018898 | 0.0 | 5.70 Comm | 0.011662 | 0.011662 | 0.011662 | 0.0 | 3.52 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.15 Other | | 0.03366 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 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 : 1503636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503636 -389.07163 -389.07163 93.584448 93.665338 10.211325 176.87668 -389.07163 0 1503700 -389.07184 -389.07184 -3.0417417 -5.2188673 -3.6212473 -0.28511044 -389.07184 0 1503800 -389.07185 -389.07185 -0.69892134 -0.70002272 -0.85155855 -0.54518276 -389.07185 0 1503900 -389.07185 -389.07185 -0.11046812 -0.15792247 -0.078134463 -0.09534742 -389.07185 0 1504000 -389.07185 -389.07185 -0.10624493 -0.10845705 -0.069954574 -0.14032317 -389.07185 0 1504100 -389.07185 -389.07185 -0.092314019 -0.10920165 -0.055580872 -0.11215953 -389.07185 0 1504126 -389.07185 -389.07185 -0.0010586154 -0.0060259758 0.0037163357 -0.00086620619 -389.07185 0 Loop time of 0.318785 on 1 procs for 490 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 = -389.071627176 -389.071854909 -389.071854909 Force two-norm initial, final = 0.240808 1.11437e-05 Force max component initial, final = 0.2103 7.16516e-06 Final line search alpha, max atom move = 1 7.16516e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2601 | 0.2601 | 0.2601 | 0.0 | 81.59 Neigh | 0.014541 | 0.014541 | 0.014541 | 0.0 | 4.56 Comm | 0.01091 | 0.01091 | 0.01091 | 0.0 | 3.42 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.14 Other | | 0.0327 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 42 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 : 1504126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504126 -389.07125 -389.07125 -9.6646903 -98.521185 -10.644287 80.171401 -389.07125 0 1504200 -389.0713 -389.0713 -1.4105803 -2.357952 -1.417042 -0.456747 -389.0713 0 1504300 -389.07131 -389.07131 -1.1802639 -1.2783979 -1.7495568 -0.51283714 -389.07131 0 1504400 -389.07131 -389.07131 -0.9113084 -0.54467016 -0.88391521 -1.3053398 -389.07131 0 1504500 -389.07131 -389.07131 -1.3352163 -1.932364 -0.17441165 -1.8988731 -389.07131 0 1504594 -389.07131 -389.07131 -0.011218069 -0.0091414416 -0.0041802893 -0.020332476 -389.07131 0 Loop time of 0.308547 on 1 procs for 468 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 = -389.071245716 -389.071306423 -389.071306423 Force two-norm initial, final = 0.153037 2.7533e-05 Force max component initial, final = 0.117155 2.41748e-05 Final line search alpha, max atom move = 1 2.41748e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25866 | 0.25866 | 0.25866 | 0.0 | 83.83 Neigh | 0.0057371 | 0.0057371 | 0.0057371 | 0.0 | 1.86 Comm | 0.010291 | 0.010291 | 0.010291 | 0.0 | 3.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.16 Other | | 0.03332 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 1504594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504594 -389.08364 -389.08364 -21.038941 -107.4074 -4.0549986 48.34558 -389.08364 0 1504600 -389.08376 -389.08376 6.8224126 13.572265 13.061489 -6.1665162 -389.08376 0 1504700 -389.08377 -389.08377 -0.057909684 -0.19309763 -0.01527561 0.034644183 -389.08377 0 1504800 -389.08377 -389.08377 0.023106242 -0.043349003 -0.0072552314 0.11992296 -389.08377 0 1504900 -389.08377 -389.08377 0.0010421157 0.0097443907 -0.011714734 0.0050966906 -389.08377 0 1505000 -389.08377 -389.08377 -0.00066506045 -0.00043951238 -0.00053678244 -0.0010188865 -389.08377 0 1505100 -389.08377 -389.08377 1.0665298e-05 -7.0875437e-07 1.0006064e-05 2.2698584e-05 -389.08377 0 1505200 -389.08377 -389.08377 -3.2079248e-06 -1.6168744e-06 5.0307011e-06 -1.3037601e-05 -389.08377 0 1505251 -389.08377 -389.08377 2.1563985e-07 2.1983648e-07 2.1411589e-07 2.1296718e-07 -389.08377 0 Loop time of 0.426345 on 1 procs for 657 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0836354 -389.083771337 -389.083771337 Force two-norm initial, final = 0.147549 4.89225e-10 Force max component initial, final = 0.127722 2.61451e-10 Final line search alpha, max atom move = 1 2.61451e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36009 | 0.36009 | 0.36009 | 0.0 | 84.46 Neigh | 0.0065839 | 0.0065839 | 0.0065839 | 0.0 | 1.54 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 3.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.16 Other | | 0.04494 | | | 10.54 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: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1505251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505251 -389.10767 -389.10767 49.119876 60.231944 12.98214 74.145545 -389.10767 0 1505300 -389.10783 -389.10783 -1.6789906 -2.8944781 0.47672431 -2.6192181 -389.10783 0 1505400 -389.10783 -389.10783 -1.0819435 -0.32198836 -1.35487 -1.5689722 -389.10783 0 1505500 -389.10783 -389.10783 -0.83336758 -0.22485774 -1.6934177 -0.58182729 -389.10783 0 1505600 -389.10783 -389.10783 -0.54275093 -1.0109738 -0.85025775 0.23297873 -389.10783 0 1505700 -389.10784 -389.10784 -0.063066655 -0.045311845 -0.15769196 0.013803836 -389.10784 0 1505800 -389.10784 -389.10784 -0.029805583 0.002051204 -0.15772648 0.066258527 -389.10784 0 1505900 -389.10784 -389.10784 0.11307699 0.12722251 0.1328512 0.079157268 -389.10784 0 1506000 -389.10784 -389.10784 -0.00063280349 0.025498983 -0.015279324 -0.012118069 -389.10784 0 1506100 -389.10784 -389.10784 0.00026908814 0.00027710562 0.00027723981 0.00025291901 -389.10784 0 1506125 -389.10784 -389.10784 3.4797094e-05 4.0679396e-05 3.8243135e-05 2.5468751e-05 -389.10784 0 Loop time of 0.546087 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 = -389.107673709 -389.107835653 -389.107835653 Force two-norm initial, final = 0.125572 8.06478e-08 Force max component initial, final = 0.0881674 4.83748e-08 Final line search alpha, max atom move = 1 4.83748e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46391 | 0.46391 | 0.46391 | 0.0 | 84.95 Neigh | 0.0061483 | 0.0061483 | 0.0061483 | 0.0 | 1.13 Comm | 0.017891 | 0.017891 | 0.017891 | 0.0 | 3.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.14 Other | | 0.05721 | | | 10.48 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: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1506125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506125 -389.14246 -389.14246 -53.038312 -23.609597 -32.303621 -103.20172 -389.14246 0 1506200 -389.1429 -389.1429 8.7736121 8.7953882 9.7661761 7.7592721 -389.1429 0 1506300 -389.1429 -389.1429 -0.17375837 -0.13059929 -0.22949904 -0.16117679 -389.1429 0 1506400 -389.1429 -389.1429 -0.036601071 -0.024514295 -0.05183147 -0.033457448 -389.1429 0 1506454 -389.1429 -389.1429 -0.0050671107 0.011608414 -0.025582948 -0.0012267983 -389.1429 0 Loop time of 0.21343 on 1 procs for 329 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142458736 -389.142901126 -389.142901126 Force two-norm initial, final = 0.15415 4.16456e-05 Force max component initial, final = 0.122726 3.04201e-05 Final line search alpha, max atom move = 1 3.04201e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17315 | 0.17315 | 0.17315 | 0.0 | 81.13 Neigh | 0.0112 | 0.0112 | 0.0112 | 0.0 | 5.25 Comm | 0.0072811 | 0.0072811 | 0.0072811 | 0.0 | 3.41 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.14 Other | | 0.02145 | | | 10.05 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: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1506454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506454 -389.18824 -389.18824 -109.7075 -37.93054 -57.33028 -233.86168 -389.18824 0 1506500 -389.18918 -389.18918 -5.8573253 -4.1737128 3.7851889 -17.183452 -389.18918 0 1506600 -389.18921 -389.18921 0.91519759 -7.2563172 0.88911103 9.1127989 -389.18921 0 1506700 -389.18921 -389.18921 0.054960272 -0.018350983 0.044361752 0.13887005 -389.18921 0 1506751 -389.18921 -389.18921 0.00029638632 0.0011888664 -0.0058361116 0.0055364041 -389.18921 0 Loop time of 0.207347 on 1 procs for 297 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 = -389.188244085 -389.18920669 -389.18920669 Force two-norm initial, final = 0.308955 1.26578e-05 Force max component initial, final = 0.278083 6.93838e-06 Final line search alpha, max atom move = 1 6.93838e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15706 | 0.15706 | 0.15706 | 0.0 | 75.75 Neigh | 0.022668 | 0.022668 | 0.022668 | 0.0 | 10.93 Comm | 0.0075796 | 0.0075796 | 0.0075796 | 0.0 | 3.66 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.14 Other | | 0.01969 | | | 9.49 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1506751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506751 -389.24072 -389.24072 -111.31696 -14.143458 -68.262072 -251.54535 -389.24072 0 1506800 -389.24192 -389.24192 2.6825504 5.0662509 5.7108885 -2.7294881 -389.24192 0 1506900 -389.24195 -389.24195 0.15524637 -0.38502725 0.074849575 0.77591679 -389.24195 0 1507000 -389.24195 -389.24195 0.16936767 0.04120996 0.071029128 0.39586392 -389.24195 0 1507100 -389.24195 -389.24195 0.17487217 0.37218792 0.40739186 -0.25496327 -389.24195 0 1507200 -389.24195 -389.24195 -0.14282176 -0.050937515 -0.16291576 -0.21461199 -389.24195 0 1507300 -389.24195 -389.24195 0.00021068484 0.00082230413 0.00025340737 -0.00044365696 -389.24195 0 1507400 -389.24195 -389.24195 1.0916938e-05 -0.00017168758 -0.00010355457 0.00030799297 -389.24195 0 1507419 -389.24195 -389.24195 2.3105869e-06 -1.2645675e-05 7.3807357e-06 1.2196699e-05 -389.24195 0 Loop time of 0.44323 on 1 procs for 668 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 = -389.240720378 -389.241947172 -389.241947172 Force two-norm initial, final = 0.333257 2.68016e-08 Force max component initial, final = 0.299063 1.50315e-08 Final line search alpha, max atom move = 1 1.50315e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36308 | 0.36308 | 0.36308 | 0.0 | 81.92 Neigh | 0.018528 | 0.018528 | 0.018528 | 0.0 | 4.18 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 3.36 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.14 Other | | 0.04596 | | | 10.37 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: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1507419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507419 -389.2946 -389.2946 -191.6706 -70.834572 -81.072076 -423.10516 -389.2946 0 1507500 -389.29713 -389.29713 -5.4704734 -12.503146 1.0419806 -4.9502549 -389.29713 0 1507600 -389.29716 -389.29716 -0.71048851 -0.28097095 -1.2021006 -0.64839402 -389.29716 0 1507700 -389.29716 -389.29716 -0.11235517 -0.32709268 0.071930201 -0.081903031 -389.29716 0 1507800 -389.29716 -389.29716 0.123531 0.12813317 0.13069432 0.1117655 -389.29716 0 1507900 -389.29716 -389.29716 0.018385559 -0.00053466204 0.012297387 0.043393953 -389.29716 0 1508000 -389.29716 -389.29716 -0.0014527337 -0.005092958 0.0049978537 -0.0042630967 -389.29716 0 1508100 -389.29716 -389.29716 -5.5751311e-06 -3.1259208e-05 -0.00010896675 0.00012350056 -389.29716 0 1508105 -389.29716 -389.29716 0.00056697348 0.00052887129 0.00025582776 0.00091622139 -389.29716 0 Loop time of 0.44071 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294602757 -389.297162663 -389.297162663 Force two-norm initial, final = 0.53887 1.30963e-06 Force max component initial, final = 0.50295 1.08927e-06 Final line search alpha, max atom move = 1 1.08927e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35282 | 0.35282 | 0.35282 | 0.0 | 80.06 Neigh | 0.02775 | 0.02775 | 0.02775 | 0.0 | 6.30 Comm | 0.015468 | 0.015468 | 0.015468 | 0.0 | 3.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.15 Other | | 0.04392 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1508105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508105 -389.35043 -389.35043 -217.36548 -87.708834 -86.999269 -477.38835 -389.35043 0 1508200 -389.35323 -389.35323 -10.553448 -7.2498873 -20.777795 -3.6326616 -389.35323 0 1508300 -389.35327 -389.35327 5.3918829 4.5541831 3.5674895 8.053976 -389.35327 0 1508400 -389.35327 -389.35327 0.51144794 0.93886703 -0.25324205 0.84871882 -389.35327 0 1508500 -389.35327 -389.35327 -0.0082257748 -0.028086374 0.0027645067 0.00064454263 -389.35327 0 1508600 -389.35327 -389.35327 0.00060633421 0.00016784816 0.00045658889 0.0011945656 -389.35327 0 1508700 -389.35327 -389.35327 -0.00070899712 -0.00075111067 -0.00032166154 -0.0010542192 -389.35327 0 1508800 -389.35327 -389.35327 5.8831594e-06 5.2945537e-06 6.0749502e-06 6.2799743e-06 -389.35327 0 1508900 -389.35327 -389.35327 -1.5804875e-09 -3.099072e-09 6.9679931e-09 -8.6103835e-09 -389.35327 0 1508919 -389.35327 -389.35327 6.8991423e-09 3.2590961e-09 1.4954134e-08 2.4841971e-09 -389.35327 0 Loop time of 0.538431 on 1 procs for 814 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350428348 -389.353272914 -389.353272914 Force two-norm initial, final = 0.605743 2.90782e-11 Force max component initial, final = 0.567279 1.77623e-11 Final line search alpha, max atom move = 1 1.77623e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.431 | 0.431 | 0.431 | 0.0 | 80.05 Neigh | 0.032483 | 0.032483 | 0.032483 | 0.0 | 6.03 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 3.55 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.14 Other | | 0.05492 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1508919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508919 -389.39875 -389.39875 -152.82992 -64.070645 -69.140504 -325.27862 -389.39875 0 1509000 -389.40031 -389.40031 -3.4333581 -1.4956467 -5.4545908 -3.3498369 -389.40031 0 1509100 -389.40034 -389.40034 -0.65074248 -0.34924146 -1.085578 -0.51740796 -389.40034 0 1509200 -389.40034 -389.40034 -0.50315633 -0.91825659 -0.87346854 0.28225613 -389.40034 0 1509300 -389.40034 -389.40034 -0.35809486 0.44353056 0.84632323 -2.3641384 -389.40034 0 1509400 -389.40034 -389.40034 0.0054257335 0.029680935 -0.0020608141 -0.01134292 -389.40034 0 1509500 -389.40034 -389.40034 0.02362568 0.017710815 0.017775285 0.035390941 -389.40034 0 1509598 -389.40034 -389.40034 0.0094334543 0.01345322 -0.035486629 0.050333772 -389.40034 0 Loop time of 0.466458 on 1 procs for 679 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398745314 -389.400338504 -389.400338504 Force two-norm initial, final = 0.421165 8.57648e-05 Force max component initial, final = 0.386391 5.97957e-05 Final line search alpha, max atom move = 1 5.97957e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37747 | 0.37747 | 0.37747 | 0.0 | 80.92 Neigh | 0.024297 | 0.024297 | 0.024297 | 0.0 | 5.21 Comm | 0.016149 | 0.016149 | 0.016149 | 0.0 | 3.46 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.14 Other | | 0.04779 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 Neighbor list builds = 74 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 : 1509598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509598 -389.42834 -389.42834 -68.164356 -49.439614 -26.689406 -128.36405 -389.42834 0 1509600 -389.42837 -389.42837 -20.275398 -39.651015 -60.239426 39.064247 -389.42837 0 1509700 -389.42884 -389.42884 1.6713546 1.9191748 -1.1414589 4.2363481 -389.42884 0 1509800 -389.42884 -389.42884 1.2008756 1.0061244 1.7269259 0.86957648 -389.42884 0 1509900 -389.42884 -389.42884 0.27960616 0.75751486 -0.076066621 0.15737025 -389.42884 0 1510000 -389.42884 -389.42884 -0.0024719186 0.064741506 -0.28341933 0.21126207 -389.42884 0 1510061 -389.42884 -389.42884 0.023786499 0.018189315 -0.02472541 0.077895593 -389.42884 0 Loop time of 0.297618 on 1 procs for 463 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 = -389.428344073 -389.428844514 -389.428844514 Force two-norm initial, final = 0.183406 0.000100855 Force max component initial, final = 0.152445 9.25107e-05 Final line search alpha, max atom move = 1 9.25107e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24045 | 0.24045 | 0.24045 | 0.0 | 80.79 Neigh | 0.017126 | 0.017126 | 0.017126 | 0.0 | 5.75 Comm | 0.010279 | 0.010279 | 0.010279 | 0.0 | 3.45 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.15 Other | | 0.02925 | | | 9.83 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1510061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510061 -389.43341 -389.43341 -36.482466 -59.656001 11.803401 -61.594798 -389.43341 0 1510100 -389.43349 -389.43349 -0.18776239 -3.2335526 1.4175835 1.2526819 -389.43349 0 1510200 -389.43349 -389.43349 0.79180859 -1.9230626 3.2177664 1.080722 -389.43349 0 1510300 -389.43349 -389.43349 0.27867117 0.56901903 0.048954727 0.21803976 -389.43349 0 1510400 -389.43349 -389.43349 0.099221705 0.2164588 0.011081933 0.070124385 -389.43349 0 1510500 -389.43349 -389.43349 0.00079803796 0.0007491246 0.00098229682 0.00066269245 -389.43349 0 1510600 -389.43349 -389.43349 1.3453339e-05 -0.00025312278 6.2283077e-05 0.00023119972 -389.43349 0 1510700 -389.43349 -389.43349 -2.2263228e-06 -2.1133303e-06 -2.3614106e-06 -2.2042275e-06 -389.43349 0 1510800 -389.43349 -389.43349 -2.3193994e-08 1.3820399e-08 -5.0290183e-08 -3.3112196e-08 -389.43349 0 1510900 -389.43349 -389.43349 -5.5722817e-09 -5.1908951e-09 -6.6766041e-09 -4.849346e-09 -389.43349 0 1510950 -389.43349 -389.43349 7.5726163e-09 1.6693307e-09 5.1541822e-09 1.5894336e-08 -389.43349 0 Loop time of 0.576418 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433410887 -389.433494666 -389.433494666 Force two-norm initial, final = 0.105295 1.99924e-11 Force max component initial, final = 0.0731421 1.88744e-11 Final line search alpha, max atom move = 1 1.88744e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49247 | 0.49247 | 0.49247 | 0.0 | 85.44 Neigh | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 0.56 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 3.17 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.15 Other | | 0.06139 | | | 10.65 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: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 1510950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510950 -389.41168 -389.41168 24.564708 -5.8259017 59.747556 19.772468 -389.41168 0 1511000 -389.412 -389.412 -0.40097003 0.061012698 -0.77114439 -0.49277841 -389.412 0 1511100 -389.412 -389.412 -0.034674839 -0.061137518 -0.017105235 -0.025781763 -389.412 0 1511200 -389.412 -389.412 -0.030787198 -0.062240636 -0.0072392568 -0.022881703 -389.412 0 1511300 -389.412 -389.412 -0.017920337 0.010574474 -0.04169181 -0.022643673 -389.412 0 1511400 -389.412 -389.412 -6.9323031e-05 0.00052259253 1.8724583e-05 -0.0007492862 -389.412 0 1511500 -389.412 -389.412 -7.7499568e-06 -1.3891109e-05 -1.2260552e-05 2.90179e-06 -389.412 0 1511600 -389.412 -389.412 7.1652945e-08 -1.3383482e-07 -2.5809031e-08 3.7460269e-07 -389.412 0 1511700 -389.412 -389.412 5.4807025e-09 5.5098033e-09 1.6737591e-08 -5.805287e-09 -389.412 0 1511793 -389.412 -389.412 -6.139556e-10 -7.2199832e-10 -7.7686507e-10 -3.430034e-10 -389.412 0 Loop time of 0.534922 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41168065 -389.411997878 -389.411997878 Force two-norm initial, final = 0.105347 3.13727e-12 Force max component initial, final = 0.0709425 9.22366e-13 Final line search alpha, max atom move = 1 9.22366e-13 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45814 | 0.45814 | 0.45814 | 0.0 | 85.65 Neigh | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.33 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.15 Other | | 0.05696 | | | 10.65 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: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1511793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511793 -389.35941 -389.35941 181.51428 142.26763 121.9597 280.3155 -389.35941 0 1511800 -389.3612 -389.3612 -208.01652 -191.23479 -203.35683 -229.45793 -389.3612 0 1511900 -389.36147 -389.36147 1.4735382 1.4932603 1.5188753 1.4084791 -389.36147 0 1512000 -389.36147 -389.36147 0.28033188 0.29391594 0.19606793 0.35101178 -389.36147 0 1512100 -389.36147 -389.36147 0.042235192 0.038234733 0.00046844142 0.088002402 -389.36147 0 1512200 -389.36147 -389.36147 -0.00064101944 0.0025053634 -0.002262048 -0.0021663737 -389.36147 0 1512268 -389.36147 -389.36147 -7.1949392e-05 -0.00016017177 0.0001230633 -0.00017873971 -389.36147 0 Loop time of 0.318828 on 1 procs for 475 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 = -389.35940872 -389.361468614 -389.361468614 Force two-norm initial, final = 0.43924 7.49647e-07 Force max component initial, final = 0.332849 2.12254e-07 Final line search alpha, max atom move = 1 2.12254e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25441 | 0.25441 | 0.25441 | 0.0 | 79.80 Neigh | 0.021165 | 0.021165 | 0.021165 | 0.0 | 6.64 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 3.50 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.14 Other | | 0.03156 | | | 9.90 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1512268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512268 -389.28047 -389.28047 223.44229 117.63397 65.263188 487.42971 -389.28047 0 1512300 -389.28434 -389.28434 -7.8200002 1.6264662 -16.660324 -8.4261426 -389.28434 0 1512400 -389.28444 -389.28444 0.77655212 -0.27269245 1.6643232 0.93802559 -389.28444 0 1512500 -389.28444 -389.28444 0.014727331 -0.04595334 0.26938545 -0.17925012 -389.28444 0 1512600 -389.28444 -389.28444 -0.029550867 -0.069882363 0.12225802 -0.14102826 -389.28444 0 1512700 -389.28444 -389.28444 0.035808497 -0.20682007 0.019251191 0.29499437 -389.28444 0 1512745 -389.28444 -389.28444 0.0016947465 0.0014567821 0.0030097153 0.00061774204 -389.28444 0 Loop time of 0.312836 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 = -389.280465276 -389.284443955 -389.284443955 Force two-norm initial, final = 0.648868 5.49482e-06 Force max component initial, final = 0.578905 3.5753e-06 Final line search alpha, max atom move = 1 3.5753e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25017 | 0.25017 | 0.25017 | 0.0 | 79.97 Neigh | 0.020849 | 0.020849 | 0.020849 | 0.0 | 6.66 Comm | 0.010786 | 0.010786 | 0.010786 | 0.0 | 3.45 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.13 Other | | 0.0305 | | | 9.75 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: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1512745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512745 -389.18005 -389.18005 314.61973 156.58667 108.0222 679.25031 -389.18005 0 1512800 -389.18631 -389.18631 -7.9156051 -23.622173 20.93917 -21.063812 -389.18631 0 1512900 -389.18648 -389.18648 1.0505888 0.9043683 4.9606689 -2.7132707 -389.18648 0 1513000 -389.18649 -389.18649 1.801652 2.8292622 0.97133963 1.6043541 -389.18649 0 1513100 -389.18649 -389.18649 0.13210324 -0.26351936 0.73496824 -0.075139147 -389.18649 0 1513200 -389.18649 -389.18649 -0.002299259 -0.0018240623 -0.0038999735 -0.0011737412 -389.18649 0 1513300 -389.18649 -389.18649 -0.00098952074 -0.00093882466 -0.0011177696 -0.00091196798 -389.18649 0 1513400 -389.18649 -389.18649 -1.0185787e-07 -2.9146669e-08 -5.1091336e-07 2.3448643e-07 -389.18649 0 1513470 -389.18649 -389.18649 5.4274406e-10 -2.4318502e-08 2.2379037e-08 3.5676975e-09 -389.18649 0 Loop time of 0.466838 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180054367 -389.186490167 -389.186490167 Force two-norm initial, final = 0.891094 2.18483e-10 Force max component initial, final = 0.806946 5.9025e-11 Final line search alpha, max atom move = 1 5.9025e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36834 | 0.36834 | 0.36834 | 0.0 | 78.90 Neigh | 0.036276 | 0.036276 | 0.036276 | 0.0 | 7.77 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 3.51 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.13 Other | | 0.0451 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513470 -389.06857 -389.06857 355.20966 161.52388 112.89257 791.21252 -389.06857 0 1513500 -389.07606 -389.07606 -32.621285 -28.334638 -26.079874 -43.449344 -389.07606 0 1513600 -389.0767 -389.0767 6.6201994 7.3437238 6.2811877 6.2356867 -389.0767 0 1513700 -389.07672 -389.07672 -0.3471911 -0.42618757 -0.2866598 -0.32872592 -389.07672 0 1513800 -389.07672 -389.07672 -0.33906565 -0.30341597 -0.20646126 -0.50731972 -389.07672 0 1513900 -389.07672 -389.07672 -0.0013037946 -0.040556869 0.01732593 0.019319555 -389.07672 0 1513989 -389.07672 -389.07672 0.0030513979 -0.012756494 0.0098155957 0.012095092 -389.07672 0 Loop time of 0.323732 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068565715 -389.076720253 -389.076720253 Force two-norm initial, final = 1.02285 4.04301e-05 Force max component initial, final = 0.940351 1.51715e-05 Final line search alpha, max atom move = 1 1.51715e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2515 | 0.2515 | 0.2515 | 0.0 | 77.69 Neigh | 0.029757 | 0.029757 | 0.029757 | 0.0 | 9.19 Comm | 0.011716 | 0.011716 | 0.011716 | 0.0 | 3.62 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.13 Other | | 0.03027 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 98 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 : 1513989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513989 -388.95603 -388.95603 392.26768 208.64362 119.26411 848.89531 -388.95603 0 1514000 -388.96346 -388.96346 -50.662037 -84.520319 -60.420708 -7.045083 -388.96346 0 1514100 -388.96557 -388.96557 3.8588453 5.4078969 6.9018882 -0.73324935 -388.96557 0 1514200 -388.96571 -388.96571 -2.264462 -3.5879933 -2.1504335 -1.0549594 -388.96571 0 1514300 -388.96571 -388.96571 0.14992001 0.22108816 0.10001064 0.12866124 -388.96571 0 1514400 -388.96571 -388.96571 -0.041508363 -0.033682895 -0.029678488 -0.061163707 -388.96571 0 1514500 -388.96571 -388.96571 0.00010912915 8.7374057e-05 0.00013299631 0.00010701709 -388.96571 0 1514600 -388.96571 -388.96571 5.8319995e-07 1.138428e-06 -9.6548817e-07 1.57666e-06 -388.96571 0 1514700 -388.96571 -388.96571 -5.376094e-09 -3.1693046e-08 4.8883259e-08 -3.3318494e-08 -388.96571 0 1514767 -388.96571 -388.96571 -1.2710853e-08 -1.5188867e-08 -4.3731147e-09 -1.8570577e-08 -388.96571 0 Loop time of 0.488731 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956031617 -388.965706847 -388.965706847 Force two-norm initial, final = 1.09935 2.95796e-11 Force max component initial, final = 1.00943 2.20797e-11 Final line search alpha, max atom move = 1 2.20797e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37626 | 0.37626 | 0.37626 | 0.0 | 76.99 Neigh | 0.048915 | 0.048915 | 0.048915 | 0.0 | 10.01 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 3.62 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.13 Other | | 0.04508 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 154 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 : 1514767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514767 -388.85627 -388.85627 427.66611 298.07523 120.51659 864.40651 -388.85627 0 1514800 -388.86614 -388.86614 6.4041392 1.7124526 -28.262112 45.762077 -388.86614 0 1514900 -388.86795 -388.86795 2.3109769 1.0401621 3.3474032 2.5453652 -388.86795 0 1515000 -388.86804 -388.86804 4.1322908 6.9907578 4.5145042 0.89161034 -388.86804 0 1515100 -388.86804 -388.86804 1.1413832 0.42123945 2.0686499 0.9342604 -388.86804 0 1515200 -388.86804 -388.86804 -1.4100032 -1.448387 -0.99313545 -1.7884871 -388.86804 0 1515300 -388.86804 -388.86804 -0.046905738 0.012173115 -0.024337584 -0.12855275 -388.86804 0 1515400 -388.86804 -388.86804 0.051712272 0.051589769 0.054641845 0.048905202 -388.86804 0 1515500 -388.86804 -388.86804 -0.0040096074 -0.0042701615 -0.004036775 -0.0037218858 -388.86804 0 1515512 -388.86804 -388.86804 0.00012289752 -0.00068188156 9.5420039e-05 0.0009551541 -388.86804 0 Loop time of 0.445047 on 1 procs for 745 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 = -388.856274699 -388.868042504 -388.868042504 Force two-norm initial, final = 1.1406 5.2547e-06 Force max component initial, final = 1.02862 1.13656e-06 Final line search alpha, max atom move = 1 1.13656e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3602 | 0.3602 | 0.3602 | 0.0 | 80.94 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 5.92 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 3.44 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.14 Other | | 0.04242 | | | 9.53 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: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1515512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515512 -388.78157 -388.78157 270.50394 189.17921 10.067734 612.26487 -388.78157 0 1515600 -388.78814 -388.78814 -4.5877709 -7.0695782 -6.8129123 0.11917776 -388.78814 0 1515700 -388.78819 -388.78819 0.70412032 -0.089691321 1.0865314 1.1155209 -388.78819 0 1515800 -388.7882 -388.7882 0.72825558 -0.96519841 2.0241777 1.1257875 -388.7882 0 1515900 -388.7882 -388.7882 0.043241629 -0.042354552 -0.029080264 0.2011597 -388.7882 0 1516000 -388.7882 -388.7882 0.20118435 0.33375634 0.055037696 0.214759 -388.7882 0 1516100 -388.7882 -388.7882 0.093944492 0.2386728 0.12669871 -0.083538027 -388.7882 0 1516200 -388.7882 -388.7882 0.094854979 0.11193466 0.0100965 0.16253378 -388.7882 0 1516300 -388.7882 -388.7882 -0.016624145 -0.058656753 0.10690814 -0.098123828 -388.7882 0 1516400 -388.7882 -388.7882 -4.317655e-05 -0.00074984418 0.0016402514 -0.0010199369 -388.7882 0 1516425 -388.7882 -388.7882 -0.00015866543 -0.00015334166 5.1422097e-05 -0.00037407674 -388.7882 0 Loop time of 0.558525 on 1 procs for 913 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781569103 -388.788203681 -388.788203681 Force two-norm initial, final = 0.80055 6.34607e-07 Force max component initial, final = 0.729313 4.45549e-07 Final line search alpha, max atom move = 1 4.45549e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45355 | 0.45355 | 0.45355 | 0.0 | 81.21 Neigh | 0.030231 | 0.030231 | 0.030231 | 0.0 | 5.41 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 3.40 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.15 Other | | 0.05478 | | | 9.81 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 92 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 : 1516425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516425 -388.71775 -388.71775 235.95347 173.95948 19.08436 514.81657 -388.71775 0 1516500 -388.7233 -388.7233 30.55279 44.920651 20.596344 26.141373 -388.7233 0 1516600 -388.72348 -388.72348 -1.3431195 -1.0216145 -1.3162446 -1.6914996 -388.72348 0 1516700 -388.7235 -388.7235 0.19881586 0.34439844 -0.37001093 0.62206007 -388.7235 0 1516800 -388.7235 -388.7235 -0.095161645 -0.36089342 -0.062016051 0.13742453 -388.7235 0 1516848 -388.7235 -388.7235 -0.052020383 -0.040584633 -0.084858818 -0.030617698 -388.7235 0 Loop time of 0.273142 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.717754982 -388.723503945 -388.723503945 Force two-norm initial, final = 0.680018 0.000118334 Force max component initial, final = 0.613625 0.000101227 Final line search alpha, max atom move = 1 0.000101227 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20849 | 0.20849 | 0.20849 | 0.0 | 76.33 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 10.55 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.67 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.14 Other | | 0.02537 | | | 9.29 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: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1516848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516848 -388.67042 -388.67042 199.81383 184.62943 14.663348 400.1487 -388.67042 0 1516900 -388.67484 -388.67484 -22.902004 -81.01314 8.0269175 4.2802106 -388.67484 0 1517000 -388.67529 -388.67529 6.3960725 7.0435803 6.3999244 5.7447128 -388.67529 0 1517100 -388.67531 -388.67531 -0.24886052 -0.72919069 -0.48892576 0.47153488 -388.67531 0 1517200 -388.67531 -388.67531 -0.22550495 -0.1866029 -0.274854 -0.21505794 -388.67531 0 1517300 -388.67531 -388.67531 -0.0061275126 -0.055445971 0.034817559 0.0022458744 -388.67531 0 1517400 -388.67531 -388.67531 -0.01745256 -0.039546921 0.00028506976 -0.013095829 -388.67531 0 1517451 -388.67531 -388.67531 -0.013491364 -0.01799417 -0.010417946 -0.012061975 -388.67531 0 Loop time of 0.362669 on 1 procs for 603 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 = -388.67042059 -388.67530977 -388.67530977 Force two-norm initial, final = 0.551664 2.98814e-05 Force max component initial, final = 0.477257 2.14756e-05 Final line search alpha, max atom move = 1 2.14756e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2889 | 0.2889 | 0.2889 | 0.0 | 79.66 Neigh | 0.025577 | 0.025577 | 0.025577 | 0.0 | 7.05 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.52 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.14 Other | | 0.0348 | | | 9.60 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: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 1517451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517451 -388.64034 -388.64034 183.37566 273.96807 2.1568149 274.0021 -388.64034 0 1517500 -388.64351 -388.64351 -0.19715891 1.5116539 3.6943681 -5.7974987 -388.64351 0 1517600 -388.64381 -388.64381 -2.6275025 -4.5510216 -0.97427559 -2.3572105 -388.64381 0 1517700 -388.64383 -388.64383 -0.02586173 0.036985307 -0.23347609 0.1189056 -388.64383 0 1517800 -388.64384 -388.64384 -0.0052702382 -0.0025998187 0.016072085 -0.029282981 -388.64384 0 1517900 -388.64384 -388.64384 -0.00085077877 -0.0018673441 -3.3663943e-05 -0.00065132824 -388.64384 0 1518000 -388.64384 -388.64384 -7.4620364e-07 1.9712079e-05 -2.6807531e-05 4.8568407e-06 -388.64384 0 1518049 -388.64384 -388.64384 4.0427241e-07 3.5279345e-07 3.8643924e-07 4.7358453e-07 -388.64384 0 Loop time of 0.36218 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 = -388.640342543 -388.643835527 -388.643835527 Force two-norm initial, final = 0.479495 1.30849e-09 Force max component initial, final = 0.327032 5.65231e-10 Final line search alpha, max atom move = 1 5.65231e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29639 | 0.29639 | 0.29639 | 0.0 | 81.84 Neigh | 0.016371 | 0.016371 | 0.016371 | 0.0 | 4.52 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 3.45 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.15 Other | | 0.03629 | | | 10.02 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 = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518049 -388.62647 -388.62647 251.33675 386.25333 16.497596 351.25932 -388.62647 0 1518100 -388.6293 -388.6293 -75.347737 -16.483369 -129.44769 -80.112151 -388.6293 0 1518200 -388.62979 -388.62979 -20.237119 -17.065355 -13.319536 -30.326464 -388.62979 0 1518300 -388.62979 -388.62979 0.13339507 1.1083352 -1.5748316 0.86668166 -388.62979 0 1518400 -388.62979 -388.62979 -0.1005284 -0.14298419 -0.10028748 -0.058313536 -388.62979 0 1518500 -388.62979 -388.62979 0.0087267926 0.012401003 0.013862467 -8.30929e-05 -388.62979 0 1518600 -388.62979 -388.62979 0.00027111693 0.00028092009 0.00060068292 -6.8252216e-05 -388.62979 0 1518700 -388.62979 -388.62979 -4.1318231e-06 1.7367393e-05 8.6763685e-06 -3.8439231e-05 -388.62979 0 1518757 -388.62979 -388.62979 -3.2185586e-08 -3.8938557e-08 -2.0004587e-08 -3.7613615e-08 -388.62979 0 Loop time of 0.409819 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.626465175 -388.629794552 -388.629794552 Force two-norm initial, final = 0.63362 4.39959e-09 Force max component initial, final = 0.461286 8.50698e-10 Final line search alpha, max atom move = 0.5 4.25349e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34446 | 0.34446 | 0.34446 | 0.0 | 84.05 Neigh | 0.0087004 | 0.0087004 | 0.0087004 | 0.0 | 2.12 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 3.34 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.15 Other | | 0.04223 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 Neighbor list builds = 26 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 : 1518757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518757 -388.62502 -388.62502 99.824858 71.800504 1.0897421 226.58433 -388.62502 0 1518800 -388.62583 -388.62583 8.1117507 8.0429209 8.2068162 8.085515 -388.62583 0 1518900 -388.62593 -388.62593 -0.34470219 -0.38729208 0.031732026 -0.67854653 -388.62593 0 1519000 -388.62594 -388.62594 0.43870229 0.48265615 0.76467255 0.068778177 -388.62594 0 1519100 -388.62594 -388.62594 -0.034341765 -0.22359962 0.031261762 0.089312565 -388.62594 0 1519200 -388.62594 -388.62594 0.0029544198 -0.0095769081 0.015348491 0.0030916762 -388.62594 0 1519248 -388.62594 -388.62594 -0.00026368696 -9.5817556e-05 -0.00026635731 -0.00042888602 -388.62594 0 Loop time of 0.320678 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625020996 -388.625938381 -388.625938381 Force two-norm initial, final = 0.288111 9.64049e-07 Force max component initial, final = 0.270776 5.12469e-07 Final line search alpha, max atom move = 1 5.12469e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24499 | 0.24499 | 0.24499 | 0.0 | 76.40 Neigh | 0.031796 | 0.031796 | 0.031796 | 0.0 | 9.92 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.14 Other | | 0.03126 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 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 : 1519248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519248 -388.62617 -388.62617 47.868341 11.481454 -1.6802215 133.80379 -388.62617 0 1519300 -388.62635 -388.62635 0.62935094 -0.46254562 1.6811003 0.66949811 -388.62635 0 1519400 -388.62637 -388.62637 -0.050944481 0.0060277403 -0.21855722 0.059696042 -388.62637 0 1519500 -388.62637 -388.62637 -0.0020671727 0.024524195 0.0010480952 -0.031773808 -388.62637 0 1519600 -388.62637 -388.62637 3.0006162e-05 7.6494825e-05 2.058099e-05 -7.0573302e-06 -388.62637 0 1519700 -388.62637 -388.62637 2.6007932e-05 3.1012693e-05 2.7905897e-05 1.9105205e-05 -388.62637 0 1519800 -388.62637 -388.62637 -2.9815783e-07 -4.1507491e-07 -3.4296883e-07 -1.3642975e-07 -388.62637 0 1519888 -388.62637 -388.62637 -1.3827751e-08 -1.1186998e-08 -1.2124189e-08 -1.8172065e-08 -388.62637 0 Loop time of 0.388789 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626165653 -388.626372234 -388.626372234 Force two-norm initial, final = 0.161214 3.04461e-11 Force max component initial, final = 0.159955 2.17214e-11 Final line search alpha, max atom move = 1 2.17214e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32209 | 0.32209 | 0.32209 | 0.0 | 82.85 Neigh | 0.011152 | 0.011152 | 0.011152 | 0.0 | 2.87 Comm | 0.013975 | 0.013975 | 0.013975 | 0.0 | 3.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.15 Other | | 0.04088 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 38 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 : 1519888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519888 -388.62992 -388.62992 5.635547 -43.309719 4.2522606 55.964099 -388.62992 0 1519900 -388.63001 -388.63001 0.020309966 -1.8142743 0.70012509 1.1750792 -388.63001 0 1520000 -388.63002 -388.63002 0.22826501 -0.20356477 0.35457335 0.53378645 -388.63002 0 1520100 -388.63002 -388.63002 0.043244955 0.063591285 0.065375107 0.00076847296 -388.63002 0 1520200 -388.63002 -388.63002 0.10678677 0.05038974 0.09250436 0.17746621 -388.63002 0 1520300 -388.63002 -388.63002 -0.0064851458 -0.0066441543 -0.0068564232 -0.0059548599 -388.63002 0 1520400 -388.63002 -388.63002 0.00011326208 -0.00021426324 0.00035947372 0.00019457577 -388.63002 0 1520500 -388.63002 -388.63002 -6.1019999e-08 5.2552016e-06 -7.3820251e-06 1.9437635e-06 -388.63002 0 1520577 -388.63002 -388.63002 2.8986066e-06 2.9126958e-06 3.2634947e-06 2.5196294e-06 -388.63002 0 Loop time of 0.420428 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62992466 -388.630017676 -388.630017676 Force two-norm initial, final = 0.09055 7.40066e-09 Force max component initial, final = 0.0669147 3.9019e-09 Final line search alpha, max atom move = 1 3.9019e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3557 | 0.3557 | 0.3557 | 0.0 | 84.60 Neigh | 0.0051796 | 0.0051796 | 0.0051796 | 0.0 | 1.23 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 3.30 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.16 Other | | 0.04491 | | | 10.68 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 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 : 1520577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520577 -388.63961 -388.63961 -146.29762 -305.63772 11.854714 -145.10986 -388.63961 0 1520600 -388.64091 -388.64091 -19.737281 9.8716038 -71.604953 2.5215062 -388.64091 0 1520700 -388.64249 -388.64249 -34.108799 -105.96609 -69.278882 72.918578 -388.64249 0 1520800 -388.64318 -388.64318 3.8682949 1.9098653 3.1712286 6.5237907 -388.64318 0 1520900 -388.64319 -388.64319 3.2708222 3.4969553 4.2906559 2.0248554 -388.64319 0 1521000 -388.64319 -388.64319 -0.048667688 -0.051398099 -0.11142579 0.016820826 -388.64319 0 1521100 -388.64319 -388.64319 -0.052393467 -0.042256471 -0.078339554 -0.036584375 -388.64319 0 1521200 -388.64319 -388.64319 -0.050164161 0.076799878 -0.16860499 -0.058687372 -388.64319 0 1521300 -388.64319 -388.64319 -0.0016784437 0.0027010947 -0.0028729293 -0.0048634964 -388.64319 0 1521400 -388.64319 -388.64319 -0.003152631 -0.0018444907 -0.00094032323 -0.0066730792 -388.64319 0 1521475 -388.64319 -388.64319 1.1845637e-06 3.1882655e-05 -2.3315245e-05 -5.0137184e-06 -388.64319 0 Loop time of 0.660026 on 1 procs for 898 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 = -388.639611696 -388.643192078 -388.643192078 Force two-norm initial, final = 0.413639 5.90516e-08 Force max component initial, final = 0.365429 3.80797e-08 Final line search alpha, max atom move = 1 3.80797e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50602 | 0.50602 | 0.50602 | 0.0 | 76.67 Neigh | 0.059597 | 0.059597 | 0.059597 | 0.0 | 9.03 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 3.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.14 Other | | 0.06849 | | | 10.38 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: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521475 -388.67322 -388.67322 -167.60482 -240.85202 -10.151793 -251.81065 -388.67322 0 1521500 -388.67662 -388.67662 44.317588 -15.984351 -72.735107 221.67222 -388.67662 0 1521600 -388.67795 -388.67795 7.8761129 -12.755064 48.472026 -12.088623 -388.67795 0 1521700 -388.67799 -388.67799 0.56524452 -3.8208681 2.7729734 2.7436282 -388.67799 0 1521800 -388.67799 -388.67799 -0.43779227 -0.85656841 -0.50085687 0.044048454 -388.67799 0 1521900 -388.67799 -388.67799 0.034359851 -0.039588684 0.088770679 0.053897559 -388.67799 0 1522000 -388.67799 -388.67799 0.019136957 0.039607989 -0.0012683085 0.019071192 -388.67799 0 1522100 -388.67799 -388.67799 0.0058193227 0.0054322746 0.0079143762 0.0041113172 -388.67799 0 1522200 -388.67799 -388.67799 -2.6419737e-05 -2.6240177e-05 -2.809037e-05 -2.4928663e-05 -388.67799 0 1522300 -388.67799 -388.67799 2.0576937e-06 9.5895328e-07 3.1267219e-06 2.0874059e-06 -388.67799 0 1522400 -388.67799 -388.67799 7.2104639e-08 8.1794686e-08 2.830853e-08 1.062107e-07 -388.67799 0 1522500 -388.67799 -388.67799 -2.0404223e-08 -2.6956472e-08 -3.1078241e-08 -3.1779567e-09 -388.67799 0 1522577 -388.67799 -388.67799 -1.2044834e-09 -1.4602408e-09 -1.3190893e-09 -8.3412007e-10 -388.67799 0 Loop time of 0.774561 on 1 procs for 1102 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673220569 -388.677987581 -388.677987581 Force two-norm initial, final = 0.433479 4.26527e-12 Force max component initial, final = 0.300692 1.74236e-12 Final line search alpha, max atom move = 1 1.74236e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63292 | 0.63292 | 0.63292 | 0.0 | 81.71 Neigh | 0.028541 | 0.028541 | 0.028541 | 0.0 | 3.68 Comm | 0.026827 | 0.026827 | 0.026827 | 0.0 | 3.46 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.15 Other | | 0.08492 | | | 10.96 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: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522577 -388.72612 -388.72612 -159.23259 -145.73137 -18.200186 -313.7662 -388.72612 0 1522600 -388.72975 -388.72975 -11.076518 4.9804293 10.824089 -49.034071 -388.72975 0 1522700 -388.73089 -388.73089 -5.8123341 -6.5290734 -7.2100615 -3.6978674 -388.73089 0 1522800 -388.73094 -388.73094 1.5707106 1.0925023 1.826643 1.7929865 -388.73094 0 1522900 -388.73094 -388.73094 0.78492956 1.0674098 0.1755268 1.111852 -388.73094 0 1523000 -388.73094 -388.73094 0.012001427 0.016957188 0.0075216744 0.011525418 -388.73094 0 1523100 -388.73094 -388.73094 -0.0082457467 -0.0029314566 0.015162857 -0.03696864 -388.73094 0 1523200 -388.73094 -388.73094 3.9911502e-07 5.3102678e-05 -9.488835e-05 4.2983017e-05 -388.73094 0 1523300 -388.73094 -388.73094 -7.8584789e-08 3.5221906e-08 -3.1858085e-07 4.7604575e-08 -388.73094 0 1523400 -388.73094 -388.73094 1.2908125e-08 -4.910481e-08 8.1214299e-09 7.9707756e-08 -388.73094 0 1523444 -388.73094 -388.73094 -2.0063159e-09 6.2569287e-09 -5.663609e-09 -6.6122675e-09 -388.73094 0 Loop time of 0.663185 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726123275 -388.730944231 -388.730944231 Force two-norm initial, final = 0.439172 1.364e-11 Force max component initial, final = 0.374352 7.89021e-12 Final line search alpha, max atom move = 1 7.89021e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51558 | 0.51558 | 0.51558 | 0.0 | 77.74 Neigh | 0.051924 | 0.051924 | 0.051924 | 0.0 | 7.83 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 3.70 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.14 Other | | 0.07007 | | | 10.57 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523444 -388.79504 -388.79504 -183.94602 -135.06529 -20.351428 -396.42134 -388.79504 0 1523500 -388.79997 -388.79997 -16.560527 -64.173117 -7.5021319 21.993669 -388.79997 0 1523600 -388.80023 -388.80023 -0.43845006 0.14369273 0.40770934 -1.8667523 -388.80023 0 1523700 -388.80024 -388.80024 -2.1785185 -0.40823804 -1.9638479 -4.1634696 -388.80024 0 1523800 -388.80024 -388.80024 -0.94030322 -0.72768741 -1.904509 -0.18871329 -388.80024 0 1523900 -388.80024 -388.80024 -0.11158602 -0.17586726 0.12960897 -0.28849978 -388.80024 0 1524000 -388.80024 -388.80024 -0.12731524 -0.095403565 -0.14492397 -0.1416182 -388.80024 0 1524100 -388.80024 -388.80024 -0.14671175 -0.15485509 -0.19110159 -0.094178557 -388.80024 0 1524200 -388.80024 -388.80024 0.0045291995 0.0035583532 -0.029695695 0.039724941 -388.80024 0 1524300 -388.80024 -388.80024 0.00043949975 -0.00044936104 -0.0051382173 0.0069060776 -388.80024 0 1524400 -388.80024 -388.80024 7.3078922e-06 0.00020820189 1.6705423e-05 -0.00020298364 -388.80024 0 1524500 -388.80024 -388.80024 -2.844255e-07 -3.1710257e-07 -2.7906365e-07 -2.5711027e-07 -388.80024 0 1524600 -388.80024 -388.80024 -1.0177511e-07 -1.867642e-07 -5.2442671e-09 -1.1331687e-07 -388.80024 0 1524700 -388.80024 -388.80024 -1.5909856e-08 -1.6724318e-08 -1.8386601e-08 -1.2618649e-08 -388.80024 0 1524794 -388.80024 -388.80024 3.0109176e-10 6.2687231e-10 5.3546839e-09 -5.0782809e-09 -388.80024 0 Loop time of 0.968315 on 1 procs for 1350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795044982 -388.800241357 -388.800241357 Force two-norm initial, final = 0.53175 9.96758e-12 Force max component initial, final = 0.47266 6.38004e-12 Final line search alpha, max atom move = 1 6.38004e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78891 | 0.78891 | 0.78891 | 0.0 | 81.47 Neigh | 0.038609 | 0.038609 | 0.038609 | 0.0 | 3.99 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 3.47 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.03 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.15 Other | | 0.1055 | | | 10.89 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: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524794 -388.87779 -388.87779 -251.22818 -191.90244 -71.403342 -490.37876 -388.87779 0 1524800 -388.88166 -388.88166 -6.9668622 1.2417443 2.8519333 -24.994264 -388.88166 0 1524900 -388.88388 -388.88388 -3.1751376 -3.4841536 -2.6428965 -3.3983627 -388.88388 0 1525000 -388.88393 -388.88393 0.065889881 -0.21695119 -0.025102164 0.439723 -388.88393 0 1525100 -388.88393 -388.88393 -0.25578216 -0.21656312 -0.46287717 -0.087906202 -388.88393 0 1525200 -388.88393 -388.88393 0.00857181 0.0097947061 0.0037278971 0.012192827 -388.88393 0 1525300 -388.88393 -388.88393 -0.013446412 -0.011191232 -0.011444549 -0.017703456 -388.88393 0 1525400 -388.88393 -388.88393 0.00081482186 -0.0013244637 -0.00023607317 0.0040050024 -388.88393 0 1525498 -388.88393 -388.88393 0.00044304263 0.00014897784 -0.0017040899 0.0028842399 -388.88393 0 Loop time of 0.516975 on 1 procs for 704 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 = -388.877785737 -388.883933826 -388.883933826 Force two-norm initial, final = 0.669709 4.35414e-06 Force max component initial, final = 0.584347 3.43697e-06 Final line search alpha, max atom move = 1 3.43697e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42271 | 0.42271 | 0.42271 | 0.0 | 81.77 Neigh | 0.017803 | 0.017803 | 0.017803 | 0.0 | 3.44 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 3.49 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.15 Other | | 0.05745 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1525498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525498 -388.97459 -388.97459 -374.09124 -334.15339 -166.25797 -621.86235 -388.97459 0 1525500 -388.97494 -388.97494 -57.237391 -88.975978 -180.70119 97.964992 -388.97494 0 1525600 -388.9841 -388.9841 3.9016778 6.5481976 2.1949865 2.9618492 -388.9841 0 1525700 -388.98425 -388.98425 4.9194128 10.35658 0.85008179 3.5515762 -388.98425 0 1525800 -388.98426 -388.98426 0.018808653 0.16637588 0.025300915 -0.13525083 -388.98426 0 1525900 -388.98426 -388.98426 -0.022604325 -0.040057089 0.090650381 -0.11840627 -388.98426 0 1526000 -388.98426 -388.98426 0.052005483 0.061051304 0.046929001 0.048036144 -388.98426 0 1526100 -388.98426 -388.98426 0.028373263 0.050361626 -0.0053945261 0.04015269 -388.98426 0 1526200 -388.98426 -388.98426 -0.0071987827 -0.016189002 -0.0011470497 -0.0042602961 -388.98426 0 1526253 -388.98426 -388.98426 0.00021764614 -1.8683156e-05 -0.002547982 0.0032196036 -388.98426 0 Loop time of 0.495908 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 = -388.974589192 -388.98426362 -388.98426362 Force two-norm initial, final = 0.903142 7.7836e-06 Force max component initial, final = 0.74058 3.83434e-06 Final line search alpha, max atom move = 1 3.83434e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3841 | 0.3841 | 0.3841 | 0.0 | 77.45 Neigh | 0.044313 | 0.044313 | 0.044313 | 0.0 | 8.94 Comm | 0.018212 | 0.018212 | 0.018212 | 0.0 | 3.67 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.15 Other | | 0.04845 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 116 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 : 1526253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526253 -389.09092 -389.09092 -411.10551 -255.45189 -117.71624 -860.1484 -389.09092 0 1526300 -389.10125 -389.10125 -24.790205 -28.649302 -24.992527 -20.728787 -389.10125 0 1526400 -389.10166 -389.10166 -0.14389885 -1.210647 -1.3344176 2.113368 -389.10166 0 1526500 -389.10167 -389.10167 -0.50557986 -0.45651806 -0.47497821 -0.58524332 -389.10167 0 1526600 -389.10167 -389.10167 -0.43461747 -0.41442872 -0.11553071 -0.77389298 -389.10167 0 1526700 -389.10167 -389.10167 -0.058998817 0.12965194 -0.35416953 0.047521135 -389.10167 0 1526800 -389.10167 -389.10167 -0.03016919 -0.1415859 -0.011000168 0.062078494 -389.10167 0 1526900 -389.10167 -389.10167 -0.19345404 -0.13076779 -0.30366147 -0.14593288 -389.10167 0 1527000 -389.10167 -389.10167 -0.041258777 -0.024693108 -0.033972677 -0.065110545 -389.10167 0 1527005 -389.10167 -389.10167 0.0061679324 0.0088709152 -0.021572358 0.03120524 -389.10167 0 Loop time of 0.461922 on 1 procs for 752 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090924966 -389.101668891 -389.101668891 Force two-norm initial, final = 1.11676 7.51088e-05 Force max component initial, final = 1.02343 3.71369e-05 Final line search alpha, max atom move = 1 3.71369e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36081 | 0.36081 | 0.36081 | 0.0 | 78.11 Neigh | 0.038773 | 0.038773 | 0.038773 | 0.0 | 8.39 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 3.65 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.04471 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 129 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 : 1527005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527005 -389.21259 -389.21259 -328.9501 -150.02042 -82.936838 -753.89306 -389.21259 0 1527100 -389.22085 -389.22085 -19.246856 -28.029246 -22.436682 -7.2746401 -389.22085 0 1527200 -389.22093 -389.22093 -0.5421954 -1.0932373 -1.4413112 0.90796228 -389.22093 0 1527300 -389.22093 -389.22093 1.6236697 -0.54825529 1.9493437 3.4699207 -389.22093 0 1527400 -389.22093 -389.22093 0.98443935 1.3625507 0.84945309 0.74131425 -389.22093 0 1527500 -389.22093 -389.22093 0.00049808269 -0.00065146642 0.0024981407 -0.00035242621 -389.22093 0 1527600 -389.22093 -389.22093 0.0001083196 8.3925279e-05 0.00010451446 0.00013651907 -389.22093 0 1527700 -389.22093 -389.22093 4.7269064e-05 3.447414e-05 5.0927851e-05 5.6405199e-05 -389.22093 0 1527732 -389.22093 -389.22093 3.8098236e-07 2.6787694e-05 -2.7181843e-05 1.5370966e-06 -389.22093 0 Loop time of 0.45801 on 1 procs for 727 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 = -389.212589945 -389.22092833 -389.22092833 Force two-norm initial, final = 0.964175 4.69611e-08 Force max component initial, final = 0.896328 3.22995e-08 Final line search alpha, max atom move = 1 3.22995e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36643 | 0.36643 | 0.36643 | 0.0 | 80.00 Neigh | 0.028696 | 0.028696 | 0.028696 | 0.0 | 6.27 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 3.55 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.04582 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1527732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527732 -389.32393 -389.32393 -274.14573 -94.57076 -114.55213 -613.3143 -389.32393 0 1527800 -389.32994 -389.32994 -13.527256 -32.808641 -11.953116 4.1799898 -389.32994 0 1527900 -389.33006 -389.33006 11.833806 9.790466 18.462097 7.2488548 -389.33006 0 1528000 -389.33006 -389.33006 0.086138697 0.38158105 0.22283069 -0.34599565 -389.33006 0 1528100 -389.33006 -389.33006 -0.16781007 -0.13811303 -0.24705201 -0.11826519 -389.33006 0 1528200 -389.33006 -389.33006 -0.010224761 -0.0066520435 -0.014345665 -0.0096765732 -389.33006 0 1528300 -389.33006 -389.33006 -0.00055811273 -0.00054147906 -0.00052727929 -0.00060557982 -389.33006 0 1528400 -389.33006 -389.33006 -5.4692279e-05 -0.00034714332 -3.0587572e-05 0.00021365405 -389.33006 0 1528500 -389.33006 -389.33006 -3.1923278e-06 -3.2217e-06 -3.2331107e-06 -3.1221728e-06 -389.33006 0 1528600 -389.33006 -389.33006 1.3383285e-07 1.3087086e-07 1.150715e-07 1.555562e-07 -389.33006 0 1528693 -389.33006 -389.33006 3.9299183e-10 7.0137796e-09 -1.3859802e-09 -4.448824e-09 -389.33006 0 Loop time of 0.584328 on 1 procs for 961 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 = -389.323931765 -389.330063232 -389.330063232 Force two-norm initial, final = 0.796104 1.00931e-11 Force max component initial, final = 0.728791 8.32924e-12 Final line search alpha, max atom move = 1 8.32924e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48295 | 0.48295 | 0.48295 | 0.0 | 82.65 Neigh | 0.025374 | 0.025374 | 0.025374 | 0.0 | 4.34 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 3.31 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.14 Other | | 0.05571 | | | 9.53 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: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528693 -389.41571 -389.41571 -188.60261 -38.687943 -75.69426 -451.42562 -389.41571 0 1528700 -389.41866 -389.41866 -35.347734 -31.712979 -31.474281 -42.855943 -389.41866 0 1528800 -389.41966 -389.41966 2.9981462 6.1738599 -1.9751906 4.7957694 -389.41966 0 1528900 -389.41967 -389.41967 -2.1436944 -4.6582275 -1.140469 -0.63238672 -389.41967 0 1529000 -389.41967 -389.41967 0.14916689 0.15499307 0.18181296 0.11069464 -389.41967 0 1529100 -389.41967 -389.41967 -0.0054733619 -0.0051193025 -0.0048262026 -0.0064745808 -389.41967 0 1529200 -389.41967 -389.41967 -0.00067464337 -0.0010066637 -0.00078772584 -0.00022954052 -389.41967 0 1529300 -389.41967 -389.41967 -1.1553319e-05 -1.4137167e-05 -3.3362398e-05 1.2839608e-05 -389.41967 0 1529400 -389.41967 -389.41967 3.3517317e-05 3.4537515e-05 3.4018241e-05 3.1996196e-05 -389.41967 0 1529500 -389.41967 -389.41967 -4.4873773e-08 -4.911921e-08 -6.6802643e-08 -1.8699465e-08 -389.41967 0 1529600 -389.41967 -389.41967 -9.4423834e-10 6.3615857e-11 -1.9986818e-09 -8.9764904e-10 -389.41967 0 1529696 -389.41967 -389.41967 3.9854445e-10 3.7979215e-09 2.8668904e-09 -5.4691785e-09 -389.41967 0 Loop time of 0.621419 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415709016 -389.41967484 -389.41967484 Force two-norm initial, final = 0.587322 8.72521e-12 Force max component initial, final = 0.536199 6.49712e-12 Final line search alpha, max atom move = 1 6.49712e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50658 | 0.50658 | 0.50658 | 0.0 | 81.52 Neigh | 0.028674 | 0.028674 | 0.028674 | 0.0 | 4.61 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 3.47 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.14 Other | | 0.06358 | | | 10.23 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: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529696 -389.483 -389.483 -148.1782 -40.284388 -131.13781 -273.11242 -389.483 0 1529700 -389.48405 -389.48405 -419.75284 -736.06951 -493.91394 -29.275068 -389.48405 0 1529800 -389.48507 -389.48507 7.2942251 6.7066075 14.046274 1.1297934 -389.48507 0 1529900 -389.48508 -389.48508 -0.055569592 0.91085695 0.027654924 -1.1052207 -389.48508 0 1530000 -389.48508 -389.48508 -0.017634835 -0.12273325 0.088743079 -0.018914338 -389.48508 0 1530100 -389.48508 -389.48508 -0.0002336617 -0.00030760916 -0.00019105293 -0.00020232301 -389.48508 0 1530200 -389.48508 -389.48508 -1.9487287e-06 6.5369026e-05 -8.393679e-05 1.2721578e-05 -389.48508 0 1530300 -389.48508 -389.48508 -9.2604617e-07 -1.1663343e-06 -1.1810904e-06 -4.3071378e-07 -389.48508 0 1530400 -389.48508 -389.48508 -4.8386764e-08 -6.775672e-08 -3.4338849e-08 -4.3064724e-08 -389.48508 0 1530451 -389.48508 -389.48508 -2.9494455e-09 -5.9489274e-09 -3.8983195e-09 9.9891025e-10 -389.48508 0 Loop time of 0.437133 on 1 procs for 755 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 = -389.482997641 -389.485082663 -389.485082663 Force two-norm initial, final = 0.397035 9.15166e-12 Force max component initial, final = 0.324298 7.06113e-12 Final line search alpha, max atom move = 1 7.06113e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3622 | 0.3622 | 0.3622 | 0.0 | 82.86 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 3.53 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.15 Other | | 0.04402 | | | 10.07 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: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1530451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530451 -389.52022 -389.52022 -71.718609 49.456861 -59.884706 -204.72798 -389.52022 0 1530500 -389.5208 -389.5208 4.591805 4.0809438 2.9570896 6.7373817 -389.5208 0 1530600 -389.52082 -389.52082 -0.85164537 -1.3861415 -1.3470057 0.1782111 -389.52082 0 1530700 -389.52082 -389.52082 -0.69160418 -0.55630526 -0.74207083 -0.77643646 -389.52082 0 1530800 -389.52082 -389.52082 -0.15912652 -0.19471545 0.10361864 -0.38628275 -389.52082 0 1530900 -389.52082 -389.52082 0.011637784 0.011878536 0.0094502079 0.013584608 -389.52082 0 1531000 -389.52082 -389.52082 0.00050566229 0.00062543756 0.00049650594 0.00039504337 -389.52082 0 1531100 -389.52082 -389.52082 2.1943845e-05 2.269625e-05 2.2808836e-05 2.0326447e-05 -389.52082 0 1531200 -389.52082 -389.52082 -1.7002138e-07 -2.036283e-07 -1.353372e-07 -1.7109864e-07 -389.52082 0 1531282 -389.52082 -389.52082 -5.9989713e-08 1.4610201e-08 -1.6227665e-07 -3.2302685e-08 -389.52082 0 Loop time of 0.473855 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520224019 -389.520822318 -389.520822318 Force two-norm initial, final = 0.271586 2.05447e-10 Force max component initial, final = 0.243037 1.92636e-10 Final line search alpha, max atom move = 1 1.92636e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39818 | 0.39818 | 0.39818 | 0.0 | 84.03 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 2.26 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 3.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.15 Other | | 0.04837 | | | 10.21 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: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1531282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531282 -389.52171 -389.52171 58.167819 91.906015 14.781517 67.815925 -389.52171 0 1531300 -389.52184 -389.52184 3.7659659 3.4987321 4.1038385 3.695327 -389.52184 0 1531400 -389.52185 -389.52185 0.21283767 -0.050943434 0.40292148 0.28653496 -389.52185 0 1531500 -389.52185 -389.52185 0.11834091 0.13337291 0.029011444 0.19263838 -389.52185 0 1531600 -389.52185 -389.52185 0.2703151 0.08999955 0.36602027 0.35492549 -389.52185 0 1531676 -389.52185 -389.52185 0.045141063 0.054007403 0.037927476 0.043488309 -389.52185 0 Loop time of 0.230281 on 1 procs for 394 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521709174 -389.521851839 -389.521851839 Force two-norm initial, final = 0.144197 9.76193e-05 Force max component initial, final = 0.109093 6.41073e-05 Final line search alpha, max atom move = 1 6.41073e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19619 | 0.19619 | 0.19619 | 0.0 | 85.19 Neigh | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.62 Comm | 0.0075564 | 0.0075564 | 0.0075564 | 0.0 | 3.28 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.15 Other | | 0.02471 | | | 10.73 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: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 1531676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531676 -389.49225 -389.49225 68.865166 49.996971 36.260561 120.33797 -389.49225 0 1531700 -389.49291 -389.49291 -16.905382 -32.720916 -0.49714811 -17.498082 -389.49291 0 1531800 -389.49294 -389.49294 -0.0088840283 -0.028953954 -0.011423351 0.01372522 -389.49294 0 1531900 -389.49294 -389.49294 -0.12715383 0.15128609 -0.3004414 -0.23230617 -389.49294 0 1531953 -389.49294 -389.49294 0.014601964 0.011984357 0.017214226 0.014607309 -389.49294 0 Loop time of 0.160239 on 1 procs for 277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492250107 -389.492940226 -389.492940226 Force two-norm initial, final = 0.192248 3.61061e-05 Force max component initial, final = 0.142852 2.04365e-05 Final line search alpha, max atom move = 1 2.04365e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13049 | 0.13049 | 0.13049 | 0.0 | 81.44 Neigh | 0.0080917 | 0.0080917 | 0.0080917 | 0.0 | 5.05 Comm | 0.0055351 | 0.0055351 | 0.0055351 | 0.0 | 3.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.14 Other | | 0.01584 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1531953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531953 -389.44032 -389.44032 116.49143 18.638409 71.606394 259.22949 -389.44032 0 1532000 -389.44177 -389.44177 0.35797741 0.54600721 0.52978279 -0.0018577805 -389.44177 0 1532100 -389.44181 -389.44181 -0.8178119 0.56256523 2.7852032 -5.8012041 -389.44181 0 1532200 -389.44181 -389.44181 0.42748201 0.24970583 0.68733895 0.34540124 -389.44181 0 1532300 -389.44181 -389.44181 0.0068858857 -0.07486695 0.059650024 0.035874583 -389.44181 0 1532400 -389.44181 -389.44181 9.6116706e-05 0.00015186831 0.00012154546 1.4936345e-05 -389.44181 0 1532411 -389.44181 -389.44181 0.0001001051 0.00010704771 0.00013207871 6.1188862e-05 -389.44181 0 Loop time of 0.286768 on 1 procs for 458 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440319787 -389.441806707 -389.441806707 Force two-norm initial, final = 0.352849 3.58688e-07 Force max component initial, final = 0.307758 1.56826e-07 Final line search alpha, max atom move = 1 1.56826e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22728 | 0.22728 | 0.22728 | 0.0 | 79.26 Neigh | 0.019794 | 0.019794 | 0.019794 | 0.0 | 6.90 Comm | 0.010558 | 0.010558 | 0.010558 | 0.0 | 3.68 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.14 Other | | 0.02865 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1532411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532411 -389.37481 -389.37481 150.85492 -9.3110105 95.151491 366.72427 -389.37481 0 1532500 -389.37699 -389.37699 -4.3597502 -0.75809375 -3.5671119 -8.7540451 -389.37699 0 1532600 -389.377 -389.377 0.077097045 -0.13419551 0.34792948 0.017557172 -389.377 0 1532700 -389.377 -389.377 0.19313224 -0.26946631 0.80618406 0.042678959 -389.377 0 1532800 -389.377 -389.377 0.15479796 0.58141141 -0.077660059 -0.039357475 -389.377 0 1532900 -389.377 -389.377 0.14905557 0.59821447 -0.042161555 -0.1088862 -389.377 0 1533000 -389.377 -389.377 0.020840032 0.014552661 0.021830582 0.026136852 -389.377 0 1533100 -389.377 -389.377 0.16796354 0.074752949 0.22178872 0.20734895 -389.377 0 1533200 -389.377 -389.377 -0.027822601 -0.027208937 -0.031266069 -0.024992796 -389.377 0 1533300 -389.377 -389.377 -0.0001233922 0.00045523219 -0.00033818871 -0.00048722009 -389.377 0 1533400 -389.377 -389.377 -3.3175838e-08 -2.9434193e-09 -6.5541358e-10 -9.5928682e-08 -389.377 0 1533500 -389.377 -389.377 -1.2618704e-08 -4.9451582e-07 1.2850986e-07 3.2814985e-07 -389.377 0 1533594 -389.377 -389.377 8.8980525e-09 6.0942655e-09 6.857713e-09 1.3742179e-08 -389.377 0 Loop time of 0.74113 on 1 procs for 1183 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 = -389.374810854 -389.377002152 -389.377002152 Force two-norm initial, final = 0.4823 2.06956e-11 Force max component initial, final = 0.435447 1.63157e-11 Final line search alpha, max atom move = 1 1.63157e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61141 | 0.61141 | 0.61141 | 0.0 | 82.50 Neigh | 0.025061 | 0.025061 | 0.025061 | 0.0 | 3.38 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 3.47 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.14 Other | | 0.07767 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 80 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 : 1533594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533594 -389.30541 -389.30541 147.68687 -36.617659 85.457646 394.22063 -389.30541 0 1533600 -389.30703 -389.30703 166.34868 81.891211 153.16996 263.98486 -389.30703 0 1533700 -389.30765 -389.30765 -0.71469205 -0.60787498 -2.3384937 0.80229256 -389.30765 0 1533800 -389.30766 -389.30766 -0.17664313 -0.20083869 -0.13061907 -0.19847162 -389.30766 0 1533900 -389.30766 -389.30766 -0.0010909711 0.0015764525 -7.6456228e-05 -0.0047729095 -389.30766 0 1534000 -389.30766 -389.30766 -0.0096987815 -0.0091948628 -0.011298916 -0.0086025657 -389.30766 0 1534100 -389.30766 -389.30766 -1.4201789e-06 -1.2387643e-06 -2.5344159e-06 -4.8735638e-07 -389.30766 0 1534200 -389.30766 -389.30766 -3.1464255e-07 -4.8776418e-06 3.5035536e-06 4.3016059e-07 -389.30766 0 1534231 -389.30766 -389.30766 5.105513e-08 3.6977972e-08 6.3068627e-08 5.3118791e-08 -389.30766 0 Loop time of 0.420018 on 1 procs for 637 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305412044 -389.307656058 -389.307656058 Force two-norm initial, final = 0.510875 1.37269e-10 Force max component initial, final = 0.468198 7.49213e-11 Final line search alpha, max atom move = 1 7.49213e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33904 | 0.33904 | 0.33904 | 0.0 | 80.72 Neigh | 0.021673 | 0.021673 | 0.021673 | 0.0 | 5.16 Comm | 0.014664 | 0.014664 | 0.014664 | 0.0 | 3.49 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.16 Other | | 0.04385 | | | 10.44 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: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 56 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 : 1534231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534231 -389.37022 -389.37022 -87.283006 -12.192443 37.140589 -286.79717 -389.37022 0 1534300 -389.37161 -389.37161 -1.8235859 -1.9135092 -3.0939645 -0.46328395 -389.37161 0 1534400 -389.37163 -389.37163 0.15945689 -0.23998893 3.1971904 -2.4788308 -389.37163 0 1534500 -389.37163 -389.37163 0.23964943 0.35265324 0.15325575 0.2130393 -389.37163 0 1534600 -389.37163 -389.37163 0.0031834137 -0.024581004 0.032629283 0.0015019614 -389.37163 0 1534700 -389.37163 -389.37163 0.00016436669 0.0019274377 -0.00014377966 -0.0012905579 -389.37163 0 1534800 -389.37163 -389.37163 0.0002177548 0.00018929939 0.00025344996 0.00021051506 -389.37163 0 1534900 -389.37163 -389.37163 4.6395718e-07 1.2060416e-06 -5.8631669e-07 7.7214661e-07 -389.37163 0 1535000 -389.37163 -389.37163 3.2217098e-07 3.2185392e-07 3.4491637e-07 2.9974264e-07 -389.37163 0 1535098 -389.37163 -389.37163 9.3461099e-09 5.6289944e-09 -1.1133738e-08 3.3543073e-08 -389.37163 0 Loop time of 0.525827 on 1 procs for 867 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 = -389.370215711 -389.371627372 -389.371627372 Force two-norm initial, final = 0.36708 4.44882e-11 Force max component initial, final = 0.340692 3.98529e-11 Final line search alpha, max atom move = 1 3.98529e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43111 | 0.43111 | 0.43111 | 0.0 | 81.99 Neigh | 0.019213 | 0.019213 | 0.019213 | 0.0 | 3.65 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 3.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.17 Other | | 0.05539 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535098 -389.3092 -389.3092 80.01292 -103.04866 48.756795 294.33063 -389.3092 0 1535100 -389.3093 -389.3093 -10.871952 31.457503 -0.57404271 -63.499317 -389.3093 0 1535200 -389.31044 -389.31044 -0.86296048 -0.79092649 2.2501386 -4.0480935 -389.31044 0 1535300 -389.31045 -389.31045 -0.2669921 -0.16416167 -0.30451613 -0.3322985 -389.31045 0 1535400 -389.31045 -389.31045 -0.18502555 -0.11338158 -0.065374038 -0.37632102 -389.31045 0 1535500 -389.31045 -389.31045 -0.0001373098 -0.0002748777 -0.0076168724 0.0074798207 -389.31045 0 1535600 -389.31045 -389.31045 -0.00051281379 -0.00032820497 -0.0035290904 0.002318854 -389.31045 0 1535684 -389.31045 -389.31045 -0.00013838783 -0.00025959666 -0.00015603396 4.6712861e-07 -389.31045 0 Loop time of 0.370499 on 1 procs for 586 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 = -389.309195584 -389.310448593 -389.310448593 Force two-norm initial, final = 0.395678 7.49257e-07 Force max component initial, final = 0.349586 3.08417e-07 Final line search alpha, max atom move = 1 3.08417e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29668 | 0.29668 | 0.29668 | 0.0 | 80.08 Neigh | 0.022289 | 0.022289 | 0.022289 | 0.0 | 6.02 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 3.62 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.15 Other | | 0.03746 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 74 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 : 1535684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535684 -389.25497 -389.25497 81.120742 -70.847474 47.438969 266.77073 -389.25497 0 1535700 -389.25576 -389.25576 68.971577 81.442968 132.33764 -6.8658794 -389.25576 0 1535800 -389.25592 -389.25592 -6.5241156 -7.881288 -10.7957 -0.89535883 -389.25592 0 1535900 -389.25592 -389.25592 -0.12257772 -0.19132271 0.059287721 -0.23569816 -389.25592 0 1536000 -389.25592 -389.25592 -0.07888012 -0.01094805 -0.030324083 -0.19536823 -389.25592 0 1536100 -389.25592 -389.25592 0.11329244 0.10262107 0.10172683 0.13552941 -389.25592 0 1536200 -389.25592 -389.25592 0.0036453376 -0.001469977 0.0076078435 0.0047981464 -389.25592 0 1536222 -389.25592 -389.25592 0.00077808977 0.0004997085 -0.00053177551 0.0023663363 -389.25592 0 Loop time of 0.362467 on 1 procs for 538 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 = -389.254967257 -389.255920057 -389.255920057 Force two-norm initial, final = 0.35 7.69312e-06 Force max component initial, final = 0.316894 2.81059e-06 Final line search alpha, max atom move = 1 2.81059e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28665 | 0.28665 | 0.28665 | 0.0 | 79.08 Neigh | 0.024336 | 0.024336 | 0.024336 | 0.0 | 6.71 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 3.59 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.15 Other | | 0.03786 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536222 -389.21178 -389.21178 122.56674 52.53071 46.48052 268.689 -389.21178 0 1536300 -389.21263 -389.21263 -4.461805 -5.8155306 -4.4349734 -3.1349109 -389.21263 0 1536400 -389.21264 -389.21264 0.77902806 1.4267025 1.4993582 -0.58897644 -389.21264 0 1536500 -389.21264 -389.21264 0.13997484 0.084385626 0.34839117 -0.012852263 -389.21264 0 1536600 -389.21264 -389.21264 -0.65533949 -0.53114325 -0.62850404 -0.80637118 -389.21264 0 1536700 -389.21264 -389.21264 0.00052140498 -0.0020944785 0.0032927275 0.00036596595 -389.21264 0 1536800 -389.21264 -389.21264 0.00019420596 0.00023281582 0.00016120578 0.00018859626 -389.21264 0 1536900 -389.21264 -389.21264 2.5478334e-05 2.8632576e-05 2.3104028e-05 2.4698397e-05 -389.21264 0 1537000 -389.21264 -389.21264 9.068937e-09 5.9020867e-08 4.2350606e-09 -3.6049117e-08 -389.21264 0 1537100 -389.21264 -389.21264 2.1169031e-08 1.5727936e-08 2.8700124e-08 1.9079034e-08 -389.21264 0 1537111 -389.21264 -389.21264 -3.7501177e-09 -6.6371548e-09 2.1411978e-09 -6.7543961e-09 -389.21264 0 Loop time of 0.580806 on 1 procs for 889 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 = -389.211776187 -389.212639894 -389.212639894 Force two-norm initial, final = 0.344892 2.26909e-11 Force max component initial, final = 0.319216 8.02421e-12 Final line search alpha, max atom move = 1 8.02421e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4821 | 0.4821 | 0.4821 | 0.0 | 83.01 Neigh | 0.013462 | 0.013462 | 0.013462 | 0.0 | 2.32 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 3.45 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.16 Other | | 0.06414 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537111 -389.18015 -389.18015 59.590655 -28.742593 8.9507634 198.56379 -389.18015 0 1537200 -389.18057 -389.18057 0.093217339 0.54680904 -0.48024447 0.21308744 -389.18057 0 1537300 -389.18058 -389.18058 0.28843008 -0.06636665 0.84931759 0.082339314 -389.18058 0 1537400 -389.18058 -389.18058 0.051924933 0.028049383 0.096223355 0.03150206 -389.18058 0 1537500 -389.18058 -389.18058 -0.0024461517 -0.0020022614 -0.005749227 0.00041303347 -389.18058 0 1537560 -389.18058 -389.18058 0.00080332675 0.0071524901 0.00048311983 -0.0052256296 -389.18058 0 Loop time of 0.324731 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 = -389.180147292 -389.180577324 -389.180577324 Force two-norm initial, final = 0.248561 1.06079e-05 Force max component initial, final = 0.235947 8.50013e-06 Final line search alpha, max atom move = 1 8.50013e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2567 | 0.2567 | 0.2567 | 0.0 | 79.05 Neigh | 0.020776 | 0.020776 | 0.020776 | 0.0 | 6.40 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 3.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.14 Other | | 0.03468 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 54 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 : 1537560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537560 -389.15829 -389.15829 111.59676 121.93374 14.218358 198.6382 -389.15829 0 1537600 -389.15864 -389.15864 11.729572 44.234992 30.522749 -39.569026 -389.15864 0 1537700 -389.15866 -389.15866 0.99164139 0.069149203 1.7878743 1.1179007 -389.15866 0 1537800 -389.15867 -389.15867 -0.63408825 -0.45586195 -0.99190525 -0.45449756 -389.15867 0 1537900 -389.15867 -389.15867 -0.089488391 0.076094316 -0.065639383 -0.2789201 -389.15867 0 1538000 -389.15867 -389.15867 0.0031122569 0.017888347 -0.0032845448 -0.0052670313 -389.15867 0 1538100 -389.15867 -389.15867 0.00082491414 0.0012008285 0.002391895 -0.001117981 -389.15867 0 1538200 -389.15867 -389.15867 0.00038880187 0.00056839635 0.00040955437 0.00018845488 -389.15867 0 1538300 -389.15867 -389.15867 8.1847103e-08 2.5892793e-07 2.6928025e-07 -2.8266687e-07 -389.15867 0 1538400 -389.15867 -389.15867 1.5783971e-07 1.4019366e-07 6.3274254e-08 2.7005121e-07 -389.15867 0 1538500 -389.15867 -389.15867 -2.2483863e-09 -3.0440509e-09 -9.5415542e-09 5.8404463e-09 -389.15867 0 1538571 -389.15867 -389.15867 -2.1993404e-09 1.7577028e-10 -2.8572657e-09 -3.9165257e-09 -389.15867 0 Loop time of 0.690861 on 1 procs for 1011 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 = -389.158294937 -389.158665708 -389.158665708 Force two-norm initial, final = 0.28359 6.50774e-12 Force max component initial, final = 0.236057 4.65434e-12 Final line search alpha, max atom move = 1 4.65434e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57057 | 0.57057 | 0.57057 | 0.0 | 82.59 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.35 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 3.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.14 Other | | 0.07905 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 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 : 1538571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538571 -389.14773 -389.14773 78.2763 74.51227 8.4493366 151.86729 -389.14773 0 1538600 -389.14786 -389.14786 -6.9792559 -5.4758219 -14.79335 -0.66859527 -389.14786 0 1538700 -389.14788 -389.14788 0.75711187 1.235485 1.1813644 -0.14551381 -389.14788 0 1538766 -389.14788 -389.14788 0.081938655 0.10288209 0.076719393 0.066214483 -389.14788 0 Loop time of 0.133092 on 1 procs for 195 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147731036 -389.1478822 -389.1478822 Force two-norm initial, final = 0.203346 0.000221729 Force max component initial, final = 0.180504 0.000122288 Final line search alpha, max atom move = 1 0.000122288 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10215 | 0.10215 | 0.10215 | 0.0 | 76.75 Neigh | 0.012568 | 0.012568 | 0.012568 | 0.0 | 9.44 Comm | 0.0049009 | 0.0049009 | 0.0049009 | 0.0 | 3.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.14 Other | | 0.01325 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 38 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 : 1538766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538766 -389.14475 -389.14475 -17.124053 -106.31502 -20.864972 75.807832 -389.14475 0 1538800 -389.1448 -389.1448 0.22673297 4.7115874 -1.7863522 -2.2450363 -389.1448 0 1538900 -389.14481 -389.14481 0.54157978 0.70281658 0.50596125 0.41596152 -389.14481 0 1539000 -389.14481 -389.14481 0.66212797 0.9557851 0.52806272 0.5025361 -389.14481 0 1539100 -389.14481 -389.14481 0.44515169 0.35281152 -0.075268935 1.0579125 -389.14481 0 1539200 -389.14481 -389.14481 0.054252569 0.026460283 0.1032609 0.033036526 -389.14481 0 1539300 -389.14481 -389.14481 0.084888697 0.011655286 0.17668758 0.066323222 -389.14481 0 1539400 -389.14481 -389.14481 0.14672343 0.082286777 0.25348124 0.10440226 -389.14481 0 1539500 -389.14481 -389.14481 0.011269369 0.015598804 0.011152599 0.0070567046 -389.14481 0 1539600 -389.14481 -389.14481 0.00134538 -0.00034220039 0.0024047118 0.0019736286 -389.14481 0 1539700 -389.14481 -389.14481 1.5593393e-05 1.5525178e-05 2.0082955e-05 1.1172046e-05 -389.14481 0 1539800 -389.14481 -389.14481 8.9533108e-07 1.0899675e-06 -2.9418694e-07 1.8902127e-06 -389.14481 0 1539900 -389.14481 -389.14481 9.3305693e-09 1.4995039e-08 2.1588839e-08 -8.5921704e-09 -389.14481 0 1539925 -389.14481 -389.14481 -8.8999925e-09 -9.8829874e-09 -1.2286484e-08 -4.5305057e-09 -389.14481 0 Loop time of 0.699559 on 1 procs for 1159 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144752481 -389.144806908 -389.144806908 Force two-norm initial, final = 0.158377 2.06945e-11 Force max component initial, final = 0.126376 1.46049e-11 Final line search alpha, max atom move = 1 1.46049e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5937 | 0.5937 | 0.5937 | 0.0 | 84.87 Neigh | 0.0057352 | 0.0057352 | 0.0057352 | 0.0 | 0.82 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 3.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.15 Other | | 0.07573 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1539925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539925 -389.15323 -389.15323 -13.212154 -83.437017 -12.345821 56.146375 -389.15323 0 1540000 -389.15333 -389.15333 -1.0954804 -0.44084822 -1.7962142 -1.0493789 -389.15333 0 1540100 -389.15333 -389.15333 -0.0057525888 0.042830844 -0.061847509 0.0017588981 -389.15333 0 1540200 -389.15333 -389.15333 -0.042899441 -0.039714592 -0.044248548 -0.044735183 -389.15333 0 1540206 -389.15333 -389.15333 -0.019012566 -0.019177524 -0.019756829 -0.018103347 -389.15333 0 Loop time of 0.181723 on 1 procs for 281 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 = -389.153226177 -389.153329936 -389.153329936 Force two-norm initial, final = 0.126864 4.47493e-05 Force max component initial, final = 0.0991803 2.34843e-05 Final line search alpha, max atom move = 1 2.34843e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14795 | 0.14795 | 0.14795 | 0.0 | 81.41 Neigh | 0.0081899 | 0.0081899 | 0.0081899 | 0.0 | 4.51 Comm | 0.0063729 | 0.0063729 | 0.0063729 | 0.0 | 3.51 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.14 Other | | 0.0189 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1540206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540206 -389.17191 -389.17191 30.089515 33.254567 -7.2621258 64.276105 -389.17191 0 1540300 -389.17205 -389.17205 -0.75477319 -0.57704815 -0.79159964 -0.89567178 -389.17205 0 1540400 -389.17205 -389.17205 -0.0018361774 -0.026817721 -0.011220396 0.032529585 -389.17205 0 1540500 -389.17205 -389.17205 -0.037677485 -0.022867017 -0.011921034 -0.078244404 -389.17205 0 1540600 -389.17205 -389.17205 0.004039817 -0.027227078 0.023138613 0.016207916 -389.17205 0 1540700 -389.17205 -389.17205 3.3626388e-05 3.4628711e-05 3.287676e-05 3.3373695e-05 -389.17205 0 1540800 -389.17205 -389.17205 8.317126e-08 3.9939881e-06 4.2729518e-07 -4.1717695e-06 -389.17205 0 1540900 -389.17205 -389.17205 -4.3838433e-08 -7.2386932e-08 -1.9656991e-08 -3.9471378e-08 -389.17205 0 1540965 -389.17205 -389.17205 5.3887863e-09 -5.0822883e-09 7.8436803e-09 1.3404967e-08 -389.17205 0 Loop time of 0.463952 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171906711 -389.172052257 -389.172052257 Force two-norm initial, final = 0.0995061 2.22042e-11 Force max component initial, final = 0.0764033 1.59334e-11 Final line search alpha, max atom move = 1 1.59334e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39137 | 0.39137 | 0.39137 | 0.0 | 84.36 Neigh | 0.0061648 | 0.0061648 | 0.0061648 | 0.0 | 1.33 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.43 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.16 Other | | 0.04966 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1540965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540965 -389.20271 -389.20271 -0.42997257 -14.268488 -27.87376 40.852331 -389.20271 0 1541000 -389.20298 -389.20298 1.0413163 1.0803218 1.0774001 0.96622691 -389.20298 0 1541100 -389.20298 -389.20298 0.36855432 0.46795195 0.47083962 0.16687139 -389.20298 0 1541200 -389.20298 -389.20298 0.0042396615 -0.033803498 0.037938562 0.0085839209 -389.20298 0 1541300 -389.20298 -389.20298 0.00016178709 0.00021328035 -0.00036283856 0.00063491947 -389.20298 0 1541400 -389.20298 -389.20298 -4.977405e-05 -3.5803896e-05 -4.0235783e-05 -7.3282471e-05 -389.20298 0 1541440 -389.20298 -389.20298 -1.163253e-06 -2.9438912e-06 1.1016383e-05 -1.1562251e-05 -389.20298 0 Loop time of 0.291019 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 = -389.202714551 -389.202978432 -389.202978432 Force two-norm initial, final = 0.0910412 1.94017e-08 Force max component initial, final = 0.048562 1.37431e-08 Final line search alpha, max atom move = 1 1.37431e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24572 | 0.24572 | 0.24572 | 0.0 | 84.44 Neigh | 0.0040646 | 0.0040646 | 0.0040646 | 0.0 | 1.40 Comm | 0.0096698 | 0.0096698 | 0.0096698 | 0.0 | 3.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.14 Other | | 0.03106 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1541440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541440 -389.24465 -389.24465 -6.7426185 51.618394 -33.057955 -38.788295 -389.24465 0 1541500 -389.24504 -389.24504 0.10671229 0.4849064 -0.38600044 0.22123092 -389.24504 0 1541568 -389.24504 -389.24504 0.030061443 0.031099666 0.029565663 0.029519 -389.24504 0 Loop time of 0.08549 on 1 procs for 128 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 = -389.244652049 -389.245036725 -389.245036725 Force two-norm initial, final = 0.11703 7.23497e-05 Force max component initial, final = 0.0613596 3.69666e-05 Final line search alpha, max atom move = 1 3.69666e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067965 | 0.067965 | 0.067965 | 0.0 | 79.50 Neigh | 0.0056832 | 0.0056832 | 0.0056832 | 0.0 | 6.65 Comm | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 3.59 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.15 Other | | 0.008626 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1541568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541568 -389.29104 -389.29104 -65.665799 38.54068 -52.554643 -182.98344 -389.29104 0 1541600 -389.29179 -389.29179 -1.8602151 -3.408474 0.07529369 -2.2474649 -389.29179 0 1541700 -389.29182 -389.29182 -0.31596719 -1.9628596 -3.2385085 4.2534665 -389.29182 0 1541800 -389.29182 -389.29182 1.98758 1.5444016 2.4904171 1.9279213 -389.29182 0 1541900 -389.29182 -389.29182 0.24049578 0.20985407 -0.27545447 0.78708773 -389.29182 0 1542000 -389.29182 -389.29182 -0.0024524271 0.019470931 -0.00980894 -0.017019272 -389.29182 0 1542100 -389.29182 -389.29182 -7.6617758e-06 5.6771967e-05 -6.3464396e-05 -1.6292898e-05 -389.29182 0 1542200 -389.29182 -389.29182 -3.6599084e-06 -2.9561904e-06 -4.3919009e-06 -3.6316338e-06 -389.29182 0 1542300 -389.29182 -389.29182 2.7280326e-07 -1.4199795e-08 -5.3540338e-07 1.368013e-06 -389.29182 0 1542303 -389.29182 -389.29182 -3.8924206e-07 -6.8231057e-07 2.0699388e-07 -6.9240949e-07 -389.29182 0 Loop time of 0.471061 on 1 procs for 735 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 = -389.291043918 -389.291820621 -389.291820621 Force two-norm initial, final = 0.250878 1.18432e-09 Force max component initial, final = 0.217512 8.23119e-10 Final line search alpha, max atom move = 1 8.23119e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3895 | 0.3895 | 0.3895 | 0.0 | 82.69 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 2.92 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 3.42 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.14 Other | | 0.05089 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1542303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542303 -389.33731 -389.33731 -160.29482 -50.150973 -69.253195 -361.48028 -389.33731 0 1542400 -389.33915 -389.33915 4.9202685 4.3280059 6.0916457 4.341154 -389.33915 0 1542500 -389.33918 -389.33918 0.44186183 1.911529 -1.3768151 0.79087159 -389.33918 0 1542600 -389.33918 -389.33918 0.0098348264 0.02935087 -0.001383076 0.0015366848 -389.33918 0 1542649 -389.33918 -389.33918 -0.0056951326 -0.003768933 -0.0066416113 -0.0066748534 -389.33918 0 Loop time of 0.258477 on 1 procs for 346 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 = -389.337306533 -389.339183163 -389.339183163 Force two-norm initial, final = 0.457916 2.04448e-05 Force max component initial, final = 0.429648 7.93471e-06 Final line search alpha, max atom move = 1 7.93471e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18567 | 0.18567 | 0.18567 | 0.0 | 71.83 Neigh | 0.037885 | 0.037885 | 0.037885 | 0.0 | 14.66 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.96 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.13 Other | | 0.02432 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542649 -389.38314 -389.38314 -173.01251 -66.163814 -72.537378 -380.33635 -389.38314 0 1542700 -389.38494 -389.38494 -8.64041 -3.6314663 -4.6146723 -17.675091 -389.38494 0 1542800 -389.38502 -389.38502 2.1486246 0.85482015 1.7836029 3.8074508 -389.38502 0 1542900 -389.38502 -389.38502 0.14593239 0.2214423 0.23604648 -0.0196916 -389.38502 0 1543000 -389.38502 -389.38502 0.52767753 0.51130846 0.58250663 0.48921749 -389.38502 0 1543064 -389.38502 -389.38502 -0.0040362594 -0.0092459437 -0.0023221027 -0.00054073175 -389.38502 0 Loop time of 0.29687 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383139686 -389.385024752 -389.385024752 Force two-norm initial, final = 0.482264 2.16251e-05 Force max component initial, final = 0.451927 1.09824e-05 Final line search alpha, max atom move = 1 1.09824e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22703 | 0.22703 | 0.22703 | 0.0 | 76.47 Neigh | 0.02796 | 0.02796 | 0.02796 | 0.0 | 9.42 Comm | 0.01143 | 0.01143 | 0.01143 | 0.0 | 3.85 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.13 Other | | 0.02997 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1543064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543064 -389.41934 -389.41934 -113.09985 -50.502045 -62.528219 -226.26929 -389.41934 0 1543100 -389.42016 -389.42016 -0.36709779 -2.3938403 -3.3109972 4.6035442 -389.42016 0 1543200 -389.42023 -389.42023 0.67764037 1.249173 -0.62028878 1.4040369 -389.42023 0 1543300 -389.42023 -389.42023 0.010633548 0.015082825 0.0017664623 0.015051357 -389.42023 0 1543400 -389.42023 -389.42023 0.0003364711 -0.0066755777 0.0050565081 0.002628483 -389.42023 0 1543500 -389.42023 -389.42023 -0.00023111531 -0.00053284545 0.00020574118 -0.00036624166 -389.42023 0 1543521 -389.42023 -389.42023 -1.6751752e-06 -1.1990775e-06 1.957847e-05 -2.3404918e-05 -389.42023 0 Loop time of 0.300601 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 = -389.419336874 -389.420230216 -389.420230216 Force two-norm initial, final = 0.299543 1.19462e-07 Force max component initial, final = 0.268782 2.78041e-08 Final line search alpha, max atom move = 1 2.78041e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24064 | 0.24064 | 0.24064 | 0.0 | 80.05 Neigh | 0.017775 | 0.017775 | 0.017775 | 0.0 | 5.91 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 3.59 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.15 Other | | 0.03086 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1543521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543521 -389.43633 -389.43633 -34.882169 -37.816853 -25.814121 -41.015533 -389.43633 0 1543600 -389.43647 -389.43647 -0.26398203 0.51314983 -1.4637147 0.15861882 -389.43647 0 1543700 -389.43647 -389.43647 0.22980416 0.86348526 -0.70638245 0.53230967 -389.43647 0 1543800 -389.43647 -389.43647 0.00039586453 -7.6460475e-05 0.0019373711 -0.000673317 -389.43647 0 1543874 -389.43647 -389.43647 -7.5904322e-07 -1.3343227e-05 3.8111574e-05 -2.7045477e-05 -389.43647 0 Loop time of 0.216259 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436326297 -389.436469925 -389.436469925 Force two-norm initial, final = 0.083888 1.59547e-07 Force max component initial, final = 0.0487129 4.52607e-08 Final line search alpha, max atom move = 1 4.52607e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17893 | 0.17893 | 0.17893 | 0.0 | 82.74 Neigh | 0.0078592 | 0.0078592 | 0.0078592 | 0.0 | 3.63 Comm | 0.007364 | 0.007364 | 0.007364 | 0.0 | 3.41 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.14 Other | | 0.02176 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 1543874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543874 -389.43057 -389.43057 -63.61471 -82.803597 -16.891829 -91.148705 -389.43057 0 1543900 -389.4306 -389.4306 -6.4052609 -6.2107638 -7.9835609 -5.0214579 -389.4306 0 1544000 -389.43061 -389.43061 0.95582623 1.1478213 2.3738521 -0.65419473 -389.43061 0 1544100 -389.43061 -389.43061 1.0311252 0.81799463 0.71703299 1.5583481 -389.43061 0 1544200 -389.43061 -389.43061 0.84069472 1.5803088 0.47881722 0.46295818 -389.43061 0 1544300 -389.43061 -389.43061 0.038767471 0.04671214 0.034487861 0.035102412 -389.43061 0 1544400 -389.43061 -389.43061 0.0084688599 -0.00097453606 0.013800704 0.012580412 -389.43061 0 1544500 -389.43061 -389.43061 0.0031037655 0.0027237241 0.0049896428 0.0015979296 -389.43061 0 1544600 -389.43061 -389.43061 1.2120458e-05 -9.0926619e-05 1.6624673e-05 0.00011066332 -389.43061 0 1544679 -389.43061 -389.43061 -2.3591608e-06 2.1795494e-05 2.1999378e-05 -5.0872354e-05 -389.43061 0 Loop time of 0.504075 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430565937 -389.430613107 -389.430613107 Force two-norm initial, final = 0.148024 7.1069e-08 Force max component initial, final = 0.108246 6.0414e-08 Final line search alpha, max atom move = 1 6.0414e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42572 | 0.42572 | 0.42572 | 0.0 | 84.46 Neigh | 0.0071023 | 0.0071023 | 0.0071023 | 0.0 | 1.41 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.32 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.15 Other | | 0.05365 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1544679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544679 -389.39638 -389.39638 -0.99503139 -36.500713 24.430201 9.0854176 -389.39638 0 1544700 -389.39683 -389.39683 -0.3424315 -0.38714438 -0.1295763 -0.51057382 -389.39683 0 1544800 -389.39683 -389.39683 -0.004733604 -0.0014056003 -0.0059038419 -0.0068913698 -389.39683 0 1544900 -389.39683 -389.39683 -3.0391699e-05 -9.6562193e-06 -5.4882297e-05 -2.663658e-05 -389.39683 0 1545000 -389.39683 -389.39683 -3.570425e-07 -2.7347683e-06 7.5626295e-07 9.0737785e-07 -389.39683 0 1545100 -389.39683 -389.39683 1.6542184e-08 2.1120998e-07 -8.0538898e-08 -8.1044529e-08 -389.39683 0 1545120 -389.39683 -389.39683 6.1923994e-08 5.950662e-08 5.3139653e-08 7.3125709e-08 -389.39683 0 Loop time of 0.269594 on 1 procs for 441 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396375605 -389.396834264 -389.396834264 Force two-norm initial, final = 0.104794 2.49337e-10 Force max component initial, final = 0.0433437 8.68357e-11 Final line search alpha, max atom move = 1 8.68357e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22676 | 0.22676 | 0.22676 | 0.0 | 84.11 Neigh | 0.0050111 | 0.0050111 | 0.0050111 | 0.0 | 1.86 Comm | 0.0090566 | 0.0090566 | 0.0090566 | 0.0 | 3.36 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.15 Other | | 0.02828 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1545120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545120 -389.33176 -389.33176 187.17947 126.99912 86.99268 347.54662 -389.33176 0 1545200 -389.33436 -389.33436 9.6433424 8.4407428 12.447317 8.0419675 -389.33436 0 1545300 -389.3344 -389.3344 4.9555514 7.0918423 2.7360324 5.0387796 -389.3344 0 1545400 -389.3344 -389.3344 0.099234562 0.2530074 -0.0034318337 0.048128121 -389.3344 0 1545500 -389.3344 -389.3344 0.0015230549 0.0015827373 0.0015894406 0.0013969869 -389.3344 0 1545600 -389.3344 -389.3344 -5.9960757e-06 -1.1671521e-05 -4.7114834e-06 -1.6052229e-06 -389.3344 0 1545700 -389.3344 -389.3344 4.1121373e-09 1.6819721e-08 3.0105891e-09 -7.4938979e-09 -389.3344 0 1545767 -389.3344 -389.3344 -1.9090542e-09 -3.1834946e-09 1.1758763e-10 -2.6612555e-09 -389.3344 0 Loop time of 0.450157 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 = -389.331756609 -389.334396913 -389.334396913 Force two-norm initial, final = 0.49387 7.68948e-12 Force max component initial, final = 0.412702 3.78145e-12 Final line search alpha, max atom move = 1 3.78145e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36201 | 0.36201 | 0.36201 | 0.0 | 80.42 Neigh | 0.024539 | 0.024539 | 0.024539 | 0.0 | 5.45 Comm | 0.015983 | 0.015983 | 0.015983 | 0.0 | 3.55 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.14 Other | | 0.0469 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1545767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545767 -389.24409 -389.24409 257.30968 141.21003 67.892969 562.82604 -389.24409 0 1545800 -389.24874 -389.24874 -53.296737 -77.29144 -46.304323 -36.294447 -389.24874 0 1545900 -389.24894 -389.24894 0.84350422 -0.38498638 -2.1823268 5.0978258 -389.24894 0 1546000 -389.24895 -389.24895 -0.0038313239 -0.23316836 0.17237659 0.049297801 -389.24895 0 1546100 -389.24895 -389.24895 0.018398553 -0.0033112336 0.023085508 0.035421385 -389.24895 0 1546200 -389.24895 -389.24895 -0.0044836403 -0.0050441161 -0.0041311817 -0.0042756232 -389.24895 0 1546300 -389.24895 -389.24895 -0.00023862176 -0.00027563772 -0.00022855969 -0.00021166787 -389.24895 0 1546400 -389.24895 -389.24895 2.4705729e-08 -7.9346426e-08 6.1139091e-08 9.2324521e-08 -389.24895 0 1546499 -389.24895 -389.24895 -1.729244e-09 -7.1558589e-11 -2.7699417e-09 -2.3462317e-09 -389.24895 0 Loop time of 0.493562 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244088402 -389.248949439 -389.248949439 Force two-norm initial, final = 0.743615 7.8094e-12 Force max component initial, final = 0.668503 3.2909e-12 Final line search alpha, max atom move = 1 3.2909e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39593 | 0.39593 | 0.39593 | 0.0 | 80.22 Neigh | 0.028684 | 0.028684 | 0.028684 | 0.0 | 5.81 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.50 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.13 Other | | 0.05088 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1546499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546499 -389.13806 -389.13806 317.72775 141.53512 83.835881 727.81223 -389.13806 0 1546500 -389.13832 -389.13832 -242.16827 -337.30056 -352.30788 -36.896372 -389.13832 0 1546600 -389.14514 -389.14514 8.7461479 11.81899 -7.0666688 21.486123 -389.14514 0 1546700 -389.14522 -389.14522 1.3850556 2.00405 -0.21422473 2.3653416 -389.14522 0 1546800 -389.14522 -389.14522 0.065540196 0.45485425 -0.25806901 -0.00016465312 -389.14522 0 1546900 -389.14522 -389.14522 -0.0070803871 0.57021321 -0.28304642 -0.30840795 -389.14522 0 1547000 -389.14522 -389.14522 0.0079064042 -0.0626651 0.11520249 -0.028818174 -389.14522 0 1547100 -389.14522 -389.14522 0.001057871 0.0015537995 0.00046258111 0.0011572323 -389.14522 0 1547200 -389.14522 -389.14522 9.8431763e-10 -1.015218e-06 -1.5765171e-07 1.1758227e-06 -389.14522 0 1547253 -389.14522 -389.14522 1.4051943e-07 3.4158331e-07 -1.0671934e-07 1.8669431e-07 -389.14522 0 Loop time of 0.566087 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138058875 -389.145221202 -389.145221202 Force two-norm initial, final = 0.940597 6.40155e-10 Force max component initial, final = 0.864749 4.06116e-10 Final line search alpha, max atom move = 1 4.06116e-10 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42639 | 0.42639 | 0.42639 | 0.0 | 75.32 Neigh | 0.059907 | 0.059907 | 0.059907 | 0.0 | 10.58 Comm | 0.02178 | 0.02178 | 0.02178 | 0.0 | 3.85 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.12 Other | | 0.05717 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 160 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547253 -389.02334 -389.02334 389.77093 181.34279 142.81712 845.15287 -389.02334 0 1547300 -389.03228 -389.03228 -62.749366 -22.908574 -116.80969 -48.529839 -389.03228 0 1547400 -389.03273 -389.03273 -5.9175624 -10.72568 -1.4941975 -5.5328093 -389.03273 0 1547500 -389.03275 -389.03275 -9.9238807 -20.894513 -11.708718 2.831589 -389.03275 0 1547600 -389.03275 -389.03275 -0.55598149 -0.35905398 -1.2794787 -0.029411803 -389.03275 0 1547700 -389.03275 -389.03275 -0.0083665942 -0.019529088 -0.0065799227 0.0010092278 -389.03275 0 1547800 -389.03275 -389.03275 -0.0059293351 -0.0078437699 0.0022909077 -0.012235143 -389.03275 0 1547900 -389.03275 -389.03275 -7.522211e-06 3.0019169e-06 -9.6737123e-06 -1.5894838e-05 -389.03275 0 1548000 -389.03275 -389.03275 -2.800719e-06 -2.2985103e-06 1.3819547e-06 -7.4856012e-06 -389.03275 0 1548100 -389.03275 -389.03275 1.0588142e-09 2.7817655e-09 5.1666488e-10 -1.2198789e-10 -389.03275 0 1548136 -389.03275 -389.03275 3.2173122e-09 2.1929293e-09 -2.6291421e-09 1.0088149e-08 -389.03275 0 Loop time of 0.606923 on 1 procs for 883 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023342683 -389.032752047 -389.032752047 Force two-norm initial, final = 1.09538 1.39992e-11 Force max component initial, final = 1.00462 1.19907e-11 Final line search alpha, max atom move = 1 1.19907e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47644 | 0.47644 | 0.47644 | 0.0 | 78.50 Neigh | 0.045794 | 0.045794 | 0.045794 | 0.0 | 7.55 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 3.62 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.16 Other | | 0.06161 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 132 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 : 1548136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548136 -388.91297 -388.91297 441.39151 267.01433 150.27349 906.8867 -388.91297 0 1548200 -388.92403 -388.92403 -7.326832 -5.4222437 -12.139361 -4.4188914 -388.92403 0 1548300 -388.9246 -388.9246 -2.2899214 0.31132396 -2.6705168 -4.5105714 -388.9246 0 1548400 -388.9246 -388.9246 -2.2223187 -0.7428233 -2.762847 -3.1612859 -388.9246 0 1548500 -388.92461 -388.92461 4.7752217 5.8396672 3.9727554 4.5132424 -388.92461 0 1548600 -388.92461 -388.92461 0.63057202 0.92540849 -0.12904866 1.0953562 -388.92461 0 1548700 -388.92461 -388.92461 -0.052342155 -0.033725763 -0.0324932 -0.090807503 -388.92461 0 1548790 -388.92461 -388.92461 -0.0063784842 -0.0062383478 -0.0068244295 -0.0060726753 -388.92461 0 Loop time of 0.447709 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912972551 -388.924607775 -388.924607775 Force two-norm initial, final = 1.18831 1.6344e-05 Force max component initial, final = 1.0787 8.12452e-06 Final line search alpha, max atom move = 1 8.12452e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34548 | 0.34548 | 0.34548 | 0.0 | 77.17 Neigh | 0.039978 | 0.039978 | 0.039978 | 0.0 | 8.93 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.70 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.14 Other | | 0.04498 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 118 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 : 1548790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548790 -388.82142 -388.82142 465.61908 395.7549 167.02229 834.08004 -388.82142 0 1548800 -388.82908 -388.82908 330.46426 272.06188 575.79004 143.54087 -388.82908 0 1548900 -388.83139 -388.83139 -1.1732164 -0.8684435 -1.50983 -1.1413758 -388.83139 0 1549000 -388.83149 -388.83149 -0.28170854 -0.24413643 -0.57938334 -0.021605852 -388.83149 0 1549100 -388.83149 -388.83149 0.12637129 0.28126676 -0.11258214 0.21042926 -388.83149 0 1549200 -388.83149 -388.83149 0.0031358167 -0.069379588 0.039364906 0.039422132 -388.83149 0 1549300 -388.83149 -388.83149 0.013631132 0.014424374 0.012374255 0.014094768 -388.83149 0 1549400 -388.83149 -388.83149 -4.1662722e-06 2.210061e-05 1.6420286e-05 -5.1019713e-05 -388.83149 0 1549500 -388.83149 -388.83149 5.0699316e-07 6.8516e-07 1.3119022e-06 -4.7608276e-07 -388.83149 0 1549600 -388.83149 -388.83149 8.2230011e-10 -8.5662671e-09 1.3745406e-08 -2.712239e-09 -388.83149 0 1549602 -388.83149 -388.83149 -3.7282726e-09 1.8091547e-09 -2.6795349e-08 1.3801377e-08 -388.83149 0 Loop time of 0.604534 on 1 procs for 812 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.821416739 -388.831491428 -388.831491428 Force two-norm initial, final = 1.16035 3.69155e-11 Force max component initial, final = 0.992998 3.19291e-11 Final line search alpha, max atom move = 1 3.19291e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50239 | 0.50239 | 0.50239 | 0.0 | 83.10 Neigh | 0.01843 | 0.01843 | 0.01843 | 0.0 | 3.05 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 3.27 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.14 Other | | 0.06298 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549602 -388.74473 -388.74473 341.70338 252.54024 104.4522 668.11769 -388.74473 0 1549700 -388.75288 -388.75288 13.784029 -2.587241 20.148 23.791329 -388.75288 0 1549800 -388.75291 -388.75291 -0.1760879 -1.4713985 0.59232203 0.3508128 -388.75291 0 1549900 -388.75291 -388.75291 0.71716212 1.6717699 0.57414378 -0.094427343 -388.75291 0 1550000 -388.75291 -388.75291 -0.14795938 -0.46421821 -0.086365701 0.10670577 -388.75291 0 1550100 -388.75291 -388.75291 -0.16571969 -0.13190097 -0.221247 -0.14401112 -388.75291 0 1550200 -388.75291 -388.75291 -0.0048861053 -0.0036205605 -0.0069043843 -0.0041333711 -388.75291 0 1550300 -388.75291 -388.75291 -0.001286245 -0.0012958853 -0.0014691775 -0.001093672 -388.75291 0 1550400 -388.75291 -388.75291 1.0494681e-05 1.201552e-05 1.0089899e-05 9.3786241e-06 -388.75291 0 1550443 -388.75291 -388.75291 3.1562171e-09 4.9662889e-08 -3.559882e-08 -4.595418e-09 -388.75291 0 Loop time of 0.66405 on 1 procs for 841 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744731557 -388.752908631 -388.752908631 Force two-norm initial, final = 0.897866 2.15322e-10 Force max component initial, final = 0.796074 5.92176e-11 Final line search alpha, max atom move = 1 5.92176e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53429 | 0.53429 | 0.53429 | 0.0 | 80.46 Neigh | 0.03629 | 0.03629 | 0.03629 | 0.0 | 5.47 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 3.43 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.14 Other | | 0.06962 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 94 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 : 1550443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550443 -388.6838 -388.6838 255.3501 211.85705 30.714598 523.47865 -388.6838 0 1550500 -388.69058 -388.69058 -35.624791 -48.482384 -27.047738 -31.34425 -388.69058 0 1550600 -388.69107 -388.69107 -1.5064414 -2.6658808 -3.8137872 1.9603438 -388.69107 0 1550700 -388.6911 -388.6911 0.15950844 0.73861188 0.36716788 -0.62725444 -388.6911 0 1550800 -388.6911 -388.6911 -0.044872059 -0.011979388 -0.024911606 -0.097725182 -388.6911 0 1550900 -388.6911 -388.6911 0.012910154 0.018826876 0.0067824509 0.013121136 -388.6911 0 1550931 -388.6911 -388.6911 -0.016577613 -0.01868466 -0.015877903 -0.015170278 -388.6911 0 Loop time of 0.393525 on 1 procs for 488 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 = -388.683798905 -388.691099 -388.691099 Force two-norm initial, final = 0.706018 3.45133e-05 Force max component initial, final = 0.624217 2.22997e-05 Final line search alpha, max atom move = 1 2.22997e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28506 | 0.28506 | 0.28506 | 0.0 | 72.44 Neigh | 0.052231 | 0.052231 | 0.052231 | 0.0 | 13.27 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 4.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.13 Other | | 0.0398 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550931 -388.64264 -388.64264 156.97912 184.49017 -38.442464 324.88967 -388.64264 0 1551000 -388.64735 -388.64735 -8.3619132 -2.2553931 10.636917 -33.467263 -388.64735 0 1551100 -388.64761 -388.64761 0.28142665 1.2882672 -0.071282353 -0.37270488 -388.64761 0 1551200 -388.64761 -388.64761 -0.2960413 0.33291204 -0.47478145 -0.74625449 -388.64761 0 1551300 -388.64761 -388.64761 -0.042190641 -0.16843172 -0.15151001 0.19336981 -388.64761 0 1551400 -388.64761 -388.64761 -0.34334695 -0.39228878 -0.41930098 -0.21845109 -388.64761 0 1551500 -388.64761 -388.64761 -0.078191193 -0.13713088 0.033998775 -0.13144147 -388.64761 0 1551600 -388.64761 -388.64761 -0.0064540905 -0.0097695744 -0.012981847 0.0033891498 -388.64761 0 1551677 -388.64761 -388.64761 0.0034085891 0.0017236418 -0.0017647181 0.010266844 -388.64761 0 Loop time of 0.532402 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642638568 -388.647612186 -388.647612186 Force two-norm initial, final = 0.472355 1.36938e-05 Force max component initial, final = 0.387756 1.22515e-05 Final line search alpha, max atom move = 1 1.22515e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41224 | 0.41224 | 0.41224 | 0.0 | 77.43 Neigh | 0.043335 | 0.043335 | 0.043335 | 0.0 | 8.14 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.77 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.14 Other | | 0.05587 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14233 ave 14233 max 14233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14233 Ave neighs/atom = 122.698 Neighbor list builds = 117 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 : 1551677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551677 -388.61653 -388.61653 205.30937 293.31751 -27.281162 349.89176 -388.61653 0 1551700 -388.61957 -388.61957 22.217212 8.8879881 34.981572 22.782077 -388.61957 0 1551800 -388.62059 -388.62059 -26.523072 -30.04318 -28.119068 -21.406967 -388.62059 0 1551900 -388.62067 -388.62067 0.1010134 0.59706422 -0.34892979 0.054905768 -388.62067 0 1552000 -388.62067 -388.62067 -0.028000014 0.067546908 0.17716496 -0.32871191 -388.62067 0 1552100 -388.62067 -388.62067 -0.12636038 -0.1440963 -0.13266534 -0.10231949 -388.62067 0 1552200 -388.62067 -388.62067 -0.030808975 -0.064151293 -0.065413064 0.037137432 -388.62067 0 1552300 -388.62067 -388.62067 -0.099346684 -0.10329448 -0.085843776 -0.10890179 -388.62067 0 1552400 -388.62067 -388.62067 -0.0071884555 -0.019620383 -5.4002064e-05 -0.0018909813 -388.62067 0 1552500 -388.62067 -388.62067 0.00017674654 0.00017602015 0.0001946833 0.00015953618 -388.62067 0 1552600 -388.62067 -388.62067 6.0578218e-08 1.3100851e-07 -1.1809204e-07 1.6881819e-07 -388.62067 0 1552693 -388.62067 -388.62067 8.7270057e-09 1.7890836e-08 -5.1371251e-09 1.3427306e-08 -388.62067 0 Loop time of 0.763483 on 1 procs for 1016 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616529939 -388.620668807 -388.620668807 Force two-norm initial, final = 0.561427 3.34438e-11 Force max component initial, final = 0.41788 2.13761e-11 Final line search alpha, max atom move = 1 2.13761e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62895 | 0.62895 | 0.62895 | 0.0 | 82.38 Neigh | 0.017328 | 0.017328 | 0.017328 | 0.0 | 2.27 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 3.53 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.15 Other | | 0.08889 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1552693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552693 -388.60825 -388.60825 227.89642 330.2523 -18.271835 371.7088 -388.60825 0 1552700 -388.60971 -388.60971 -137.63028 -128.96469 -165.47305 -118.45309 -388.60971 0 1552800 -388.61182 -388.61182 36.377741 31.686 45.24021 32.207014 -388.61182 0 1552900 -388.61204 -388.61204 -0.33312669 -0.34352036 -0.16963963 -0.48622007 -388.61204 0 1553000 -388.61204 -388.61204 -1.8684104 -1.8413328 -0.76099648 -3.0029018 -388.61204 0 1553100 -388.61204 -388.61204 0.92442161 1.7635718 1.4076718 -0.39797877 -388.61204 0 1553200 -388.61205 -388.61205 0.19621798 0.32214243 0.16253023 0.10398126 -388.61205 0 1553300 -388.61205 -388.61205 0.065329116 0.048410977 0.15144823 -0.0038718582 -388.61205 0 1553400 -388.61205 -388.61205 0.57040833 0.65015219 0.55499254 0.50608027 -388.61205 0 1553494 -388.61205 -388.61205 -0.01147089 -0.011808006 -0.011886362 -0.0107183 -388.61205 0 Loop time of 0.600255 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 = -388.608254231 -388.612045071 -388.612045071 Force two-norm initial, final = 0.603762 2.81754e-05 Force max component initial, final = 0.444244 1.42227e-05 Final line search alpha, max atom move = 1 1.42227e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47822 | 0.47822 | 0.47822 | 0.0 | 79.67 Neigh | 0.032042 | 0.032042 | 0.032042 | 0.0 | 5.34 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 3.66 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.14 Other | | 0.06699 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553494 -388.61041 -388.61041 90.056433 66.599932 -12.685099 216.25447 -388.61041 0 1553500 -388.61071 -388.61071 -233.38439 -268.88472 -352.11957 -79.148884 -388.61071 0 1553600 -388.61237 -388.61237 -21.810883 -48.198615 -20.297773 3.063738 -388.61237 0 1553700 -388.61265 -388.61265 -1.055909 -3.1483589 -0.04280044 0.023432397 -388.61265 0 1553800 -388.61272 -388.61272 1.2371359 0.5231496 1.5148059 1.6734521 -388.61272 0 1553900 -388.61273 -388.61273 0.42687339 -0.46914142 4.4510872 -2.7013257 -388.61273 0 1554000 -388.61273 -388.61273 0.32017188 0.26814868 0.18544767 0.5069193 -388.61273 0 1554100 -388.61273 -388.61273 0.27255851 0.12237731 0.33731283 0.35798539 -388.61273 0 1554200 -388.61273 -388.61273 0.0079156177 0.22124635 0.0024714115 -0.19997091 -388.61273 0 1554300 -388.61273 -388.61273 -0.15085801 -0.14285971 -0.19726671 -0.11244762 -388.61273 0 1554400 -388.61273 -388.61273 -0.0082208056 -0.032830093 -0.010356432 0.018524109 -388.61273 0 1554500 -388.61273 -388.61273 -0.0056587646 0.0018794694 -0.011078825 -0.0077769379 -388.61273 0 1554600 -388.61273 -388.61273 2.4484316e-05 4.1759737e-05 0.00025344214 -0.00022174893 -388.61273 0 1554700 -388.61273 -388.61273 2.5466252e-07 1.0107208e-07 2.9297265e-07 3.6994281e-07 -388.61273 0 1554765 -388.61273 -388.61273 -4.239158e-08 1.2476348e-09 -5.1577901e-08 -7.6844474e-08 -388.61273 0 Loop time of 0.958872 on 1 procs for 1271 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610405963 -388.612727399 -388.612727399 Force two-norm initial, final = 0.274445 1.11001e-10 Force max component initial, final = 0.258678 9.18882e-11 Final line search alpha, max atom move = 1 9.18882e-11 Iterations, force evaluations = 1271 2541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75267 | 0.75267 | 0.75267 | 0.0 | 78.50 Neigh | 0.063638 | 0.063638 | 0.063638 | 0.0 | 6.64 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 3.71 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.03 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.14 Other | | 0.1054 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 161 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554765 -388.61492 -388.61492 -41.891021 -5.7625888 -0.0072315203 -119.90324 -388.61492 0 1554800 -388.61511 -388.61511 -2.8755527 -3.523573 -2.6158822 -2.4872029 -388.61511 0 1554900 -388.61516 -388.61516 -2.1016434 -3.4183931 -1.1759578 -1.7105794 -388.61516 0 1555000 -388.61516 -388.61516 -0.24122818 -0.75945161 -0.43854175 0.4743088 -388.61516 0 1555100 -388.61516 -388.61516 -0.33686555 -0.19786573 -0.43676931 -0.37596161 -388.61516 0 1555200 -388.61516 -388.61516 -0.050438183 2.029114e-05 -0.063247981 -0.088086858 -388.61516 0 1555246 -388.61516 -388.61516 0.062226455 0.070497411 0.044889187 0.071292768 -388.61516 0 Loop time of 0.323259 on 1 procs for 481 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 = -388.614923729 -388.61515837 -388.61515837 Force two-norm initial, final = 0.144611 0.00014207 Force max component initial, final = 0.143583 8.53781e-05 Final line search alpha, max atom move = 1 8.53781e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26588 | 0.26588 | 0.26588 | 0.0 | 82.25 Neigh | 0.008966 | 0.008966 | 0.008966 | 0.0 | 2.77 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 3.52 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.15 Other | | 0.03646 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555246 -388.61691 -388.61691 -76.409756 -55.156771 21.109268 -195.18176 -388.61691 0 1555300 -388.61769 -388.61769 -54.100687 -72.632523 -64.837499 -24.832038 -388.61769 0 1555400 -388.61781 -388.61781 4.1090617 4.9341883 4.5845645 2.8084324 -388.61781 0 1555500 -388.61782 -388.61782 -0.27449741 -0.43094433 0.079742159 -0.47229005 -388.61782 0 1555600 -388.61782 -388.61782 -0.13110607 -0.34566952 0.064356084 -0.11200478 -388.61782 0 1555700 -388.61782 -388.61782 -0.00055841102 0.01109718 0.0012567889 -0.014029202 -388.61782 0 1555800 -388.61782 -388.61782 0.0013799827 0.0014148096 0.0014051016 0.0013200368 -388.61782 0 1555900 -388.61782 -388.61782 -3.8745858e-06 -0.00017103537 -2.1814551e-05 0.00018122616 -388.61782 0 1556000 -388.61782 -388.61782 -7.5261806e-09 -1.5242062e-06 1.2323846e-06 2.6924308e-07 -388.61782 0 1556100 -388.61782 -388.61782 -8.7744673e-09 -5.3124039e-09 -7.3788527e-09 -1.3632145e-08 -388.61782 0 1556121 -388.61782 -388.61782 -3.2833173e-08 -4.5530383e-08 -3.3614943e-08 -1.9354193e-08 -388.61782 0 Loop time of 0.635423 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616905039 -388.617818561 -388.617818561 Force two-norm initial, final = 0.247792 7.38538e-11 Force max component initial, final = 0.233677 5.44893e-11 Final line search alpha, max atom move = 1 5.44893e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49935 | 0.49935 | 0.49935 | 0.0 | 78.58 Neigh | 0.042657 | 0.042657 | 0.042657 | 0.0 | 6.71 Comm | 0.02349 | 0.02349 | 0.02349 | 0.0 | 3.70 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.15 Other | | 0.06882 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 1556121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556121 -388.62278 -388.62278 -175.36002 -249.95258 48.123628 -324.25111 -388.62278 0 1556200 -388.62569 -388.62569 -0.23221536 18.047709 -6.2366693 -12.507686 -388.62569 0 1556300 -388.62578 -388.62578 6.6454574 6.5730818 5.2049144 8.1583761 -388.62578 0 1556400 -388.62578 -388.62578 0.2755903 0.063251947 0.13843047 0.62508848 -388.62578 0 1556500 -388.62578 -388.62578 -0.00077728439 0.067882451 0.085385902 -0.15560021 -388.62578 0 1556600 -388.62578 -388.62578 -0.0050028129 -0.0052234321 -0.0042407768 -0.0055442298 -388.62578 0 1556700 -388.62578 -388.62578 -0.00062203735 -0.0021521195 -9.9303107e-05 0.00038531053 -388.62578 0 1556800 -388.62578 -388.62578 -2.1905936e-07 4.0839399e-07 1.0772618e-06 -2.1428338e-06 -388.62578 0 1556900 -388.62578 -388.62578 5.7548296e-08 -4.0105602e-07 3.2942078e-07 2.4428012e-07 -388.62578 0 1556946 -388.62578 -388.62578 7.187471e-09 -2.1230722e-09 4.011208e-09 1.9674277e-08 -388.62578 0 Loop time of 0.600719 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 = -388.622777974 -388.625781772 -388.625781772 Force two-norm initial, final = 0.500975 5.07008e-11 Force max component initial, final = 0.388053 2.35444e-11 Final line search alpha, max atom move = 1 2.35444e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47668 | 0.47668 | 0.47668 | 0.0 | 79.35 Neigh | 0.035577 | 0.035577 | 0.035577 | 0.0 | 5.92 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 3.64 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.14 Other | | 0.06557 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 1556946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556946 -388.64488 -388.64488 -278.98959 -342.19043 -7.8086748 -486.96967 -388.64488 0 1557000 -388.652 -388.652 71.371313 137.22404 21.879353 55.010549 -388.652 0 1557100 -388.6538 -388.6538 5.8838044 7.6256039 4.8011217 5.2246875 -388.6538 0 1557200 -388.65383 -388.65383 1.128049 -0.98175306 2.8136986 1.5522014 -388.65383 0 1557300 -388.65384 -388.65384 -0.023922513 -0.28279788 -0.66680142 0.87783176 -388.65384 0 1557400 -388.65384 -388.65384 0.0016665505 0.018835123 -0.013035604 -0.00079986772 -388.65384 0 1557500 -388.65384 -388.65384 -0.002453371 -0.0025558955 -0.0026331082 -0.0021711093 -388.65384 0 1557600 -388.65384 -388.65384 -0.0011006782 -0.0027755066 -0.0012255953 0.00069906739 -388.65384 0 1557700 -388.65384 -388.65384 -1.2616213e-05 -1.2882478e-05 -1.318189e-05 -1.178427e-05 -388.65384 0 1557800 -388.65384 -388.65384 -3.625722e-10 -1.7014968e-08 1.0487515e-08 5.4397364e-09 -388.65384 0 1557894 -388.65384 -388.65384 -4.1175788e-09 -1.4633846e-09 -6.0470765e-09 -4.8422752e-09 -388.65384 0 Loop time of 0.678105 on 1 procs for 948 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644875528 -388.653839151 -388.653839151 Force two-norm initial, final = 0.724914 1.83224e-11 Force max component initial, final = 0.582386 7.21753e-12 Final line search alpha, max atom move = 1 7.21753e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54936 | 0.54936 | 0.54936 | 0.0 | 81.01 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 3.85 Comm | 0.024481 | 0.024481 | 0.024481 | 0.0 | 3.61 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.15 Other | | 0.07694 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557894 -388.69736 -388.69736 -155.20525 -169.40669 -34.123597 -262.08546 -388.69736 0 1557900 -388.69967 -388.69967 135.67415 134.14614 86.654113 186.22219 -388.69967 0 1558000 -388.70336 -388.70336 -1.5347442 7.8563454 0.73987616 -13.200454 -388.70336 0 1558100 -388.70369 -388.70369 1.616183 1.8014699 2.0475252 0.99955385 -388.70369 0 1558200 -388.70369 -388.70369 0.05821234 0.18291591 -0.31643413 0.30815525 -388.70369 0 1558300 -388.70369 -388.70369 0.00027403172 0.0014943721 -0.0042658223 0.0035935453 -388.70369 0 1558400 -388.70369 -388.70369 0.013003192 0.016750072 0.0023710287 0.019888476 -388.70369 0 1558500 -388.70369 -388.70369 -0.004901614 -0.0061050667 -0.0056508089 -0.0029489663 -388.70369 0 1558600 -388.70369 -388.70369 -0.0054246541 -0.0055809113 -0.0056093943 -0.0050836568 -388.70369 0 1558651 -388.70369 -388.70369 -1.0458647e-06 -7.8609238e-05 -4.4754778e-05 0.00012022642 -388.70369 0 Loop time of 0.582796 on 1 procs for 757 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.697355403 -388.703693856 -388.703693856 Force two-norm initial, final = 0.403194 3.46096e-07 Force max component initial, final = 0.312951 1.43603e-07 Final line search alpha, max atom move = 1 1.43603e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44422 | 0.44422 | 0.44422 | 0.0 | 76.22 Neigh | 0.05338 | 0.05338 | 0.05338 | 0.0 | 9.16 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 3.80 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.14 Other | | 0.06212 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 136 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 : 1558651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558651 -388.76537 -388.76537 -245.48108 -218.56367 -113.49007 -404.38948 -388.76537 0 1558700 -388.7718 -388.7718 -24.064066 -13.132986 26.071509 -85.130722 -388.7718 0 1558800 -388.77243 -388.77243 -20.979343 -38.743402 -21.422284 -2.7723441 -388.77243 0 1558900 -388.77249 -388.77249 -1.2392456 -3.1063887 -1.2781455 0.66679751 -388.77249 0 1559000 -388.7725 -388.7725 -0.43636845 -0.71552025 0.010160536 -0.60374564 -388.7725 0 1559100 -388.7725 -388.7725 0.0020248252 -0.053980968 0.0047483004 0.055307143 -388.7725 0 1559200 -388.7725 -388.7725 0.0026810866 0.0032590906 0.0028743724 0.0019097968 -388.7725 0 1559237 -388.7725 -388.7725 -0.003064854 -0.0031284602 -0.0032327683 -0.0028333335 -388.7725 0 Loop time of 0.46883 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765370742 -388.772495851 -388.772495851 Force two-norm initial, final = 0.596379 6.35581e-06 Force max component initial, final = 0.482434 3.85327e-06 Final line search alpha, max atom move = 1 3.85327e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34271 | 0.34271 | 0.34271 | 0.0 | 73.10 Neigh | 0.058708 | 0.058708 | 0.058708 | 0.0 | 12.52 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.13 Other | | 0.0482 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 151 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 : 1559237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559237 -388.84898 -388.84898 -286.10393 -230.78376 -128.64729 -498.88073 -388.84898 0 1559300 -388.85587 -388.85587 22.866524 -8.8077295 1.5333389 75.873962 -388.85587 0 1559400 -388.85605 -388.85605 1.4926684 1.7382556 1.4394271 1.3003227 -388.85605 0 1559500 -388.85605 -388.85605 1.462761 2.0027121 1.5233187 0.86225208 -388.85605 0 1559600 -388.85605 -388.85605 0.0094628097 0.18833273 -0.16237083 0.0024265279 -388.85605 0 1559700 -388.85605 -388.85605 0.0029455149 0.0064003985 0.0019854864 0.00045065988 -388.85605 0 1559800 -388.85605 -388.85605 -0.00015815577 -0.00036535649 0.00055210877 -0.0006612196 -388.85605 0 1559900 -388.85605 -388.85605 -0.00014340876 -0.00016078222 -0.00014544707 -0.00012399698 -388.85605 0 1560000 -388.85605 -388.85605 1.5141918e-09 -9.740078e-08 -3.2048e-08 1.3399136e-07 -388.85605 0 1560100 -388.85605 -388.85605 -1.3833827e-09 -4.7313815e-08 1.5291893e-08 2.7871774e-08 -388.85605 0 1560185 -388.85605 -388.85605 -1.7791102e-09 -1.0242183e-09 1.5957986e-10 -4.4726922e-09 -388.85605 0 Loop time of 0.743899 on 1 procs for 948 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848982777 -388.856054523 -388.856054523 Force two-norm initial, final = 0.709562 7.71633e-12 Force max component initial, final = 0.594698 5.33175e-12 Final line search alpha, max atom move = 1 5.33175e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59823 | 0.59823 | 0.59823 | 0.0 | 80.42 Neigh | 0.038024 | 0.038024 | 0.038024 | 0.0 | 5.11 Comm | 0.025564 | 0.025564 | 0.025564 | 0.0 | 3.44 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.14 Other | | 0.08091 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 98 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 : 1560185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560185 -388.94499 -388.94499 -380.35428 -364.21335 -171.40337 -605.44614 -388.94499 0 1560200 -388.95243 -388.95243 -2.1405639 -111.05305 -191.41103 296.04239 -388.95243 0 1560300 -388.95516 -388.95516 5.2660233 -2.4300773 13.622345 4.605802 -388.95516 0 1560400 -388.95533 -388.95533 -0.052931154 -0.29320913 0.37019881 -0.23578314 -388.95533 0 1560500 -388.95534 -388.95534 -0.055493968 0.0039909533 -0.02879546 -0.1416774 -388.95534 0 1560600 -388.95534 -388.95534 -0.012157197 -0.019920565 -0.02148287 0.0049318431 -388.95534 0 1560700 -388.95534 -388.95534 -0.00074146598 -0.0019487058 0.0021235284 -0.0023992206 -388.95534 0 1560800 -388.95534 -388.95534 -1.517785e-05 -4.0432199e-05 -6.4311794e-05 5.9210442e-05 -388.95534 0 1560875 -388.95534 -388.95534 5.2050551e-08 2.7180315e-07 2.0505387e-07 -3.2070537e-07 -388.95534 0 Loop time of 0.545655 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.944993524 -388.955338563 -388.955338563 Force two-norm initial, final = 0.906358 1.2169e-09 Force max component initial, final = 0.721232 3.82039e-10 Final line search alpha, max atom move = 1 3.82039e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40195 | 0.40195 | 0.40195 | 0.0 | 73.66 Neigh | 0.065352 | 0.065352 | 0.065352 | 0.0 | 11.98 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.13 Other | | 0.0561 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 169 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560875 -389.06269 -389.06269 -436.98075 -290.87792 -131.90905 -888.15529 -389.06269 0 1560900 -389.07335 -389.07335 -75.210265 94.59236 -207.39583 -112.82733 -389.07335 0 1561000 -389.07486 -389.07486 1.1546075 3.2623353 -1.1463203 1.3478076 -389.07486 0 1561100 -389.0749 -389.0749 -2.3568483 -1.5337969 -3.5761644 -1.9605835 -389.0749 0 1561200 -389.0749 -389.0749 -1.78618 -2.4704142 -2.177073 -0.7110526 -389.0749 0 1561300 -389.07491 -389.07491 -0.031323183 -0.091306926 0.0091927732 -0.011855398 -389.07491 0 1561400 -389.07491 -389.07491 -0.22655763 -0.26385494 -0.17589417 -0.23992379 -389.07491 0 1561500 -389.07491 -389.07491 -0.012453972 0.021881769 -0.012376015 -0.046867669 -389.07491 0 1561600 -389.07491 -389.07491 -0.0038193297 -0.003942052 -0.0039685761 -0.0035473609 -389.07491 0 1561617 -389.07491 -389.07491 -9.0316134e-05 -0.00060424587 -0.00040806501 0.00074136248 -389.07491 0 Loop time of 0.559767 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062685632 -389.074905729 -389.074905729 Force two-norm initial, final = 1.16419 2.31297e-06 Force max component initial, final = 1.05696 8.82409e-07 Final line search alpha, max atom move = 1 8.82409e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4429 | 0.4429 | 0.4429 | 0.0 | 79.12 Neigh | 0.032009 | 0.032009 | 0.032009 | 0.0 | 5.72 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 3.71 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.15 Other | | 0.06311 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 81 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561617 -389.19037 -389.19037 -354.68266 -147.43523 -134.54971 -782.06302 -389.19037 0 1561700 -389.19926 -389.19926 -4.5043259 -0.50801632 -9.9569686 -3.0479928 -389.19926 0 1561800 -389.19941 -389.19941 -0.36752017 -0.53686984 -0.21061969 -0.35507097 -389.19941 0 1561900 -389.19941 -389.19941 -0.077131955 0.016738999 -0.79186676 0.54373189 -389.19941 0 1562000 -389.19941 -389.19941 0.0007018596 0.012533102 -0.0051758287 -0.0052516941 -389.19941 0 1562100 -389.19941 -389.19941 0.0004952211 -0.00067971045 0.0015028481 0.00066252561 -389.19941 0 1562105 -389.19941 -389.19941 -0.0079215095 -0.010957895 -0.023934005 0.011127372 -389.19941 0 Loop time of 0.365539 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190370628 -389.199413451 -389.199413451 Force two-norm initial, final = 1.00617 3.43574e-05 Force max component initial, final = 0.92989 2.84426e-05 Final line search alpha, max atom move = 1 2.84426e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28209 | 0.28209 | 0.28209 | 0.0 | 77.17 Neigh | 0.029364 | 0.029364 | 0.029364 | 0.0 | 8.03 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 3.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.14 Other | | 0.03971 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 85 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 : 1562105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562105 -389.30851 -389.30851 -261.37235 -71.845983 -82.164969 -630.10611 -389.30851 0 1562200 -389.31499 -389.31499 -10.117958 3.4329359 -24.649612 -9.137199 -389.31499 0 1562300 -389.31503 -389.31503 7.4432916 6.8033293 9.4314371 6.0951084 -389.31503 0 1562400 -389.31503 -389.31503 0.08371012 0.33142713 0.14893393 -0.22923069 -389.31503 0 1562500 -389.31503 -389.31503 -0.015422114 -0.025636872 0.057586858 -0.078216328 -389.31503 0 1562568 -389.31503 -389.31503 0.0052273813 0.0054557675 0.0049354999 0.0052908766 -389.31503 0 Loop time of 0.33637 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30850522 -389.315032088 -389.315032088 Force two-norm initial, final = 0.807986 1.15373e-05 Force max component initial, final = 0.748769 6.4791e-06 Final line search alpha, max atom move = 1 6.4791e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.258 | 0.258 | 0.258 | 0.0 | 76.70 Neigh | 0.029608 | 0.029608 | 0.029608 | 0.0 | 8.80 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 3.79 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.15 Other | | 0.03544 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562568 -389.40847 -389.40847 -224.09198 -79.618763 -91.94009 -500.7171 -389.40847 0 1562600 -389.41293 -389.41293 -62.321754 -62.664837 -53.57778 -70.722645 -389.41293 0 1562700 -389.4132 -389.4132 1.2205957 -1.7036262 4.3952509 0.97016234 -389.4132 0 1562800 -389.4132 -389.4132 -1.572555 -1.9028184 -0.20770859 -2.607138 -389.4132 0 1562900 -389.41321 -389.41321 -0.50221205 -0.36562746 -1.0221355 -0.11887321 -389.41321 0 1563000 -389.41321 -389.41321 -0.15424653 -0.2448509 -0.052416639 -0.16547204 -389.41321 0 1563100 -389.41321 -389.41321 -0.35641158 -0.43191071 -0.16227646 -0.47504758 -389.41321 0 1563200 -389.41321 -389.41321 -0.029993847 -0.051054625 0.0059324956 -0.044859411 -389.41321 0 1563300 -389.41321 -389.41321 0.099300935 0.15823477 0.052612728 0.087055313 -389.41321 0 1563400 -389.41321 -389.41321 0.0085943895 -0.00013494141 0.014795938 0.011122172 -389.41321 0 1563500 -389.41321 -389.41321 1.08472e-05 2.8408971e-05 -2.4450192e-06 6.5776466e-06 -389.41321 0 1563600 -389.41321 -389.41321 2.560433e-06 1.4911729e-05 8.1459765e-06 -1.5376406e-05 -389.41321 0 1563630 -389.41321 -389.41321 -3.0380167e-08 1.1655263e-07 3.216071e-07 -5.2930024e-07 -389.41321 0 Loop time of 0.781609 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4084698 -389.413205302 -389.413205302 Force two-norm initial, final = 0.65588 9.33957e-10 Force max component initial, final = 0.594768 6.28793e-10 Final line search alpha, max atom move = 1 6.28793e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63688 | 0.63688 | 0.63688 | 0.0 | 81.48 Neigh | 0.02645 | 0.02645 | 0.02645 | 0.0 | 3.38 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 3.57 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.15 Other | | 0.08899 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563630 -389.48691 -389.48691 -141.62843 -15.289266 -82.890555 -326.70547 -389.48691 0 1563700 -389.48923 -389.48923 -9.9584415 -8.3427261 -17.287922 -4.2446758 -389.48923 0 1563800 -389.48927 -389.48927 2.0130322 3.3291433 1.5219914 1.1879619 -389.48927 0 1563900 -389.48927 -389.48927 0.4089654 0.58103438 1.052565 -0.40670321 -389.48927 0 1564000 -389.48927 -389.48927 -0.004008446 -0.0018297723 0.009781816 -0.019977382 -389.48927 0 1564100 -389.48927 -389.48927 -0.10801562 -0.11256236 -0.13426732 -0.077217195 -389.48927 0 1564200 -389.48927 -389.48927 0.0095333554 -0.059189076 0.023511077 0.064278065 -389.48927 0 1564284 -389.48927 -389.48927 -0.043635745 -0.054998199 -0.053238805 -0.02267023 -389.48927 0 Loop time of 0.434196 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 = -389.486909527 -389.489266367 -389.489266367 Force two-norm initial, final = 0.436549 0.000114074 Force max component initial, final = 0.387927 6.52783e-05 Final line search alpha, max atom move = 1 6.52783e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34591 | 0.34591 | 0.34591 | 0.0 | 79.67 Neigh | 0.025896 | 0.025896 | 0.025896 | 0.0 | 5.96 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 3.63 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.15 Other | | 0.04587 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 82 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 : 1564284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564284 -389.53468 -389.53468 -58.318259 71.168652 -16.39767 -229.72576 -389.53468 0 1564300 -389.53541 -389.53541 27.603187 32.193526 75.699627 -25.083591 -389.53541 0 1564400 -389.5355 -389.5355 2.4322533 0.79065384 1.7927653 4.7133407 -389.5355 0 1564500 -389.5355 -389.5355 1.7464619 0.3096317 1.9987655 2.9309886 -389.5355 0 1564600 -389.5355 -389.5355 1.149632 0.099878436 2.2314827 1.1175349 -389.5355 0 1564700 -389.53551 -389.53551 -2.0741619 -2.4059386 -0.6016152 -3.2149321 -389.53551 0 1564800 -389.53551 -389.53551 -0.015958723 -0.0017619959 -0.45402511 0.40791094 -389.53551 0 1564900 -389.53551 -389.53551 0.29673267 0.46642133 0.39719737 0.026579298 -389.53551 0 1565000 -389.53551 -389.53551 0.1206778 0.125613 0.13169127 0.10472913 -389.53551 0 1565100 -389.53551 -389.53551 0.011897383 0.013051102 0.011786546 0.010854501 -389.53551 0 1565190 -389.53551 -389.53551 -0.00010163816 -0.0002291888 -0.00014164636 6.5920663e-05 -389.53551 0 Loop time of 0.617733 on 1 procs for 906 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 = -389.53468446 -389.535507407 -389.535507407 Force two-norm initial, final = 0.300646 5.51954e-07 Force max component initial, final = 0.272713 2.71997e-07 Final line search alpha, max atom move = 1 2.71997e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50786 | 0.50786 | 0.50786 | 0.0 | 82.21 Neigh | 0.017875 | 0.017875 | 0.017875 | 0.0 | 2.89 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 3.53 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.15 Other | | 0.0691 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1565190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565190 -389.5472 -389.5472 33.15476 79.318515 44.991744 -24.84598 -389.5472 0 1565200 -389.54721 -389.54721 7.0184279 4.4579085 6.930209 9.6671663 -389.54721 0 1565300 -389.54721 -389.54721 0.26700325 0.3355065 0.34422276 0.12128048 -389.54721 0 1565400 -389.54721 -389.54721 0.080502434 0.049358295 0.063794136 0.12835487 -389.54721 0 1565500 -389.54721 -389.54721 0.01640573 0.015545737 0.025107593 0.0085638607 -389.54721 0 1565600 -389.54721 -389.54721 0.0053535118 0.011138512 0.0034029123 0.0015191107 -389.54721 0 1565700 -389.54721 -389.54721 -0.00031581282 -6.6154716e-05 -0.00042503161 -0.00045625215 -389.54721 0 1565800 -389.54721 -389.54721 -8.3620294e-09 6.0169609e-07 -1.7564776e-06 1.1296954e-06 -389.54721 0 1565900 -389.54721 -389.54721 3.2322931e-08 3.0297919e-08 5.8808564e-08 7.8623102e-09 -389.54721 0 1565968 -389.54721 -389.54721 3.404448e-08 5.1093338e-08 4.8824533e-08 2.2155697e-09 -389.54721 0 Loop time of 0.497823 on 1 procs for 778 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54719621 -389.547211401 -389.547211401 Force two-norm initial, final = 0.112866 8.41064e-11 Force max component initial, final = 0.0941524 6.06461e-11 Final line search alpha, max atom move = 1 6.06461e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42238 | 0.42238 | 0.42238 | 0.0 | 84.85 Neigh | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.25 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.37 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.15 Other | | 0.05652 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 1565968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565968 -389.52799 -389.52799 92.70739 45.52381 71.160254 161.43811 -389.52799 0 1566000 -389.52853 -389.52853 -2.8904213 5.9257624 9.6401094 -24.237136 -389.52853 0 1566100 -389.52854 -389.52854 0.080630114 -0.17996259 0.13153853 0.2903144 -389.52854 0 1566200 -389.52855 -389.52855 -0.0062171242 -0.055345614 -0.11739929 0.15409353 -389.52855 0 1566300 -389.52855 -389.52855 0.024640346 -0.058759289 0.062617803 0.070062523 -389.52855 0 1566400 -389.52855 -389.52855 0.022206093 0.031943968 0.016583278 0.018091033 -389.52855 0 1566500 -389.52855 -389.52855 -0.0012225091 -0.0011841912 -0.0012029373 -0.0012803988 -389.52855 0 1566600 -389.52855 -389.52855 -7.0589474e-06 -1.1245744e-05 -8.1968057e-06 -1.7342926e-06 -389.52855 0 1566700 -389.52855 -389.52855 -5.6182563e-06 -3.8397666e-05 1.4913541e-07 2.1393761e-05 -389.52855 0 1566800 -389.52855 -389.52855 4.1089876e-09 2.7005826e-09 1.981624e-09 7.6447562e-09 -389.52855 0 1566824 -389.52855 -389.52855 -2.4155097e-09 1.0086049e-09 -5.166189e-09 -3.0889451e-09 -389.52855 0 Loop time of 0.581746 on 1 procs for 856 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 = -389.527992394 -389.528545026 -389.528545026 Force two-norm initial, final = 0.232438 1.25446e-11 Force max component initial, final = 0.191637 6.13313e-12 Final line search alpha, max atom move = 1 6.13313e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47528 | 0.47528 | 0.47528 | 0.0 | 81.70 Neigh | 0.019083 | 0.019083 | 0.019083 | 0.0 | 3.28 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 3.56 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.15 Other | | 0.06558 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1566824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566824 -389.48582 -389.48582 90.455862 5.5006098 71.416228 194.45075 -389.48582 0 1566900 -389.48681 -389.48681 1.9262461 -2.6466012 0.4001291 8.0252103 -389.48681 0 1567000 -389.48682 -389.48682 1.0150314 0.2225517 1.5317979 1.2907446 -389.48682 0 1567100 -389.48682 -389.48682 1.2232531 0.35338243 1.7708532 1.5455236 -389.48682 0 1567200 -389.48682 -389.48682 -0.020542289 0.10102016 0.080703006 -0.24335004 -389.48682 0 1567300 -389.48682 -389.48682 0.12710615 0.14150835 0.11496641 0.12484369 -389.48682 0 1567400 -389.48682 -389.48682 -0.054053807 -0.085647994 -0.13427708 0.057763656 -389.48682 0 1567500 -389.48682 -389.48682 -0.013969864 0.025333722 -0.038229981 -0.029013332 -389.48682 0 1567600 -389.48682 -389.48682 0.00012802418 -0.00070663285 0.0095358668 -0.0084451614 -389.48682 0 1567631 -389.48682 -389.48682 3.7190308e-06 -3.9409077e-05 5.9842866e-06 4.4581883e-05 -389.48682 0 Loop time of 0.561784 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 = -389.485820531 -389.486819692 -389.486819692 Force two-norm initial, final = 0.274183 1.38998e-06 Force max component initial, final = 0.230853 3.82416e-07 Final line search alpha, max atom move = 1 3.82416e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46385 | 0.46385 | 0.46385 | 0.0 | 82.57 Neigh | 0.012336 | 0.012336 | 0.012336 | 0.0 | 2.20 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 3.53 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.15 Other | | 0.06479 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1567631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567631 -389.42913 -389.42913 108.52722 -36.057763 79.953971 281.68546 -389.42913 0 1567700 -389.43058 -389.43058 2.2509968 -0.14872945 0.84257416 6.0591457 -389.43058 0 1567800 -389.43061 -389.43061 0.46118645 0.28328388 1.0722617 0.028013772 -389.43061 0 1567900 -389.43061 -389.43061 0.30881025 0.15621898 0.34034233 0.42986946 -389.43061 0 1568000 -389.43061 -389.43061 -0.30557704 -0.27191602 -0.40100806 -0.24380705 -389.43061 0 1568100 -389.43061 -389.43061 0.052796515 0.15520015 -0.10505608 0.10824548 -389.43061 0 1568171 -389.43061 -389.43061 -0.0067119849 -0.011596872 -0.0048118479 -0.0037272349 -389.43061 0 Loop time of 0.396773 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429133235 -389.43060759 -389.43060759 Force two-norm initial, final = 0.378256 1.78432e-05 Force max component initial, final = 0.334462 1.37735e-05 Final line search alpha, max atom move = 1 1.37735e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32067 | 0.32067 | 0.32067 | 0.0 | 80.82 Neigh | 0.016256 | 0.016256 | 0.016256 | 0.0 | 4.10 Comm | 0.014231 | 0.014231 | 0.014231 | 0.0 | 3.59 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.16 Other | | 0.04491 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1568171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568171 -389.36683 -389.36683 104.90968 -70.123145 66.328507 318.52369 -389.36683 0 1568200 -389.36828 -389.36828 -0.88371536 -5.5120992 -8.4935728 11.354526 -389.36828 0 1568300 -389.36841 -389.36841 -0.37167392 0.37715494 -0.99819382 -0.49398288 -389.36841 0 1568400 -389.36841 -389.36841 -0.49937655 -0.73716655 -0.74453432 -0.01642878 -389.36841 0 1568500 -389.36841 -389.36841 -0.65793377 -0.55823734 -1.3342223 -0.081341695 -389.36841 0 1568600 -389.36841 -389.36841 0.011864541 0.077449078 0.028796351 -0.070651807 -389.36841 0 1568700 -389.36841 -389.36841 0.01030887 0.0065157585 0.0092546081 0.015156244 -389.36841 0 1568706 -389.36841 -389.36841 0.0026547374 0.00039284522 0.001831679 0.0057396879 -389.36841 0 Loop time of 0.388372 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366830916 -389.368411592 -389.368411592 Force two-norm initial, final = 0.420709 7.29908e-06 Force max component initial, final = 0.378262 6.81514e-06 Final line search alpha, max atom move = 1 6.81514e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3119 | 0.3119 | 0.3119 | 0.0 | 80.31 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 4.77 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 3.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.15 Other | | 0.04323 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 54 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 : 1568706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568706 -389.42751 -389.42751 -73.637499 -12.941508 49.757489 -257.72848 -389.42751 0 1568800 -389.42874 -389.42874 0.80748516 3.0816104 2.1907138 -2.8498688 -389.42874 0 1568900 -389.42875 -389.42875 2.0926646 0.78498167 2.0272253 3.465787 -389.42875 0 1569000 -389.42875 -389.42875 0.83519165 1.990433 1.3642893 -0.84914734 -389.42875 0 1569100 -389.42875 -389.42875 -0.81160335 -0.68515651 -1.1076839 -0.64196965 -389.42875 0 1569200 -389.42875 -389.42875 -0.00014425143 0.0094509009 -0.0034517984 -0.0064318567 -389.42875 0 1569300 -389.42875 -389.42875 5.6627553e-06 7.5893906e-05 -7.2405477e-05 1.3499837e-05 -389.42875 0 1569338 -389.42875 -389.42875 -4.528541e-07 1.2070801e-05 7.0864023e-07 -1.4138004e-05 -389.42875 0 Loop time of 0.477959 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427508969 -389.428747867 -389.428747867 Force two-norm initial, final = 0.33466 6.68472e-08 Force max component initial, final = 0.306115 1.94681e-08 Final line search alpha, max atom move = 1 1.94681e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38236 | 0.38236 | 0.38236 | 0.0 | 80.00 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 4.96 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 3.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.15 Other | | 0.05365 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1569338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569338 -389.37275 -389.37275 38.948449 -145.86809 32.606764 230.10667 -389.37275 0 1569400 -389.37356 -389.37356 -17.29131 -24.892117 -19.879423 -7.1023882 -389.37356 0 1569500 -389.37357 -389.37357 -4.0290578 -3.1083243 -4.9998393 -3.9790099 -389.37357 0 1569600 -389.37358 -389.37358 -0.0062884303 -0.023320265 -0.014406627 0.018861601 -389.37358 0 1569700 -389.37358 -389.37358 0.0015503449 0.0073305681 -0.005298708 0.0026191745 -389.37358 0 1569800 -389.37358 -389.37358 0.00025535738 0.00032242045 0.00021625979 0.00022739189 -389.37358 0 1569900 -389.37358 -389.37358 7.4343531e-06 -2.0808299e-05 4.4436562e-05 -1.3252032e-06 -389.37358 0 1570000 -389.37358 -389.37358 5.7610356e-09 6.0673179e-09 6.074453e-09 5.1413361e-09 -389.37358 0 1570100 -389.37358 -389.37358 -5.8550462e-09 -1.1847017e-08 1.0113288e-08 -1.5831409e-08 -389.37358 0 1570160 -389.37358 -389.37358 -4.6610897e-09 -7.4868328e-09 -6.9173214e-09 4.2088502e-10 -389.37358 0 Loop time of 0.621705 on 1 procs for 822 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 = -389.372752036 -389.373575121 -389.373575121 Force two-norm initial, final = 0.341464 1.22799e-11 Force max component initial, final = 0.27327 8.89346e-12 Final line search alpha, max atom move = 1 8.89346e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51069 | 0.51069 | 0.51069 | 0.0 | 82.14 Neigh | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.26 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.14 Other | | 0.06853 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1570160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570160 -389.32262 -389.32262 40.311844 -119.76148 27.753787 212.94323 -389.32262 0 1570200 -389.32322 -389.32322 -9.2815277 -26.811591 7.2136246 -8.2466166 -389.32322 0 1570300 -389.32324 -389.32324 2.12309 3.6114122 -1.5013968 4.2592548 -389.32324 0 1570400 -389.32324 -389.32324 0.99988818 0.34780512 1.6310175 1.0208419 -389.32324 0 1570500 -389.32324 -389.32324 0.88863436 0.058586545 2.1007231 0.50659342 -389.32324 0 1570600 -389.32324 -389.32324 -0.24848627 -0.28380474 -0.21915693 -0.24249715 -389.32324 0 1570700 -389.32324 -389.32324 0.0023505573 0.00095549476 0.0048788461 0.0012173311 -389.32324 0 1570800 -389.32324 -389.32324 0.00020927724 0.00024057146 0.00020821306 0.00017904722 -389.32324 0 1570900 -389.32324 -389.32324 -4.6408895e-08 -3.0597491e-07 2.7118014e-07 -1.0443192e-07 -389.32324 0 1571000 -389.32324 -389.32324 1.6618657e-08 2.2082123e-08 1.2250619e-08 1.552323e-08 -389.32324 0 1571100 -389.32324 -389.32324 7.5346419e-09 4.1556384e-09 1.11837e-08 7.2645868e-09 -389.32324 0 1571124 -389.32324 -389.32324 -1.436425e-09 2.5342767e-09 -6.4409775e-09 -4.0257424e-10 -389.32324 0 Loop time of 0.58933 on 1 procs for 964 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 = -389.322620105 -389.323243517 -389.323243517 Force two-norm initial, final = 0.304912 9.15298e-12 Force max component initial, final = 0.252906 7.65048e-12 Final line search alpha, max atom move = 1 7.65048e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49578 | 0.49578 | 0.49578 | 0.0 | 84.13 Neigh | 0.010025 | 0.010025 | 0.010025 | 0.0 | 1.70 Comm | 0.019947 | 0.019947 | 0.019947 | 0.0 | 3.38 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.15 Other | | 0.06255 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571124 -389.28137 -389.28137 96.965812 14.931302 38.026791 237.93934 -389.28137 0 1571200 -389.28201 -389.28201 -8.9554198 -15.886135 -2.6707467 -8.3093782 -389.28201 0 1571300 -389.28202 -389.28202 0.48351152 1.0110286 -0.30693931 0.7464453 -389.28202 0 1571400 -389.28202 -389.28202 -0.060620655 -0.13350688 0.044501569 -0.092856653 -389.28202 0 1571500 -389.28202 -389.28202 0.0024223773 -0.0015014063 0.01271591 -0.0039473719 -389.28202 0 1571591 -389.28202 -389.28202 -2.6558368e-05 0.00053388436 -0.00056081521 -5.2744254e-05 -389.28202 0 Loop time of 0.290992 on 1 procs for 467 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 = -389.28136551 -389.282021844 -389.282021844 Force two-norm initial, final = 0.299711 9.25577e-07 Force max component initial, final = 0.282613 6.66261e-07 Final line search alpha, max atom move = 1 6.66261e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23314 | 0.23314 | 0.23314 | 0.0 | 80.12 Neigh | 0.018059 | 0.018059 | 0.018059 | 0.0 | 6.21 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 3.51 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.14 Other | | 0.02912 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1571591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571591 -389.25183 -389.25183 89.224487 36.989082 21.843679 208.8407 -389.25183 0 1571600 -389.25212 -389.25212 -17.600537 -9.9472704 13.259234 -56.113574 -389.25212 0 1571700 -389.25227 -389.25227 -0.25560298 -3.5388044 2.1294433 0.64255222 -389.25227 0 1571800 -389.25227 -389.25227 -0.24374208 -0.32741016 -0.28308801 -0.12072806 -389.25227 0 1571900 -389.25227 -389.25227 -0.34854077 -0.22738846 -0.27947668 -0.53875717 -389.25227 0 1572000 -389.25227 -389.25227 -0.0040214139 -0.0017861474 -0.0020083433 -0.008269751 -389.25227 0 1572100 -389.25227 -389.25227 -0.0025032193 -0.0020261153 -0.0029929292 -0.0024906133 -389.25227 0 1572111 -389.25227 -389.25227 0.00013731341 0.00013284415 0.0010231574 -0.00074406133 -389.25227 0 Loop time of 0.308644 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 = -389.251831956 -389.252267956 -389.252267956 Force two-norm initial, final = 0.262448 1.80061e-06 Force max component initial, final = 0.248088 1.2157e-06 Final line search alpha, max atom move = 1 1.2157e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25442 | 0.25442 | 0.25442 | 0.0 | 82.43 Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 3.55 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 3.43 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.15 Other | | 0.03214 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1572111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572111 -389.23163 -389.23163 96.777139 109.65335 10.491655 170.18642 -389.23163 0 1572200 -389.23188 -389.23188 -1.3185467 -3.9985278 1.6922515 -1.6493637 -389.23188 0 1572300 -389.23188 -389.23188 0.2751364 0.38832749 0.27973864 0.15734305 -389.23188 0 1572400 -389.23188 -389.23188 -0.013148816 -0.016763395 -0.014453156 -0.0082298963 -389.23188 0 1572500 -389.23188 -389.23188 -0.0008176778 -0.0012843636 -0.0012516756 8.3005804e-05 -389.23188 0 1572600 -389.23188 -389.23188 -1.182542e-07 -6.8869742e-08 -4.7374828e-08 -2.3851802e-07 -389.23188 0 1572700 -389.23188 -389.23188 -2.9924865e-09 -1.4208031e-08 2.2605317e-08 -1.7374745e-08 -389.23188 0 1572800 -389.23188 -389.23188 -1.1408538e-08 -1.1607707e-08 -7.00039e-09 -1.5617517e-08 -389.23188 0 1572881 -389.23188 -389.23188 -1.2832606e-08 -2.5695161e-09 -1.1427084e-08 -2.4501219e-08 -389.23188 0 Loop time of 0.476713 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23162537 -389.231883775 -389.231883775 Force two-norm initial, final = 0.24575 3.32756e-11 Force max component initial, final = 0.202195 2.91095e-11 Final line search alpha, max atom move = 1 2.91095e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39283 | 0.39283 | 0.39283 | 0.0 | 82.40 Neigh | 0.014887 | 0.014887 | 0.014887 | 0.0 | 3.12 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.15 Other | | 0.0515 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572881 -389.22064 -389.22064 61.617563 53.652475 2.316696 128.88352 -389.22064 0 1572900 -389.22071 -389.22071 -3.7692136 3.8852022 -17.846796 2.6539531 -389.22071 0 1573000 -389.22074 -389.22074 -0.32915965 -0.91881119 0.22664348 -0.29531124 -389.22074 0 1573100 -389.22074 -389.22074 0.34628098 1.04522 -0.38941923 0.38304215 -389.22074 0 1573200 -389.22074 -389.22074 0.21428759 0.27558367 0.14711063 0.22016846 -389.22074 0 1573300 -389.22074 -389.22074 0.02534885 -0.027098504 0.28923938 -0.18609433 -389.22074 0 1573400 -389.22074 -389.22074 -0.093771011 -0.092658564 -0.11133416 -0.077320306 -389.22074 0 1573500 -389.22074 -389.22074 0.00052416394 0.0011046201 0.00010792327 0.00035994846 -389.22074 0 1573600 -389.22074 -389.22074 -3.038566e-05 -3.1121052e-05 -3.1210431e-05 -2.8825497e-05 -389.22074 0 1573666 -389.22074 -389.22074 2.4888713e-09 1.1173386e-06 4.4886241e-07 -1.5587344e-06 -389.22074 0 Loop time of 0.473679 on 1 procs for 785 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 = -389.22063903 -389.220738965 -389.220738965 Force two-norm initial, final = 0.167493 2.41504e-09 Force max component initial, final = 0.153144 1.85208e-09 Final line search alpha, max atom move = 1 1.85208e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3949 | 0.3949 | 0.3949 | 0.0 | 83.37 Neigh | 0.011376 | 0.011376 | 0.011376 | 0.0 | 2.40 Comm | 0.016585 | 0.016585 | 0.016585 | 0.0 | 3.50 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.15 Other | | 0.05 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 34 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 : 1573666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573666 -389.21517 -389.21517 -19.46326 -107.56956 -23.904937 73.084716 -389.21517 0 1573700 -389.21522 -389.21522 -0.61662391 0.53691461 -1.9660296 -0.42075676 -389.21522 0 1573800 -389.21522 -389.21522 -0.0053286159 -0.40330894 -0.23230189 0.61962498 -389.21522 0 1573900 -389.21522 -389.21522 -0.18853975 -0.23772613 -0.1922143 -0.13567882 -389.21522 0 1574000 -389.21522 -389.21522 -0.0011458305 0.0056078842 -0.0098168458 0.00077146999 -389.21522 0 1574068 -389.21522 -389.21522 -0.00030270829 0.0041553517 0.00039243948 -0.0054559161 -389.21522 0 Loop time of 0.255198 on 1 procs for 402 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 = -389.215172072 -389.215219379 -389.215219379 Force two-norm initial, final = 0.158054 9.42567e-06 Force max component initial, final = 0.127828 6.4825e-06 Final line search alpha, max atom move = 1 6.4825e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21494 | 0.21494 | 0.21494 | 0.0 | 84.22 Neigh | 0.0042865 | 0.0042865 | 0.0042865 | 0.0 | 1.68 Comm | 0.0084863 | 0.0084863 | 0.0084863 | 0.0 | 3.33 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.15 Other | | 0.02705 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1574068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574068 -389.21989 -389.21989 -5.2088603 -61.954372 -17.110318 63.438109 -389.21989 0 1574100 -389.21996 -389.21996 -2.0441388 -1.9936981 -2.7063077 -1.4324105 -389.21996 0 1574200 -389.21996 -389.21996 0.23345927 1.0018314 -0.14494804 -0.15650556 -389.21996 0 1574300 -389.21996 -389.21996 -0.69924744 -0.97291368 -0.79167826 -0.33315037 -389.21996 0 1574400 -389.21996 -389.21996 0.36225345 0.33428661 0.5630838 0.18938994 -389.21996 0 1574500 -389.21996 -389.21996 -0.054823416 0.051556474 -0.055686784 -0.16033994 -389.21996 0 1574600 -389.21996 -389.21996 0.00018923025 0.0001391198 3.7558658e-05 0.00039101228 -389.21996 0 1574700 -389.21996 -389.21996 1.8709457e-05 2.1394323e-05 2.6149954e-05 8.584095e-06 -389.21996 0 1574800 -389.21996 -389.21996 -1.469345e-10 3.8722882e-08 1.9486248e-08 -5.8649934e-08 -389.21996 0 1574864 -389.21996 -389.21996 7.3703162e-09 5.9650134e-09 1.7954807e-08 -1.8088713e-09 -389.21996 0 Loop time of 0.537784 on 1 procs for 796 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 = -389.219885015 -389.219963894 -389.219963894 Force two-norm initial, final = 0.112414 5.03239e-11 Force max component initial, final = 0.0753844 2.13362e-11 Final line search alpha, max atom move = 1 2.13362e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45248 | 0.45248 | 0.45248 | 0.0 | 84.14 Neigh | 0.0062568 | 0.0062568 | 0.0062568 | 0.0 | 1.16 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 3.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.15 Other | | 0.05994 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1574864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574864 -389.23437 -389.23437 -11.55421 -49.494416 -28.512688 43.344474 -389.23437 0 1574900 -389.23451 -389.23451 -0.47467826 1.1256787 -0.73587754 -1.8138359 -389.23451 0 1575000 -389.23452 -389.23452 0.76392296 1.3281181 -0.032164146 0.99581489 -389.23452 0 1575100 -389.23452 -389.23452 0.49291212 -0.11463499 0.77082577 0.8225456 -389.23452 0 1575200 -389.23452 -389.23452 0.14894031 0.42183872 0.086167027 -0.061184831 -389.23452 0 1575300 -389.23452 -389.23452 0.0024923096 -0.0045901474 -0.00084521903 0.012912295 -389.23452 0 1575395 -389.23452 -389.23452 0.0087113917 0.0038277651 0.0081583989 0.014148011 -389.23452 0 Loop time of 0.37727 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234365101 -389.234516803 -389.234516803 Force two-norm initial, final = 0.0992965 2.06954e-05 Force max component initial, final = 0.058815 1.68105e-05 Final line search alpha, max atom move = 1 1.68105e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31448 | 0.31448 | 0.31448 | 0.0 | 83.36 Neigh | 0.0067952 | 0.0067952 | 0.0067952 | 0.0 | 1.80 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 3.40 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.15 Other | | 0.04251 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1575395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575395 -389.26082 -389.26082 21.408158 30.653929 -26.644265 60.214811 -389.26082 0 1575400 -389.26098 -389.26098 -122.14109 -98.606347 -140.1277 -127.68921 -389.26098 0 1575500 -389.26101 -389.26101 0.030878992 0.01839061 0.10470824 -0.030461875 -389.26101 0 1575600 -389.26101 -389.26101 0.040212657 0.022250159 0.06725232 0.031135492 -389.26101 0 1575700 -389.26101 -389.26101 7.1369724e-05 -0.00013651552 0.00035689422 -6.2695242e-06 -389.26101 0 1575800 -389.26101 -389.26101 -9.7409631e-09 -2.5180219e-07 2.709125e-08 1.9548805e-07 -389.26101 0 1575900 -389.26101 -389.26101 -4.6277827e-10 5.0525046e-10 -1.1602903e-09 -7.3329497e-10 -389.26101 0 1576000 -389.26101 -389.26101 -5.3576637e-09 -1.5997736e-08 -3.8853387e-09 3.8100834e-09 -389.26101 0 1576007 -389.26101 -389.26101 1.7513625e-11 -1.542832e-09 -1.1917167e-09 2.7870896e-09 -389.26101 0 Loop time of 0.434828 on 1 procs for 612 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260822495 -389.261005681 -389.261005681 Force two-norm initial, final = 0.102697 5.09249e-12 Force max component initial, final = 0.0715533 3.31172e-12 Final line search alpha, max atom move = 1 3.31172e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36451 | 0.36451 | 0.36451 | 0.0 | 83.83 Neigh | 0.0055468 | 0.0055468 | 0.0055468 | 0.0 | 1.28 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 3.39 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.15 Other | | 0.04929 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1576007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576007 -389.29647 -389.29647 72.665732 124.09865 -10.305473 104.20402 -389.29647 0 1576100 -389.29668 -389.29668 -2.7612987 -4.2642704 0.37384344 -4.3934692 -389.29668 0 1576200 -389.29668 -389.29668 -1.1546757 -0.11113522 -1.2273252 -2.1255665 -389.29668 0 1576300 -389.29668 -389.29668 -0.74949624 -0.052788728 -1.6344434 -0.56125665 -389.29668 0 1576400 -389.29668 -389.29668 0.063746284 0.40403948 -0.33050356 0.11770293 -389.29668 0 1576500 -389.29668 -389.29668 0.010669977 -0.019585753 0.027392333 0.024203351 -389.29668 0 1576600 -389.29668 -389.29668 0.0091144904 0.0011065741 0.025198972 0.0010379254 -389.29668 0 1576700 -389.29668 -389.29668 0.0031701401 0.0051857197 0.00044163677 0.0038830639 -389.29668 0 1576800 -389.29668 -389.29668 2.537965e-05 3.4978971e-05 3.3060429e-05 8.0995498e-06 -389.29668 0 1576900 -389.29668 -389.29668 -5.2182465e-07 -8.5521441e-07 -8.1356251e-07 1.0330297e-07 -389.29668 0 1577000 -389.29668 -389.29668 -1.0122797e-09 2.0863653e-09 -3.7459146e-09 -1.3772897e-09 -389.29668 0 1577051 -389.29668 -389.29668 -6.832067e-09 -8.7354648e-09 -4.6559415e-09 -7.1047946e-09 -389.29668 0 Loop time of 0.722406 on 1 procs for 1044 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296465227 -389.296684987 -389.296684987 Force two-norm initial, final = 0.201061 1.52993e-11 Force max component initial, final = 0.147471 1.03808e-11 Final line search alpha, max atom move = 1 1.03808e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60882 | 0.60882 | 0.60882 | 0.0 | 84.28 Neigh | 0.0065136 | 0.0065136 | 0.0065136 | 0.0 | 0.90 Comm | 0.024141 | 0.024141 | 0.024141 | 0.0 | 3.34 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.15 Other | | 0.08162 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1577051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577051 -389.33638 -389.33638 29.404925 102.82171 -19.154804 4.5478732 -389.33638 0 1577100 -389.33667 -389.33667 -0.79272894 -0.12938268 -1.1483299 -1.1004742 -389.33667 0 1577200 -389.33667 -389.33667 -0.53248426 -0.23318333 -0.73826587 -0.62600357 -389.33667 0 1577300 -389.33667 -389.33667 -0.13181031 -0.17674506 -0.096154517 -0.12253136 -389.33667 0 1577400 -389.33667 -389.33667 -0.031945964 -0.037854683 -0.016990792 -0.040992417 -389.33667 0 1577500 -389.33667 -389.33667 0.00021564209 -0.0044186595 -0.00055241289 0.0056179986 -389.33667 0 1577600 -389.33667 -389.33667 4.4971732e-06 -3.3905196e-05 1.5138631e-05 3.2258085e-05 -389.33667 0 1577700 -389.33667 -389.33667 6.453708e-07 3.3670243e-07 5.318578e-07 1.0675522e-06 -389.33667 0 1577800 -389.33667 -389.33667 -4.7570196e-08 -4.7165601e-08 -4.8682083e-08 -4.6862903e-08 -389.33667 0 1577854 -389.33667 -389.33667 2.0215176e-08 2.9471379e-08 1.5479565e-08 1.5694582e-08 -389.33667 0 Loop time of 0.549233 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336384318 -389.336672552 -389.336672552 Force two-norm initial, final = 0.141843 5.43038e-11 Force max component initial, final = 0.122199 3.50231e-11 Final line search alpha, max atom move = 1 3.50231e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4667 | 0.4667 | 0.4667 | 0.0 | 84.97 Neigh | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 3.31 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.15 Other | | 0.06281 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1577854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577854 -389.37462 -389.37462 -115.73501 -26.192169 -45.854431 -275.15844 -389.37462 0 1577900 -389.37566 -389.37566 -52.334336 -82.564699 -23.195828 -51.242481 -389.37566 0 1578000 -389.37577 -389.37577 -1.3393206 1.2328226 -0.92117767 -4.3296066 -389.37577 0 1578100 -389.37577 -389.37577 -0.534949 -1.2207431 -0.53381922 0.14971537 -389.37577 0 1578200 -389.37577 -389.37577 -1.7897164 -0.59418235 -3.8621347 -0.91283229 -389.37577 0 1578300 -389.37578 -389.37578 0.034953973 0.05631616 0.029886762 0.018658995 -389.37578 0 1578400 -389.37578 -389.37578 7.5920804e-05 0.00061438431 -0.0021908609 0.001804239 -389.37578 0 1578408 -389.37578 -389.37578 0.0028779781 0.0027612745 0.0032402004 0.0026324593 -389.37578 0 Loop time of 0.445256 on 1 procs for 554 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 = -389.374618632 -389.375776777 -389.375776777 Force two-norm initial, final = 0.345744 6.07105e-06 Force max component initial, final = 0.327023 3.84973e-06 Final line search alpha, max atom move = 1 3.84973e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34653 | 0.34653 | 0.34653 | 0.0 | 77.83 Neigh | 0.032396 | 0.032396 | 0.032396 | 0.0 | 7.28 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 3.74 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.14 Other | | 0.04892 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1578408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578408 -389.41022 -389.41022 -122.94471 -47.464409 -45.603707 -275.76602 -389.41022 0 1578500 -389.41125 -389.41125 -5.2853913 -2.2009694 -6.5714067 -7.0837977 -389.41125 0 1578600 -389.41127 -389.41127 -1.1886558 -1.7745478 0.11979444 -1.9112141 -389.41127 0 1578700 -389.41127 -389.41127 -0.67295094 -0.43393802 -1.0777642 -0.50715065 -389.41127 0 1578800 -389.41127 -389.41127 0.12186499 -0.37401931 0.31141561 0.42819868 -389.41127 0 1578900 -389.41127 -389.41127 -0.006293932 -0.021190435 0.0089227777 -0.0066141387 -389.41127 0 1579000 -389.41127 -389.41127 7.9658746e-05 -0.00027983732 0.00024537631 0.00027343724 -389.41127 0 1579100 -389.41127 -389.41127 6.6619161e-07 1.3112602e-06 -5.6413425e-06 6.3286571e-06 -389.41127 0 1579193 -389.41127 -389.41127 -3.3334835e-09 9.8070593e-10 4.332725e-09 -1.5313882e-08 -389.41127 0 Loop time of 0.582565 on 1 procs for 785 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410219418 -389.411269663 -389.411269663 Force two-norm initial, final = 0.34772 5.14777e-11 Force max component initial, final = 0.32767 1.81985e-11 Final line search alpha, max atom move = 1 1.81985e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46884 | 0.46884 | 0.46884 | 0.0 | 80.48 Neigh | 0.028347 | 0.028347 | 0.028347 | 0.0 | 4.87 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 3.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.14 Other | | 0.06371 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 1579193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579193 -389.43463 -389.43463 -58.42397 -29.281127 -36.627788 -109.36299 -389.43463 0 1579200 -389.43484 -389.43484 -10.086836 -4.5377869 -5.9603325 -19.762389 -389.43484 0 1579300 -389.43492 -389.43492 -3.8093368 -1.4128038 -5.9415571 -4.0736494 -389.43492 0 1579400 -389.43492 -389.43492 0.7861539 6.6141091 -6.4370522 2.1814048 -389.43492 0 1579500 -389.43493 -389.43493 -1.1916389 -1.3911428 -1.1414213 -1.0423525 -389.43493 0 1579600 -389.43493 -389.43493 0.010734691 0.0084862258 -0.0029182387 0.026636087 -389.43493 0 1579700 -389.43493 -389.43493 0.013123138 0.086134587 -0.0074187694 -0.039346403 -389.43493 0 1579800 -389.43493 -389.43493 0.0069285012 -0.032665067 0.011628462 0.041822108 -389.43493 0 1579819 -389.43493 -389.43493 -0.01211379 -0.002817094 0.00079222569 -0.034316502 -389.43493 0 Loop time of 0.447337 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434634485 -389.43493194 -389.43493194 Force two-norm initial, final = 0.150708 4.83584e-05 Force max component initial, final = 0.129918 4.07677e-05 Final line search alpha, max atom move = 1 4.07677e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36785 | 0.36785 | 0.36785 | 0.0 | 82.23 Neigh | 0.013135 | 0.013135 | 0.013135 | 0.0 | 2.94 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 3.51 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.15 Other | | 0.04984 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1579819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579819 -389.44068 -389.44068 -50.416293 -46.816087 -43.361007 -61.071784 -389.44068 0 1579900 -389.44076 -389.44076 -5.4137778 -7.341091 -7.3324755 -1.5677668 -389.44076 0 1580000 -389.44076 -389.44076 -0.57207004 0.11221526 -0.77189708 -1.0565283 -389.44076 0 1580100 -389.44076 -389.44076 -0.29385411 -0.32417696 -0.24235154 -0.31503384 -389.44076 0 1580200 -389.44076 -389.44076 0.0047896175 0.011813391 0.01438185 -0.011826389 -389.44076 0 1580300 -389.44076 -389.44076 -0.041772193 -0.042717532 -0.04482667 -0.037772378 -389.44076 0 1580400 -389.44076 -389.44076 7.9141542e-05 6.4807361e-05 8.4156371e-05 8.8460894e-05 -389.44076 0 1580432 -389.44076 -389.44076 2.1965777e-05 -1.6237191e-05 -0.0001114619 0.00019359642 -389.44076 0 Loop time of 0.453138 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440683647 -389.440762245 -389.440762245 Force two-norm initial, final = 0.107132 2.71085e-07 Force max component initial, final = 0.0725426 2.29957e-07 Final line search alpha, max atom move = 1 2.29957e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3659 | 0.3659 | 0.3659 | 0.0 | 80.75 Neigh | 0.020804 | 0.020804 | 0.020804 | 0.0 | 4.59 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.15 Other | | 0.04966 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 1580432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580432 -389.42527 -389.42527 -97.627323 -113.33155 -42.039262 -137.51116 -389.42527 0 1580500 -389.42537 -389.42537 0.93263254 1.5796736 0.60112608 0.61709792 -389.42537 0 1580600 -389.42537 -389.42537 0.95461616 0.97447787 1.5938043 0.29556627 -389.42537 0 1580700 -389.42537 -389.42537 2.6032829 4.6275253 1.3289897 1.8533337 -389.42537 0 1580800 -389.42537 -389.42537 0.24144789 -0.3706642 0.068500447 1.0265074 -389.42537 0 1580900 -389.42537 -389.42537 0.0060707799 0.0090656646 0.0076662224 0.0014804528 -389.42537 0 1581000 -389.42537 -389.42537 0.0004288042 0.0012231294 -0.0011133001 0.0011765833 -389.42537 0 1581100 -389.42537 -389.42537 -2.4303962e-06 6.1965081e-07 -6.6637651e-06 -1.2470742e-06 -389.42537 0 1581118 -389.42537 -389.42537 -7.7789975e-06 4.8026815e-06 1.6112783e-06 -2.9750952e-05 -389.42537 0 Loop time of 0.532088 on 1 procs for 686 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425272057 -389.425371841 -389.425371841 Force two-norm initial, final = 0.218193 3.66521e-08 Force max component initial, final = 0.163323 3.53345e-08 Final line search alpha, max atom move = 1 3.53345e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4475 | 0.4475 | 0.4475 | 0.0 | 84.10 Neigh | 0.0092635 | 0.0092635 | 0.0092635 | 0.0 | 1.74 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.22 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.15 Other | | 0.05726 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1581118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581118 -389.37983 -389.37983 15.366182 -35.022777 -2.7364948 83.857819 -389.37983 0 1581200 -389.38056 -389.38056 2.0564412 3.4843333 2.2995333 0.38545714 -389.38056 0 1581300 -389.38056 -389.38056 -0.00016961664 0.0037753352 -0.0039820625 -0.00030212266 -389.38056 0 1581400 -389.38056 -389.38056 -0.00059967844 -0.0011854698 0.0010482736 -0.0016618392 -389.38056 0 1581500 -389.38056 -389.38056 -9.3486953e-05 -5.6992373e-05 -0.00011155713 -0.00011191135 -389.38056 0 1581600 -389.38056 -389.38056 -1.1296714e-07 -8.7780415e-07 1.4414196e-07 3.9476078e-07 -389.38056 0 1581607 -389.38056 -389.38056 6.6652781e-08 -4.3992026e-08 3.1140121e-07 -6.7450846e-08 -389.38056 0 Loop time of 0.373322 on 1 procs for 489 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379832776 -389.380562276 -389.380562276 Force two-norm initial, final = 0.154762 5.2104e-10 Force max component initial, final = 0.0995851 3.69795e-10 Final line search alpha, max atom move = 1 3.69795e-10 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 | 81.30 Neigh | 0.0072017 | 0.0072017 | 0.0072017 | 0.0 | 1.93 Comm | 0.01211 | 0.01211 | 0.01211 | 0.0 | 3.24 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.15 Other | | 0.04983 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1581607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581607 -389.30476 -389.30476 187.73985 106.02498 53.517256 403.67732 -389.30476 0 1581700 -389.30788 -389.30788 0.30161399 -13.879679 4.1040972 10.680424 -389.30788 0 1581800 -389.30789 -389.30789 -0.13206504 -0.021954463 -0.14812187 -0.22611879 -389.30789 0 1581900 -389.30789 -389.30789 -0.039182102 0.15117802 -0.22156799 -0.047156334 -389.30789 0 1582000 -389.30789 -389.30789 0.015407697 0.011186241 0.013991496 0.021045355 -389.30789 0 1582100 -389.30789 -389.30789 -0.00014594268 -0.00015548668 9.5647177e-05 -0.00037798855 -389.30789 0 1582200 -389.30789 -389.30789 0.0001088226 0.00012287028 9.2386896e-05 0.0001112106 -389.30789 0 1582300 -389.30789 -389.30789 2.5745516e-08 2.7483104e-07 -3.8884158e-07 1.9124708e-07 -389.30789 0 1582314 -389.30789 -389.30789 1.658204e-09 3.3684184e-08 5.6252419e-08 -8.4961991e-08 -389.30789 0 Loop time of 0.496967 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304757241 -389.307892795 -389.307892795 Force two-norm initial, final = 0.544148 5.77331e-10 Force max component initial, final = 0.479398 1.31715e-10 Final line search alpha, max atom move = 1 1.31715e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40215 | 0.40215 | 0.40215 | 0.0 | 80.92 Neigh | 0.0236 | 0.0236 | 0.0236 | 0.0 | 4.75 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 3.49 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.14 Other | | 0.053 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1582314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582314 -389.20929 -389.20929 300.0649 180.71591 82.298952 637.17984 -389.20929 0 1582400 -389.21512 -389.21512 -22.260444 -1.0089591 -11.966669 -53.805704 -389.21512 0 1582500 -389.21515 -389.21515 7.801255 8.4364491 8.5926316 6.3746843 -389.21515 0 1582600 -389.21515 -389.21515 0.12303482 0.03213807 0.43269219 -0.095725799 -389.21515 0 1582700 -389.21515 -389.21515 -0.0090100628 -0.0086460864 -0.013219364 -0.0051647382 -389.21515 0 1582800 -389.21515 -389.21515 0.00012316319 0.0010479485 0.00028668726 -0.0009651462 -389.21515 0 1582823 -389.21515 -389.21515 -2.1323518e-05 0.00023709223 4.8918403e-05 -0.00034998119 -389.21515 0 Loop time of 0.391739 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 = -389.209285684 -389.215147799 -389.215147799 Force two-norm initial, final = 0.843416 1.78178e-06 Force max component initial, final = 0.756888 4.15705e-07 Final line search alpha, max atom move = 1 4.15705e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3012 | 0.3012 | 0.3012 | 0.0 | 76.89 Neigh | 0.034262 | 0.034262 | 0.034262 | 0.0 | 8.75 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 3.71 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.14 Other | | 0.04111 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582823 -389.09973 -389.09973 319.65191 128.06331 66.69019 764.20222 -389.09973 0 1582900 -389.10735 -389.10735 39.728822 16.075265 62.903213 40.207988 -389.10735 0 1583000 -389.10748 -389.10748 3.2544419 3.0312818 4.0629095 2.6691345 -389.10748 0 1583100 -389.10748 -389.10748 0.10249478 -1.3844064 0.8838996 0.80799109 -389.10748 0 1583200 -389.10748 -389.10748 0.22948065 2.1528255 -0.83134305 -0.6330405 -389.10748 0 1583300 -389.10748 -389.10748 0.0015338372 -0.033967621 -0.047571176 0.086140309 -389.10748 0 1583400 -389.10748 -389.10748 0.0032754496 0.0068765611 -0.0044955218 0.0074453096 -389.10748 0 1583500 -389.10748 -389.10748 -1.2703667e-05 -9.5325018e-05 -6.9834388e-05 0.0001270484 -389.10748 0 1583600 -389.10748 -389.10748 4.0536809e-05 2.4425557e-05 5.2668353e-05 4.4516518e-05 -389.10748 0 1583700 -389.10748 -389.10748 -1.2826241e-08 -1.9128946e-07 6.9834316e-08 8.2976424e-08 -389.10748 0 1583780 -389.10748 -389.10748 6.9239536e-09 1.2127172e-08 6.4388115e-09 2.2058771e-09 -389.10748 0 Loop time of 0.674428 on 1 procs for 957 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099733498 -389.107479712 -389.107479712 Force two-norm initial, final = 0.978102 1.66522e-11 Force max component initial, final = 0.908134 1.44216e-11 Final line search alpha, max atom move = 1 1.44216e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53996 | 0.53996 | 0.53996 | 0.0 | 80.06 Neigh | 0.037024 | 0.037024 | 0.037024 | 0.0 | 5.49 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 3.61 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.14 Other | | 0.07199 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 Neighbor list builds = 94 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 : 1583780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583780 -388.98369 -388.98369 409.40315 207.20603 137.09732 883.90611 -388.98369 0 1583800 -388.99244 -388.99244 -151.26932 -99.879108 -25.36053 -328.56832 -388.99244 0 1583900 -388.99396 -388.99396 14.602014 15.03475 15.802486 12.968807 -388.99396 0 1584000 -388.99404 -388.99404 -1.3069296 -1.4901214 -1.0306604 -1.400007 -388.99404 0 1584100 -388.99404 -388.99404 -0.30053105 0.081921908 -0.57488268 -0.40863237 -388.99404 0 1584200 -388.99404 -388.99404 -0.0018594255 -0.035031516 -0.012556408 0.042009648 -388.99404 0 1584300 -388.99404 -388.99404 -0.00067420087 0.0072579059 -0.0051397086 -0.0041407999 -388.99404 0 1584400 -388.99404 -388.99404 -0.0017500071 -0.024950293 0.024088132 -0.0043878603 -388.99404 0 1584500 -388.99404 -388.99404 -4.193191e-05 -0.00101354 0.00072137459 0.00016636965 -388.99404 0 1584600 -388.99404 -388.99404 -0.00015339648 -0.00015469326 -0.00016080238 -0.0001446938 -388.99404 0 1584682 -388.99404 -388.99404 1.3360541e-05 1.4852825e-05 1.2830436e-05 1.2398361e-05 -388.99404 0 Loop time of 0.662281 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 = -388.983689866 -388.994036162 -388.994036162 Force two-norm initial, final = 1.14505 2.76963e-08 Force max component initial, final = 1.05088 1.76758e-08 Final line search alpha, max atom move = 1 1.76758e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52462 | 0.52462 | 0.52462 | 0.0 | 79.21 Neigh | 0.041221 | 0.041221 | 0.041221 | 0.0 | 6.22 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 3.63 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.15 Other | | 0.07123 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 104 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 : 1584682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584682 -388.87613 -388.87613 519.97138 334.78472 238.44467 986.68476 -388.87613 0 1584700 -388.8866 -388.8866 -57.503546 -33.282657 -55.734696 -83.493283 -388.8866 0 1584800 -388.88857 -388.88857 6.5762133 9.9863632 5.8396007 3.902676 -388.88857 0 1584900 -388.88868 -388.88868 -1.5951147 0.11994677 -3.6998657 -1.2054252 -388.88868 0 1585000 -388.88868 -388.88868 -0.57621177 -0.31850263 -0.99339519 -0.41673751 -388.88868 0 1585100 -388.88868 -388.88868 0.028075455 0.0082177914 -0.015173529 0.091182103 -388.88868 0 1585200 -388.88868 -388.88868 0.19983295 0.080324291 0.16086908 0.35830546 -388.88868 0 1585278 -388.88868 -388.88868 0.035036541 0.072316968 -0.043834288 0.076626944 -388.88868 0 Loop time of 0.463914 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.876134864 -388.888680666 -388.888680666 Force two-norm initial, final = 1.3205 0.000148589 Force max component initial, final = 1.17394 9.11792e-05 Final line search alpha, max atom move = 1 9.11792e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36085 | 0.36085 | 0.36085 | 0.0 | 77.78 Neigh | 0.034521 | 0.034521 | 0.034521 | 0.0 | 7.44 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.74 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.14 Other | | 0.05046 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 92 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 : 1585278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585278 -388.78802 -388.78802 428.04775 343.01537 136.22042 804.90747 -388.78802 0 1585300 -388.79667 -388.79667 -20.810284 -49.282508 -40.046549 26.898204 -388.79667 0 1585400 -388.79796 -388.79796 -9.1970572 -3.6140087 -13.529013 -10.44815 -388.79796 0 1585500 -388.798 -388.798 0.14131025 -0.33462045 -0.38504167 1.1435929 -388.798 0 1585600 -388.798 -388.798 -0.47669933 0.27338894 -1.0191101 -0.6843768 -388.798 0 1585700 -388.798 -388.798 -0.048280868 -0.047888242 -0.12905543 0.032101074 -388.798 0 1585800 -388.798 -388.798 -5.5478044e-05 -0.00013926866 -2.806207e-05 8.9659439e-07 -388.798 0 1585813 -388.798 -388.798 0.00055186419 0.00031302821 0.00067386111 0.00066870324 -388.798 0 Loop time of 0.431872 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.788021998 -388.798000837 -388.798000837 Force two-norm initial, final = 1.09836 1.21665e-06 Force max component initial, final = 0.958537 8.03174e-07 Final line search alpha, max atom move = 1 8.03174e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31726 | 0.31726 | 0.31726 | 0.0 | 73.46 Neigh | 0.053388 | 0.053388 | 0.053388 | 0.0 | 12.36 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 3.86 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.13 Other | | 0.04384 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 145 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585813 -388.71304 -388.71304 365.75899 290.6502 114.8008 691.82595 -388.71304 0 1585900 -388.72181 -388.72181 2.2799686 8.7872231 6.4555475 -8.4028648 -388.72181 0 1586000 -388.72218 -388.72218 0.2560762 0.54852392 0.5286888 -0.30898411 -388.72218 0 1586100 -388.72219 -388.72219 -0.98923648 -1.7237442 -0.070600886 -1.1733644 -388.72219 0 1586200 -388.72219 -388.72219 0.20719981 0.30282507 0.11931985 0.1994545 -388.72219 0 1586300 -388.72219 -388.72219 0.0017323915 0.0070214723 0.0082921932 -0.010116491 -388.72219 0 1586400 -388.72219 -388.72219 -8.2703076e-05 0.00016633731 -0.001556123 0.0011416765 -388.72219 0 1586500 -388.72219 -388.72219 -4.3742981e-07 -3.0216288e-06 4.1565682e-06 -2.4472288e-06 -388.72219 0 1586600 -388.72219 -388.72219 1.541822e-07 2.1375592e-07 -4.2830252e-09 2.5307371e-07 -388.72219 0 1586700 -388.72219 -388.72219 -2.4521216e-08 2.6390235e-09 -3.5473429e-08 -4.0729243e-08 -388.72219 0 1586744 -388.72219 -388.72219 -1.2582098e-08 5.4822544e-09 -2.0455344e-08 -2.2773205e-08 -388.72219 0 Loop time of 0.675296 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713039584 -388.722185981 -388.722185981 Force two-norm initial, final = 0.942155 3.77119e-11 Force max component initial, final = 0.82454 2.714e-11 Final line search alpha, max atom move = 1 2.714e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52685 | 0.52685 | 0.52685 | 0.0 | 78.02 Neigh | 0.050174 | 0.050174 | 0.050174 | 0.0 | 7.43 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 3.70 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.14 Other | | 0.07217 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586744 -388.6565 -388.6565 318.96852 289.72137 108.01625 559.16794 -388.6565 0 1586800 -388.66552 -388.66552 26.667372 38.475262 13.26378 28.263075 -388.66552 0 1586900 -388.66626 -388.66626 -5.5850979 2.2263063 -3.936842 -15.044758 -388.66626 0 1587000 -388.6663 -388.6663 -0.75189548 4.4121987 -1.7058088 -4.9620763 -388.6663 0 1587100 -388.6663 -388.6663 -1.2422928 -1.3281694 -1.3023929 -1.0963159 -388.6663 0 1587200 -388.6663 -388.6663 -0.081988614 0.068672664 -0.12463486 -0.19000364 -388.6663 0 1587300 -388.6663 -388.6663 -0.1642318 -0.13475926 -0.19820425 -0.1597319 -388.6663 0 1587400 -388.6663 -388.6663 -0.1778224 -0.15251575 -0.18421 -0.19674146 -388.6663 0 1587500 -388.6663 -388.6663 -0.13390253 -0.18212204 -0.15650553 -0.063080036 -388.6663 0 1587600 -388.6663 -388.6663 0.046255425 0.067696584 0.11719198 -0.046122292 -388.6663 0 1587700 -388.6663 -388.6663 -0.006255581 0.0049267863 -0.0058344544 -0.017859075 -388.6663 0 1587800 -388.6663 -388.6663 -0.024075662 -0.023424368 -0.02525538 -0.023547238 -388.6663 0 1587880 -388.6663 -388.6663 9.2969329e-05 0.0008141751 -0.00013504793 -0.00040021919 -388.6663 0 Loop time of 0.798116 on 1 procs for 1136 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656502178 -388.666299411 -388.666299411 Force two-norm initial, final = 0.793482 2.08676e-06 Force max component initial, final = 0.667011 9.72285e-07 Final line search alpha, max atom move = 1 9.72285e-07 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63262 | 0.63262 | 0.63262 | 0.0 | 79.26 Neigh | 0.048602 | 0.048602 | 0.048602 | 0.0 | 6.09 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.15 Other | | 0.08623 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14233 ave 14233 max 14233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14233 Ave neighs/atom = 122.698 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587880 -388.6226 -388.6226 222.17379 263.78967 55.434354 347.29736 -388.6226 0 1587900 -388.62721 -388.62721 -187.66689 -359.17446 -25.125918 -178.70029 -388.62721 0 1588000 -388.62847 -388.62847 -0.075165638 -4.7585495 0.34791765 4.1851349 -388.62847 0 1588100 -388.62848 -388.62848 -1.1324945 1.1923754 -0.14020563 -4.4496534 -388.62848 0 1588200 -388.62848 -388.62848 0.27013877 0.36759405 0.23955343 0.20326884 -388.62848 0 1588300 -388.62848 -388.62848 0.010183722 0.010923774 0.009492484 0.010134908 -388.62848 0 1588400 -388.62848 -388.62848 -7.3206983e-05 -0.00048818098 3.209599e-05 0.00023646404 -388.62848 0 1588469 -388.62848 -388.62848 -7.7086606e-06 -6.0551792e-05 4.9586155e-06 3.2467195e-05 -388.62848 0 Loop time of 0.413571 on 1 procs for 589 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 = -388.622597178 -388.628484558 -388.628484558 Force two-norm initial, final = 0.549247 1.06309e-07 Force max component initial, final = 0.414733 7.2354e-08 Final line search alpha, max atom move = 1 7.2354e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32902 | 0.32902 | 0.32902 | 0.0 | 79.56 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 5.96 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 3.62 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.15 Other | | 0.04424 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588469 -388.60173 -388.60173 267.98587 353.16741 12.818113 437.9721 -388.60173 0 1588500 -388.60652 -388.60652 49.661231 298.31682 -293.19481 143.86169 -388.60652 0 1588600 -388.60852 -388.60852 -38.159898 -20.165888 -61.809582 -32.504224 -388.60852 0 1588700 -388.6089 -388.6089 -9.6102101 -9.5354499 -10.542799 -8.752381 -388.6089 0 1588800 -388.60891 -388.60891 0.0039704385 -0.016414345 -0.023635804 0.051961465 -388.60891 0 1588900 -388.60891 -388.60891 0.067069769 -0.00014329925 0.16012058 0.041232025 -388.60891 0 1589000 -388.60891 -388.60891 -0.00085183057 -0.0037256166 -0.0080413825 0.0092115074 -388.60891 0 1589100 -388.60891 -388.60891 -4.3974524e-05 -0.00017834876 -0.00012473404 0.00017115923 -388.60891 0 1589200 -388.60891 -388.60891 -1.403116e-05 -1.2079581e-05 -1.3131525e-05 -1.6882374e-05 -388.60891 0 1589249 -388.60891 -388.60891 -2.1517228e-07 -2.5621026e-07 -2.0013916e-07 -1.8916743e-07 -388.60891 0 Loop time of 0.532379 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601734172 -388.60890604 -388.60890604 Force two-norm initial, final = 0.687371 7.97905e-10 Force max component initial, final = 0.523416 3.06546e-10 Final line search alpha, max atom move = 1 3.06546e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44098 | 0.44098 | 0.44098 | 0.0 | 82.83 Neigh | 0.012264 | 0.012264 | 0.012264 | 0.0 | 2.30 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 3.43 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.15 Other | | 0.05992 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 33 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 : 1589249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589249 -388.60548 -388.60548 185.81889 203.2241 26.662056 327.57053 -388.60548 0 1589300 -388.61384 -388.61384 77.447463 -155.76319 347.22054 40.885036 -388.61384 0 1589400 -388.61593 -388.61593 -2.9018336 5.1097762 -10.130719 -3.684558 -388.61593 0 1589500 -388.61642 -388.61642 0.26475909 2.2708561 -1.3127562 -0.16382266 -388.61642 0 1589600 -388.61642 -388.61642 -1.3434062 -1.2080961 -1.4221236 -1.399999 -388.61642 0 1589700 -388.61642 -388.61642 -0.13698939 -0.16567093 -0.1264461 -0.11885114 -388.61642 0 1589800 -388.61642 -388.61642 -0.080087153 -0.1478121 -0.038367279 -0.054082077 -388.61642 0 1589900 -388.61642 -388.61642 -0.066711506 -0.028114266 -0.10493574 -0.06708451 -388.61642 0 1590000 -388.61642 -388.61642 0.00014019393 0.00017119378 0.00027816447 -2.8776441e-05 -388.61642 0 1590100 -388.61642 -388.61642 -1.983471e-07 2.216996e-06 1.3665635e-07 -2.9486936e-06 -388.61642 0 1590172 -388.61642 -388.61642 9.7702998e-08 1.2892993e-07 -6.085521e-08 2.2503427e-07 -388.61642 0 Loop time of 0.701686 on 1 procs for 923 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60547564 -388.616421655 -388.616421655 Force two-norm initial, final = 0.470522 4.5247e-10 Force max component initial, final = 0.392046 2.69254e-10 Final line search alpha, max atom move = 1 2.69254e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5459 | 0.5459 | 0.5459 | 0.0 | 77.80 Neigh | 0.051373 | 0.051373 | 0.051373 | 0.0 | 7.32 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 3.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.15 Other | | 0.07697 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 130 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 : 1590172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590172 -388.61971 -388.61971 96.890716 85.490743 79.058214 126.12319 -388.61971 0 1590200 -388.62004 -388.62004 -7.7060628 -7.3078495 -7.0810038 -8.7293351 -388.62004 0 1590300 -388.62017 -388.62017 -0.22461764 -0.23933132 -0.21829133 -0.21623026 -388.62017 0 1590400 -388.62017 -388.62017 -0.86490029 0.16763689 -1.1524181 -1.6099197 -388.62017 0 1590500 -388.62017 -388.62017 -0.15464034 -0.14901598 -0.10977239 -0.20513264 -388.62017 0 1590600 -388.62017 -388.62017 0.011553877 0.091988581 -0.032453557 -0.024873393 -388.62017 0 1590700 -388.62017 -388.62017 0.0010605286 0.0013357374 0.00053277863 0.0013130699 -388.62017 0 1590800 -388.62017 -388.62017 0.00025252917 0.00022410699 0.00028616226 0.00024731825 -388.62017 0 1590899 -388.62017 -388.62017 2.7254652e-06 6.0761252e-06 -5.115814e-07 2.6118519e-06 -388.62017 0 Loop time of 0.554014 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619711151 -388.620171257 -388.620171257 Force two-norm initial, final = 0.20893 8.51077e-09 Force max component initial, final = 0.151229 7.28766e-09 Final line search alpha, max atom move = 1 7.28766e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44148 | 0.44148 | 0.44148 | 0.0 | 79.69 Neigh | 0.027621 | 0.027621 | 0.027621 | 0.0 | 4.99 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 3.66 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.14 Other | | 0.06371 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1590899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590899 -388.61924 -388.61924 -34.162184 -27.14086 -35.653454 -39.69224 -388.61924 0 1590900 -388.61924 -388.61924 -0.53786991 5.0764265 -1.0113192 -5.678717 -388.61924 0 1591000 -388.61928 -388.61928 0.069168299 0.10071475 -0.057838979 0.16462913 -388.61928 0 1591100 -388.61928 -388.61928 0.025441663 0.022539025 0.026492864 0.0272931 -388.61928 0 1591200 -388.61928 -388.61928 0.021086021 0.021860747 0.0012306564 0.040166659 -388.61928 0 1591300 -388.61928 -388.61928 0.00046761811 0.008394475 0.008425301 -0.015416922 -388.61928 0 1591400 -388.61928 -388.61928 5.8969012e-06 -4.4705196e-06 1.469152e-05 7.4697031e-06 -388.61928 0 1591500 -388.61928 -388.61928 2.9000078e-07 8.5893146e-07 -2.8384817e-07 2.9491906e-07 -388.61928 0 1591600 -388.61928 -388.61928 1.981479e-08 1.4065439e-08 -6.2064597e-08 1.0744353e-07 -388.61928 0 1591645 -388.61928 -388.61928 2.546752e-08 1.7851917e-08 3.8648476e-08 1.9902167e-08 -388.61928 0 Loop time of 0.534851 on 1 procs for 746 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619235943 -388.619276115 -388.619276115 Force two-norm initial, final = 0.0726557 7.41709e-11 Force max component initial, final = 0.0476084 4.63535e-11 Final line search alpha, max atom move = 1 4.63535e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44429 | 0.44429 | 0.44429 | 0.0 | 83.07 Neigh | 0.0075486 | 0.0075486 | 0.0075486 | 0.0 | 1.41 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 3.51 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.16 Other | | 0.06322 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1591645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591645 -388.61305 -388.61305 -149.74017 -122.94407 -114.63937 -211.63707 -388.61305 0 1591700 -388.61541 -388.61541 14.401769 4.8433061 14.741157 23.620845 -388.61541 0 1591800 -388.61584 -388.61584 -35.79528 -41.649762 -22.350356 -43.385721 -388.61584 0 1591900 -388.61599 -388.61599 8.1326254 11.294923 6.2573094 6.8456438 -388.61599 0 1592000 -388.616 -388.616 -0.017474774 -0.1455447 0.030788441 0.062331939 -388.616 0 1592100 -388.616 -388.616 0.13822392 0.082030437 0.23786668 0.094774649 -388.616 0 1592200 -388.616 -388.616 0.0039834289 0.0012432544 0.0011817618 0.0095252706 -388.616 0 1592300 -388.616 -388.616 0.016017811 0.016404495 0.017449909 0.014199028 -388.616 0 1592400 -388.616 -388.616 -0.00020898524 0.00075557225 -4.9306863e-06 -0.0013775973 -388.616 0 1592500 -388.616 -388.616 5.102839e-05 4.9931178e-05 7.06375e-05 3.2516492e-05 -388.616 0 1592600 -388.616 -388.616 7.6073753e-09 -1.8376243e-06 -1.14776e-07 1.9752224e-06 -388.616 0 1592700 -388.616 -388.616 -3.2815039e-08 -2.94386e-08 -3.470444e-08 -3.4302077e-08 -388.616 0 1592744 -388.616 -388.616 2.2614535e-10 -4.6878673e-10 3.1080446e-09 -1.9608218e-09 -388.616 0 Loop time of 0.807244 on 1 procs for 1099 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613051767 -388.615996946 -388.615996946 Force two-norm initial, final = 0.328365 8.04688e-12 Force max component initial, final = 0.253822 3.7235e-12 Final line search alpha, max atom move = 1 3.7235e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64299 | 0.64299 | 0.64299 | 0.0 | 79.65 Neigh | 0.044482 | 0.044482 | 0.044482 | 0.0 | 5.51 Comm | 0.02938 | 0.02938 | 0.02938 | 0.0 | 3.64 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.14 Other | | 0.08902 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 121 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592744 -388.61264 -388.61264 -247.14696 -248.98614 -102.24781 -390.20692 -388.61264 0 1592800 -388.61728 -388.61728 21.330451 12.004321 33.041951 18.945081 -388.61728 0 1592900 -388.61805 -388.61805 1.8762068 -1.3082108 6.3606925 0.57613855 -388.61805 0 1593000 -388.61807 -388.61807 -0.16187749 -0.22219219 -0.33842481 0.074984514 -388.61807 0 1593100 -388.61807 -388.61807 0.21257728 0.32145283 0.10586389 0.21041511 -388.61807 0 1593200 -388.61807 -388.61807 0.028563413 0.01688921 0.030233318 0.03856771 -388.61807 0 1593300 -388.61807 -388.61807 1.5244139e-05 9.7195122e-07 0.00012554737 -8.0786905e-05 -388.61807 0 1593400 -388.61807 -388.61807 1.8970516e-07 8.1670498e-07 -6.4765152e-07 4.0006203e-07 -388.61807 0 1593500 -388.61807 -388.61807 -9.89846e-08 -1.3413454e-07 -1.1167491e-07 -5.1144353e-08 -388.61807 0 1593600 -388.61807 -388.61807 -1.2630346e-08 -1.2535863e-08 -1.2752052e-08 -1.2603122e-08 -388.61807 0 1593700 -388.61807 -388.61807 6.9147089e-09 6.4632879e-09 8.3876976e-09 5.8931413e-09 -388.61807 0 1593724 -388.61807 -388.61807 -8.0961152e-09 -5.8592849e-09 -1.5479353e-08 -2.9497076e-09 -388.61807 0 Loop time of 0.727731 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612637595 -388.618072411 -388.618072411 Force two-norm initial, final = 0.576401 2.02682e-11 Force max component initial, final = 0.467475 1.85213e-11 Final line search alpha, max atom move = 1 1.85213e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57177 | 0.57177 | 0.57177 | 0.0 | 78.57 Neigh | 0.0481 | 0.0481 | 0.0481 | 0.0 | 6.61 Comm | 0.027039 | 0.027039 | 0.027039 | 0.0 | 3.72 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.14 Other | | 0.07963 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 118 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 : 1593724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593724 -388.62996 -388.62996 -339.8912 -418.11488 -81.231353 -520.32736 -388.62996 0 1593800 -388.63857 -388.63857 10.811493 14.970024 5.4650434 11.999412 -388.63857 0 1593900 -388.63942 -388.63942 0.055446618 0.19764454 -0.029211399 -0.0020932811 -388.63942 0 1594000 -388.63943 -388.63943 0.014290675 0.022924544 0.029027605 -0.0090801226 -388.63943 0 1594100 -388.63943 -388.63943 0.063458247 0.39199143 -0.29419551 0.092578812 -388.63943 0 1594200 -388.63943 -388.63943 0.053391639 -0.0065159919 0.04617209 0.12051882 -388.63943 0 1594300 -388.63943 -388.63943 -0.00015694684 -0.0001496478 -3.5018124e-06 -0.00031769091 -388.63943 0 1594400 -388.63943 -388.63943 -2.3455474e-05 -2.5391813e-05 -2.8455983e-05 -1.6518627e-05 -388.63943 0 1594500 -388.63943 -388.63943 -5.7308636e-06 -2.7394193e-06 -6.8765803e-06 -7.5765913e-06 -388.63943 0 1594600 -388.63943 -388.63943 -8.7359862e-07 -4.3881199e-06 2.0026122e-07 1.5670628e-06 -388.63943 0 1594700 -388.63943 -388.63943 1.7813512e-07 2.5089707e-07 1.6537369e-07 1.1813461e-07 -388.63943 0 1594800 -388.63943 -388.63943 3.841295e-08 3.1353378e-08 4.261302e-08 4.1272452e-08 -388.63943 0 1594803 -388.63943 -388.63943 2.6022959e-08 3.4571084e-08 2.3356753e-08 2.0141041e-08 -388.63943 0 Loop time of 0.767934 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.629956517 -388.639426959 -388.639426959 Force two-norm initial, final = 0.818643 5.65636e-11 Force max component initial, final = 0.622679 4.13228e-11 Final line search alpha, max atom move = 1 4.13228e-11 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6122 | 0.6122 | 0.6122 | 0.0 | 79.72 Neigh | 0.041495 | 0.041495 | 0.041495 | 0.0 | 5.40 Comm | 0.027961 | 0.027961 | 0.027961 | 0.0 | 3.64 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.15 Other | | 0.08493 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594803 -388.67335 -388.67335 -323.23478 -285.75452 -87.139479 -596.81035 -388.67335 0 1594900 -388.68307 -388.68307 41.647651 58.796923 -9.8526094 75.998638 -388.68307 0 1595000 -388.68358 -388.68358 -0.26650371 -0.4484962 -0.45616578 0.10515084 -388.68358 0 1595100 -388.68359 -388.68359 1.103278 1.2377374 1.9371083 0.1349882 -388.68359 0 1595200 -388.68359 -388.68359 -0.14922246 0.057892025 -0.014521609 -0.49103779 -388.68359 0 1595300 -388.68359 -388.68359 0.098884118 0.00050357636 0.34267207 -0.046523294 -388.68359 0 1595400 -388.68359 -388.68359 0.035335283 0.05564892 -0.0035237825 0.053880711 -388.68359 0 1595500 -388.68359 -388.68359 0.0021421979 -0.00050904459 0.0043135013 0.0026221369 -388.68359 0 1595600 -388.68359 -388.68359 0.00045125942 0.00071835802 0.00060198759 3.3432645e-05 -388.68359 0 1595700 -388.68359 -388.68359 -1.3168425e-05 0.00017051207 0.00014540365 -0.000355421 -388.68359 0 1595800 -388.68359 -388.68359 -0.00051855754 -0.00040525052 -0.00061727616 -0.00053314594 -388.68359 0 1595900 -388.68359 -388.68359 1.5205263e-06 -1.58163e-06 6.5254065e-06 -3.8219759e-07 -388.68359 0 1596000 -388.68359 -388.68359 -3.7293073e-09 1.3240342e-09 -1.2115772e-08 -3.9618446e-10 -388.68359 0 1596027 -388.68359 -388.68359 1.9092885e-08 3.1491239e-08 1.5088764e-07 -1.2510022e-07 -388.68359 0 Loop time of 0.875807 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673351262 -388.683592095 -388.683592095 Force two-norm initial, final = 0.817107 2.39031e-10 Force max component initial, final = 0.713237 1.8004e-10 Final line search alpha, max atom move = 1 1.8004e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70781 | 0.70781 | 0.70781 | 0.0 | 80.82 Neigh | 0.035706 | 0.035706 | 0.035706 | 0.0 | 4.08 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 3.58 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.15 Other | | 0.09942 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 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 : 1596027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596027 -388.74032 -388.74032 -260.13374 -252.12435 -112.51965 -415.75722 -388.74032 0 1596100 -388.74905 -388.74905 10.514639 21.574188 -34.939648 44.909378 -388.74905 0 1596200 -388.74951 -388.74951 -0.06550175 4.4061049 -7.1430171 2.5404069 -388.74951 0 1596300 -388.74951 -388.74951 -0.99885855 -0.23680883 -1.0818821 -1.6778847 -388.74951 0 1596400 -388.74952 -388.74952 0.8813114 0.93269524 0.93006087 0.7811781 -388.74952 0 1596500 -388.74952 -388.74952 -0.0012217157 -0.0040194889 5.6560375e-05 0.0002977815 -388.74952 0 1596600 -388.74952 -388.74952 -0.00039199967 5.013493e-05 -0.00066370922 -0.00056242474 -388.74952 0 1596700 -388.74952 -388.74952 -0.0005453412 -0.0004177336 -0.00074626906 -0.00047202093 -388.74952 0 1596795 -388.74952 -388.74952 4.4863163e-06 4.7050521e-06 3.6370808e-06 5.1168161e-06 -388.74952 0 Loop time of 0.576926 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.740315242 -388.749517758 -388.749517758 Force two-norm initial, final = 0.627595 9.53981e-09 Force max component initial, final = 0.49624 6.1083e-09 Final line search alpha, max atom move = 1 6.1083e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44861 | 0.44861 | 0.44861 | 0.0 | 77.76 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 7.61 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 3.72 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.14 Other | | 0.062 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 129 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 : 1596795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596795 -388.82444 -388.82444 -288.86891 -256.07002 -122.61473 -487.92199 -388.82444 0 1596800 -388.82879 -388.82879 227.92548 217.61315 -75.836104 541.99938 -388.82879 0 1596900 -388.83214 -388.83214 22.033236 34.433115 30.293988 1.3726044 -388.83214 0 1597000 -388.83223 -388.83223 1.9755748 0.91709579 4.1460815 0.86354705 -388.83223 0 1597100 -388.83225 -388.83225 0.045908502 -0.17772115 0.54651916 -0.23107251 -388.83225 0 1597200 -388.83225 -388.83225 -0.019392158 -0.14158558 0.060452436 0.022956671 -388.83225 0 1597300 -388.83225 -388.83225 -0.01888229 0.0070659494 -0.036589871 -0.027122948 -388.83225 0 1597400 -388.83225 -388.83225 -0.051208248 -0.037392511 -0.071922008 -0.044310225 -388.83225 0 1597422 -388.83225 -388.83225 -0.023678865 -0.02748339 -0.017235808 -0.026317397 -388.83225 0 Loop time of 0.472583 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.824439947 -388.832251098 -388.832251098 Force two-norm initial, final = 0.709705 5.07726e-05 Force max component initial, final = 0.581804 3.2748e-05 Final line search alpha, max atom move = 1 3.2748e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36383 | 0.36383 | 0.36383 | 0.0 | 76.99 Neigh | 0.039409 | 0.039409 | 0.039409 | 0.0 | 8.34 Comm | 0.017826 | 0.017826 | 0.017826 | 0.0 | 3.77 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.14 Other | | 0.05072 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 110 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 : 1597422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597422 -388.91939 -388.91939 -362.60712 -338.52498 -157.75744 -591.53894 -388.91939 0 1597500 -388.92956 -388.92956 2.4560227 3.752869 3.5730568 0.042142354 -388.92956 0 1597600 -388.93004 -388.93004 17.922611 22.115149 35.803502 -4.1508203 -388.93004 0 1597700 -388.93005 -388.93005 2.174141 3.1516121 1.9233322 1.4474786 -388.93005 0 1597800 -388.93005 -388.93005 0.11527774 -0.51106693 0.73444655 0.12245359 -388.93005 0 1597900 -388.93005 -388.93005 -0.38841749 -0.041849366 -0.13944431 -0.9839588 -388.93005 0 1598000 -388.93005 -388.93005 -0.051274427 -0.09796111 0.012047455 -0.067909624 -388.93005 0 1598100 -388.93005 -388.93005 -0.074711272 -0.0060326951 -0.12073974 -0.097361382 -388.93005 0 1598200 -388.93005 -388.93005 0.0037078239 0.0080725094 0.013006905 -0.0099559424 -388.93005 0 1598300 -388.93005 -388.93005 2.3068e-06 9.1613287e-06 4.958498e-06 -7.1994268e-06 -388.93005 0 1598400 -388.93005 -388.93005 2.3822377e-06 7.396548e-06 -3.8733093e-06 3.6234743e-06 -388.93005 0 1598497 -388.93005 -388.93005 -4.3896605e-09 -5.1581508e-08 3.2724751e-09 3.5140051e-08 -388.93005 0 Loop time of 0.791707 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.919387705 -388.930047871 -388.930047871 Force two-norm initial, final = 0.874507 8.24877e-11 Force max component initial, final = 0.704827 6.13989e-11 Final line search alpha, max atom move = 1 6.13989e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62997 | 0.62997 | 0.62997 | 0.0 | 79.57 Neigh | 0.043903 | 0.043903 | 0.043903 | 0.0 | 5.55 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 3.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.14 Other | | 0.08766 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 120 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 : 1598497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598497 -389.0385 -389.0385 -482.83625 -320.03329 -206.3348 -922.14066 -389.0385 0 1598500 -389.03947 -389.03947 467.78478 359.51748 256.79789 787.03898 -389.03947 0 1598600 -389.05214 -389.05214 -41.310976 16.07011 -104.15437 -35.84867 -389.05214 0 1598700 -389.05231 -389.05231 -2.598666 -2.5234366 -2.3955147 -2.8770467 -389.05231 0 1598800 -389.05231 -389.05231 -3.1186308 -4.451221 -0.12954832 -4.7751232 -389.05231 0 1598900 -389.05232 -389.05232 0.16163335 -0.2368048 0.74857834 -0.026873483 -389.05232 0 1599000 -389.05232 -389.05232 0.26544064 0.18424137 0.39207636 0.22000419 -389.05232 0 1599100 -389.05232 -389.05232 0.056342072 0.089297605 0.14647672 -0.066748106 -389.05232 0 1599200 -389.05232 -389.05232 0.064560944 -0.61019173 -0.1008221 0.90469666 -389.05232 0 1599300 -389.05232 -389.05232 -0.016385112 0.081907105 -0.05596156 -0.075100881 -389.05232 0 1599400 -389.05232 -389.05232 -0.02486738 -0.031980041 -0.026996658 -0.015625441 -389.05232 0 1599500 -389.05232 -389.05232 -0.00053958226 -0.00084802514 -0.00023775853 -0.00053296311 -389.05232 0 1599600 -389.05232 -389.05232 8.0437399e-07 5.5281372e-07 4.8823175e-07 1.3720765e-06 -389.05232 0 1599634 -389.05232 -389.05232 4.9032994e-06 5.6987401e-06 4.664754e-06 4.3464041e-06 -389.05232 0 Loop time of 0.837092 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038495112 -389.052316283 -389.052316283 Force two-norm initial, final = 1.22938 1.16551e-08 Force max component initial, final = 1.09758 6.77547e-09 Final line search alpha, max atom move = 1 6.77547e-09 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66132 | 0.66132 | 0.66132 | 0.0 | 79.00 Neigh | 0.049819 | 0.049819 | 0.049819 | 0.0 | 5.95 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 3.70 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.14 Other | | 0.0936 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599634 -389.17179 -389.17179 -343.82677 -136.44091 -110.09016 -784.94924 -389.17179 0 1599700 -389.18085 -389.18085 -1.3935558 -4.6968741 3.2878302 -2.7716235 -389.18085 0 1599800 -389.18104 -389.18104 5.0051645 2.1468263 6.7587606 6.1099066 -389.18104 0 1599900 -389.18105 -389.18105 0.36768304 -0.36389615 1.5667889 -0.09984363 -389.18105 0 1600000 -389.18105 -389.18105 -0.99539535 -0.91046447 -0.62434628 -1.4513753 -389.18105 0 1600100 -389.18105 -389.18105 -0.2159808 -0.025879493 -0.53415489 -0.087908017 -389.18105 0 1600200 -389.18105 -389.18105 -0.14009502 -0.23009817 -0.01351531 -0.17667157 -389.18105 0 1600300 -389.18105 -389.18105 -0.070241026 -0.11180561 -0.13981211 0.040894647 -389.18105 0 1600400 -389.18105 -389.18105 0.002927042 -0.014481494 -0.015770292 0.039032912 -389.18105 0 1600500 -389.18105 -389.18105 -0.0042598983 0.025736404 -0.029087916 -0.0094281828 -389.18105 0 1600544 -389.18105 -389.18105 0.028836555 0.025869775 0.034771002 0.025868887 -389.18105 0 Loop time of 0.684409 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171791507 -389.181049492 -389.181049492 Force two-norm initial, final = 1.00374 6.07662e-05 Force max component initial, final = 0.933364 4.1322e-05 Final line search alpha, max atom move = 1 4.1322e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5342 | 0.5342 | 0.5342 | 0.0 | 78.05 Neigh | 0.048845 | 0.048845 | 0.048845 | 0.0 | 7.14 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 3.72 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.14 Other | | 0.07477 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 128 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 : 1600544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600544 -389.29501 -389.29501 -248.36385 -50.779079 -54.865234 -639.44722 -389.29501 0 1600600 -389.30161 -389.30161 -9.0939886 -9.8914805 -9.8309622 -7.5595231 -389.30161 0 1600700 -389.30184 -389.30184 -4.3259912 -4.5760638 -1.661666 -6.7402439 -389.30184 0 1600800 -389.30184 -389.30184 0.62820948 0.35795298 1.3769538 0.14972169 -389.30184 0 1600900 -389.30184 -389.30184 0.066188786 0.053210602 0.054775532 0.090580223 -389.30184 0 Loop time of 0.328509 on 1 procs for 356 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295012926 -389.301843234 -389.301843234 Force two-norm initial, final = 0.814224 0.000168438 Force max component initial, final = 0.759903 0.000107667 Final line search alpha, max atom move = 1 0.000107667 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22621 | 0.22621 | 0.22621 | 0.0 | 68.86 Neigh | 0.056577 | 0.056577 | 0.056577 | 0.0 | 17.22 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 4.18 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.03153 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 150 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600900 -389.40301 -389.40301 -247.9348 -107.93508 -97.89892 -537.97038 -389.40301 0 1601000 -389.40835 -389.40835 -3.2076305 -10.317274 3.0399718 -2.3455892 -389.40835 0 1601100 -389.40837 -389.40837 -0.05688496 -0.85539764 0.12484676 0.55989599 -389.40837 0 1601200 -389.40837 -389.40837 0.1031892 -0.33514354 0.31285435 0.33185679 -389.40837 0 1601300 -389.40837 -389.40837 -0.00023187732 0.0056741777 0.0034293979 -0.0097992076 -389.40837 0 1601400 -389.40837 -389.40837 1.8368837e-05 -0.00010574234 -0.00034402818 0.00050487703 -389.40837 0 1601500 -389.40837 -389.40837 2.0236469e-05 3.6921992e-05 3.2847826e-05 -9.060412e-06 -389.40837 0 1601550 -389.40837 -389.40837 -5.6727436e-06 -5.8827786e-06 -1.8337266e-06 -9.3017258e-06 -389.40837 0 Loop time of 0.501114 on 1 procs for 650 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 = -389.40301142 -389.408370543 -389.408370543 Force two-norm initial, final = 0.707602 1.36271e-08 Force max component initial, final = 0.639042 1.10506e-08 Final line search alpha, max atom move = 1 1.10506e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38169 | 0.38169 | 0.38169 | 0.0 | 76.17 Neigh | 0.04359 | 0.04359 | 0.04359 | 0.0 | 8.70 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.66 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.14 Other | | 0.05669 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 100 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 : 1601550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601550 -389.49082 -389.49082 -123.02279 17.417677 -40.006363 -346.47969 -389.49082 0 1601600 -389.49331 -389.49331 -27.277864 -39.227446 -19.490524 -23.115624 -389.49331 0 1601700 -389.49338 -389.49338 -6.1091707 -4.5980511 -17.429161 3.6997002 -389.49338 0 1601800 -389.49339 -389.49339 0.37560933 0.2352028 1.0781392 -0.18651399 -389.49339 0 1601900 -389.49339 -389.49339 0.075187448 -0.0072415738 0.29722462 -0.064420704 -389.49339 0 1602000 -389.49339 -389.49339 0.001840627 0.0017215157 0.0023149571 0.0014854081 -389.49339 0 1602100 -389.49339 -389.49339 -8.7251077e-05 -0.00010613831 -9.458752e-05 -6.1027396e-05 -389.49339 0 1602200 -389.49339 -389.49339 4.7231876e-06 4.4254489e-06 5.6944877e-06 4.0496262e-06 -389.49339 0 1602300 -389.49339 -389.49339 -6.0881917e-09 -6.4353222e-09 -9.8572499e-09 -1.9720029e-09 -389.49339 0 1602400 -389.49339 -389.49339 -2.5252309e-08 -1.5043416e-08 -3.0489672e-08 -3.0223841e-08 -389.49339 0 1602411 -389.49339 -389.49339 -8.9834904e-09 -7.5076762e-09 -8.2631086e-09 -1.1179687e-08 -389.49339 0 Loop time of 0.503318 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 = -389.490817219 -389.493385271 -389.493385271 Force two-norm initial, final = 0.452283 1.98141e-11 Force max component initial, final = 0.411408 1.3277e-11 Final line search alpha, max atom move = 1 1.3277e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4121 | 0.4121 | 0.4121 | 0.0 | 81.88 Neigh | 0.021072 | 0.021072 | 0.021072 | 0.0 | 4.19 Comm | 0.017639 | 0.017639 | 0.017639 | 0.0 | 3.50 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.14 Other | | 0.05163 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602411 -389.54744 -389.54744 -49.439809 85.479831 21.688933 -255.48819 -389.54744 0 1602500 -389.54844 -389.54844 -2.2015875 3.0168906 -6.5478423 -3.0738109 -389.54844 0 1602600 -389.54845 -389.54845 -0.23983956 -0.2463988 -0.25544885 -0.21767102 -389.54845 0 1602700 -389.54845 -389.54845 -0.25041885 -0.27518344 -0.24685712 -0.22921598 -389.54845 0 1602800 -389.54845 -389.54845 -0.0086238748 0.022011011 0.023397155 -0.07127979 -389.54845 0 1602900 -389.54845 -389.54845 0.002236008 0.0027659343 0.0017611827 0.0021809071 -389.54845 0 1602987 -389.54845 -389.54845 6.7066591e-05 0.00016339131 -6.1845242e-06 4.3992986e-05 -389.54845 0 Loop time of 0.341926 on 1 procs for 576 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 = -389.547438335 -389.548448307 -389.548448307 Force two-norm initial, final = 0.336842 3.41673e-07 Force max component initial, final = 0.303303 1.93914e-07 Final line search alpha, max atom move = 1 1.93914e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27297 | 0.27297 | 0.27297 | 0.0 | 79.83 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 6.55 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 3.59 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.14 Other | | 0.03374 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602987 -389.5691 -389.5691 7.1236086 62.582643 63.856147 -105.06796 -389.5691 0 1603000 -389.56917 -389.56917 30.23023 52.469934 16.848917 21.371837 -389.56917 0 1603100 -389.56919 -389.56919 0.67631138 0.26609473 0.3023174 1.460522 -389.56919 0 1603200 -389.56919 -389.56919 0.28706888 0.14256064 0.65953598 0.059110009 -389.56919 0 1603300 -389.56919 -389.56919 0.34369205 0.43948095 -0.066815881 0.65841107 -389.56919 0 1603400 -389.56919 -389.56919 0.07466217 0.070076847 0.072030613 0.081879052 -389.56919 0 1603500 -389.56919 -389.56919 -9.7583548e-06 2.1847114e-05 -3.6405264e-05 -1.4716915e-05 -389.56919 0 1603529 -389.56919 -389.56919 0.0001738246 0.00039497036 -0.0004142201 0.00054072355 -389.56919 0 Loop time of 0.317173 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.569100501 -389.569186474 -389.569186474 Force two-norm initial, final = 0.164981 9.37621e-07 Force max component initial, final = 0.124722 6.41972e-07 Final line search alpha, max atom move = 1 6.41972e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26744 | 0.26744 | 0.26744 | 0.0 | 84.32 Neigh | 0.0042055 | 0.0042055 | 0.0042055 | 0.0 | 1.33 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 3.35 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.16 Other | | 0.0343 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 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 : 1603529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603529 -389.56008 -389.56008 89.964301 33.333972 96.330347 140.22858 -389.56008 0 1603600 -389.56039 -389.56039 -2.7465347 -3.4048712 -3.1630241 -1.6717088 -389.56039 0 1603700 -389.56039 -389.56039 0.98779792 1.176621 0.75988299 1.0268898 -389.56039 0 1603800 -389.56039 -389.56039 0.56078528 0.58918307 0.84877312 0.24439965 -389.56039 0 1603900 -389.56039 -389.56039 -0.41077521 -2.3915949 -1.0425863 2.2018556 -389.56039 0 1604000 -389.56039 -389.56039 -0.016594255 -0.041182284 0.031719325 -0.040319805 -389.56039 0 1604100 -389.56039 -389.56039 -0.016885905 0.0024480661 -0.039907692 -0.013198089 -389.56039 0 1604200 -389.56039 -389.56039 -0.00079576837 0.00032134549 -0.0039273309 0.0012186803 -389.56039 0 1604300 -389.56039 -389.56039 0.00029681346 0.00031557435 0.00027369024 0.00030117578 -389.56039 0 1604369 -389.56039 -389.56039 2.6884801e-07 -6.6178305e-06 -3.4180684e-06 1.0842443e-05 -389.56039 0 Loop time of 0.480196 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560084422 -389.560394405 -389.560394405 Force two-norm initial, final = 0.214811 1.58216e-08 Force max component initial, final = 0.166459 1.28708e-08 Final line search alpha, max atom move = 1 1.28708e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40143 | 0.40143 | 0.40143 | 0.0 | 83.60 Neigh | 0.0099626 | 0.0099626 | 0.0099626 | 0.0 | 2.07 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 3.46 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.15 Other | | 0.05134 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1604369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604369 -389.52745 -389.52745 92.662392 -2.356722 80.8761 199.4678 -389.52745 0 1604400 -389.52819 -389.52819 -6.7729584 -0.30016952 -5.8107773 -14.207929 -389.52819 0 1604500 -389.52823 -389.52823 -1.9596875 -3.2131565 -1.7113972 -0.95450891 -389.52823 0 1604600 -389.52823 -389.52823 -2.109156 -2.825538 -2.3422963 -1.1596338 -389.52823 0 1604700 -389.52823 -389.52823 -2.1812275 -2.9592207 -1.3559693 -2.2284925 -389.52823 0 1604800 -389.52823 -389.52823 -0.19072122 -0.25602159 -0.15350584 -0.16263622 -389.52823 0 1604900 -389.52823 -389.52823 -0.0043398033 -0.077050238 0.073583222 -0.0095523936 -389.52823 0 1605000 -389.52823 -389.52823 0.00696705 0.018076217 0.010013355 -0.0071884224 -389.52823 0 1605100 -389.52823 -389.52823 0.0021690079 -0.0010746395 -0.00044905023 0.0080307134 -389.52823 0 1605115 -389.52823 -389.52823 -0.00018478361 -0.00034688888 -0.0019472607 0.0017397987 -389.52823 0 Loop time of 0.444856 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527451872 -389.528233585 -389.528233585 Force two-norm initial, final = 0.273574 3.22698e-06 Force max component initial, final = 0.236806 2.31201e-06 Final line search alpha, max atom move = 1 2.31201e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36516 | 0.36516 | 0.36516 | 0.0 | 82.09 Neigh | 0.016145 | 0.016145 | 0.016145 | 0.0 | 3.63 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 3.51 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.14 Other | | 0.04719 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1605115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605115 -389.47966 -389.47966 57.52046 -64.689849 48.851189 188.40004 -389.47966 0 1605200 -389.4805 -389.4805 -2.790328 -3.2260008 -2.678617 -2.4663663 -389.4805 0 1605300 -389.4805 -389.4805 -0.044537695 -0.059213812 -0.4829351 0.40853583 -389.4805 0 1605400 -389.4805 -389.4805 0.056886184 0.54063666 -0.65036068 0.28038257 -389.4805 0 1605500 -389.4805 -389.4805 0.15675174 0.30840897 -0.044767455 0.2066137 -389.4805 0 1605600 -389.48051 -389.48051 0.0050772377 0.0057065436 0.0030384917 0.0064866779 -389.48051 0 1605693 -389.48051 -389.48051 -0.00026795248 -9.2226834e-05 -0.00017996373 -0.00053166688 -389.48051 0 Loop time of 0.356577 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 = -389.4796624 -389.480505003 -389.480505003 Force two-norm initial, final = 0.266676 1.5493e-06 Force max component initial, final = 0.223697 6.31207e-07 Final line search alpha, max atom move = 1 6.31207e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29405 | 0.29405 | 0.29405 | 0.0 | 82.46 Neigh | 0.011147 | 0.011147 | 0.011147 | 0.0 | 3.13 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 3.49 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.15 Other | | 0.03832 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605693 -389.42465 -389.42465 60.425162 -101.04986 42.075928 240.24941 -389.42465 0 1605700 -389.42538 -389.42538 43.701567 -5.583735 59.117408 77.571029 -389.42538 0 1605800 -389.42565 -389.42565 0.48243553 2.4226417 -1.464679 0.48934392 -389.42565 0 1605900 -389.42566 -389.42566 -0.60719087 -0.64500277 -0.62583096 -0.55073888 -389.42566 0 1606000 -389.42566 -389.42566 0.11878019 0.12443836 0.10045768 0.13144453 -389.42566 0 1606100 -389.42566 -389.42566 6.811882e-05 0.00034492413 -0.00022382789 8.3260222e-05 -389.42566 0 1606200 -389.42566 -389.42566 2.506775e-08 -1.460238e-07 1.1524031e-07 1.0598673e-07 -389.42566 0 1606300 -389.42566 -389.42566 -6.557129e-09 -1.0635129e-07 -1.907177e-08 1.0575167e-07 -389.42566 0 1606361 -389.42566 -389.42566 6.9577067e-09 5.0053733e-09 8.4231346e-09 7.4446122e-09 -389.42566 0 Loop time of 0.39614 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 = -389.42464703 -389.425657508 -389.425657508 Force two-norm initial, final = 0.333968 1.64489e-11 Force max component initial, final = 0.285287 1.00033e-11 Final line search alpha, max atom move = 1 1.00033e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32834 | 0.32834 | 0.32834 | 0.0 | 82.88 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 2.95 Comm | 0.013633 | 0.013633 | 0.013633 | 0.0 | 3.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.15 Other | | 0.04176 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606361 -389.47975 -389.47975 -51.857092 -5.8828854 59.669192 -209.35758 -389.47975 0 1606400 -389.48067 -389.48067 -3.9156195 13.422082 -22.666952 -2.5019881 -389.48067 0 1606500 -389.48071 -389.48071 4.0715798 7.8557802 -0.0924496 4.4514089 -389.48071 0 1606600 -389.48072 -389.48072 -0.018791034 -0.039581815 -0.017279195 0.00048790641 -389.48072 0 1606700 -389.48072 -389.48072 -0.049851491 -0.041755568 -0.060431182 -0.047367723 -389.48072 0 1606800 -389.48072 -389.48072 0.0014646779 0.00064706753 0.002056935 0.0016900313 -389.48072 0 1606900 -389.48072 -389.48072 -0.0001597565 -0.00016214698 -0.00016725673 -0.00014986578 -389.48072 0 1607000 -389.48072 -389.48072 2.2051553e-06 2.1276414e-06 1.4444469e-05 -9.9566446e-06 -389.48072 0 1607100 -389.48072 -389.48072 -2.9398579e-08 3.6901189e-08 -1.3216907e-07 7.0721443e-09 -389.48072 0 1607200 -389.48072 -389.48072 1.4504336e-09 4.2084451e-09 -2.7454315e-09 2.8882871e-09 -389.48072 0 1607205 -389.48072 -389.48072 -5.3204116e-09 -5.6217424e-09 7.7955557e-10 -1.1119048e-08 -389.48072 0 Loop time of 0.477915 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479750146 -389.480716574 -389.480716574 Force two-norm initial, final = 0.28013 1.70411e-11 Force max component initial, final = 0.24863 1.32069e-11 Final line search alpha, max atom move = 1 1.32069e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40347 | 0.40347 | 0.40347 | 0.0 | 84.42 Neigh | 0.0070486 | 0.0070486 | 0.0070486 | 0.0 | 1.47 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.38 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.15 Other | | 0.0504 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1607205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607205 -389.43095 -389.43095 1.0663903 -181.88131 15.600934 169.47954 -389.43095 0 1607300 -389.43145 -389.43145 -1.2677803 2.5674978 -3.7492903 -2.6215482 -389.43145 0 1607400 -389.43145 -389.43145 0.62220149 0.64282668 0.33577912 0.88799866 -389.43145 0 1607500 -389.43145 -389.43145 0.44564786 0.41461812 0.64499867 0.2773268 -389.43145 0 1607600 -389.43145 -389.43145 -0.0060905783 -0.047217547 0.028346365 0.0005994464 -389.43145 0 1607700 -389.43145 -389.43145 -0.00075732538 0.00035631285 0.0001269078 -0.0027551968 -389.43145 0 1607800 -389.43145 -389.43145 0.00024290238 0.0017350328 0.0081109341 -0.0091172597 -389.43145 0 1607900 -389.43145 -389.43145 7.865029e-05 0.00012289023 0.00019601155 -8.2950912e-05 -389.43145 0 1608000 -389.43145 -389.43145 1.6620257e-07 -1.2615627e-06 1.4636977e-06 2.9647264e-07 -389.43145 0 1608100 -389.43145 -389.43145 -2.7278915e-10 4.1575457e-10 -8.7942463e-10 -3.5469737e-10 -389.43145 0 1608199 -389.43145 -389.43145 -1.9552054e-10 1.3726679e-09 -2.506553e-09 5.473235e-10 -389.43145 0 Loop time of 0.575996 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430947293 -389.431448671 -389.431448671 Force two-norm initial, final = 0.306101 3.59508e-12 Force max component initial, final = 0.215977 2.97649e-12 Final line search alpha, max atom move = 1 2.97649e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48402 | 0.48402 | 0.48402 | 0.0 | 84.03 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 1.79 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.39 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.16 Other | | 0.06109 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1608199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608199 -389.38491 -389.38491 5.1840904 -158.39617 7.9138474 166.03459 -389.38491 0 1608200 -389.38496 -389.38496 -6.0570507 3.5314823 -3.0120809 -18.690553 -389.38496 0 1608300 -389.3853 -389.3853 -0.23459562 -0.06540632 2.0849966 -2.7233771 -389.3853 0 1608400 -389.38531 -389.38531 1.1609111 0.70253214 1.1676023 1.6125987 -389.38531 0 1608500 -389.38531 -389.38531 0.59952838 0.19699809 0.89107863 0.71050841 -389.38531 0 1608600 -389.38531 -389.38531 -0.0021597232 -0.0072248326 0.00024465043 0.00050101258 -389.38531 0 1608675 -389.38531 -389.38531 0.0012564569 0.010010723 0.04048711 -0.046728462 -389.38531 0 Loop time of 0.272243 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 = -389.384908481 -389.385306311 -389.385306311 Force two-norm initial, final = 0.281224 7.50647e-05 Force max component initial, final = 0.197164 5.54788e-05 Final line search alpha, max atom move = 1 5.54788e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22724 | 0.22724 | 0.22724 | 0.0 | 83.47 Neigh | 0.006829 | 0.006829 | 0.006829 | 0.0 | 2.51 Comm | 0.0092442 | 0.0092442 | 0.0092442 | 0.0 | 3.40 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.15 Other | | 0.02843 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1608675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608675 -389.34575 -389.34575 69.607321 -16.946558 21.151918 204.6166 -389.34575 0 1608700 -389.34618 -389.34618 -0.48340248 -0.10924846 -5.2227 3.8817411 -389.34618 0 1608800 -389.34622 -389.34622 -5.2700074 -7.8465945 -6.4811927 -1.4822351 -389.34622 0 1608900 -389.34622 -389.34622 -0.14290798 -0.089554318 -0.069978178 -0.26919145 -389.34622 0 1609000 -389.34622 -389.34622 -0.024832026 -0.026643348 -0.030749312 -0.017103417 -389.34622 0 1609100 -389.34622 -389.34622 -0.0081326587 -0.013234188 -0.0084552007 -0.0027085872 -389.34622 0 1609200 -389.34622 -389.34622 -0.0010761185 -0.0026069121 0.00056098231 -0.0011824257 -389.34622 0 1609300 -389.34622 -389.34622 -7.7718616e-05 -7.0931425e-05 -7.2383842e-05 -8.9840581e-05 -389.34622 0 1609400 -389.34622 -389.34622 4.7278727e-08 -1.9419709e-06 1.6421076e-06 4.4169947e-07 -389.34622 0 1609500 -389.34622 -389.34622 -1.0180738e-07 -5.3066011e-08 -1.3611036e-07 -1.1624575e-07 -389.34622 0 1609515 -389.34622 -389.34622 4.2589796e-08 3.343071e-08 3.1988898e-08 6.2349779e-08 -389.34622 0 Loop time of 0.506215 on 1 procs for 840 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 = -389.345751277 -389.346222879 -389.346222879 Force two-norm initial, final = 0.255731 9.23966e-11 Force max component initial, final = 0.242985 7.40343e-11 Final line search alpha, max atom move = 1 7.40343e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41211 | 0.41211 | 0.41211 | 0.0 | 81.41 Neigh | 0.022992 | 0.022992 | 0.022992 | 0.0 | 4.54 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 3.49 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.15 Other | | 0.05254 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609515 -389.3176 -389.3176 109.70146 92.631287 25.126053 211.34703 -389.3176 0 1609600 -389.31802 -389.31802 -0.5887152 -0.27447433 -0.56274065 -0.92893063 -389.31802 0 1609700 -389.31803 -389.31803 0.091029794 0.14009856 0.055561724 0.077429101 -389.31803 0 1609800 -389.31803 -389.31803 -0.12525017 -0.034759946 -0.29814938 -0.042841182 -389.31803 0 1609900 -389.31803 -389.31803 0.00064322335 -0.0021360968 0.00053467992 0.003531087 -389.31803 0 1609945 -389.31803 -389.31803 -0.00023930174 -0.00027603292 3.6585381e-05 -0.00047845769 -389.31803 0 Loop time of 0.255466 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317602135 -389.318027301 -389.318027301 Force two-norm initial, final = 0.283431 4.67353e-06 Force max component initial, final = 0.251005 1.16984e-06 Final line search alpha, max atom move = 1 1.16984e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.203 | 0.203 | 0.203 | 0.0 | 79.46 Neigh | 0.017395 | 0.017395 | 0.017395 | 0.0 | 6.81 Comm | 0.0094154 | 0.0094154 | 0.0094154 | 0.0 | 3.69 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.15 Other | | 0.02522 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1609945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609945 -389.29892 -389.29892 89.260159 102.6374 5.3775744 159.7655 -389.29892 0 1610000 -389.29911 -389.29911 0.036399373 1.0773974 -1.0805824 0.11238313 -389.29911 0 1610100 -389.29912 -389.29912 -0.90595079 -0.94569079 -1.0489043 -0.72325724 -389.29912 0 1610200 -389.29912 -389.29912 0.080162019 0.086871301 0.096185985 0.057428772 -389.29912 0 1610300 -389.29912 -389.29912 0.0006149872 0.0006223279 0.00063997418 0.00058265952 -389.29912 0 1610400 -389.29912 -389.29912 3.7772363e-05 3.7953228e-05 3.7665084e-05 3.7698777e-05 -389.29912 0 1610500 -389.29912 -389.29912 7.909212e-09 -7.8036823e-09 1.9708001e-08 1.1823317e-08 -389.29912 0 1610600 -389.29912 -389.29912 -1.3489051e-09 -2.9779025e-09 -5.3678949e-11 -1.0151338e-09 -389.29912 0 1610631 -389.29912 -389.29912 -1.8228067e-09 -1.2331453e-09 -7.4097977e-10 -3.4942951e-09 -389.29912 0 Loop time of 0.406052 on 1 procs for 686 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298918678 -389.299123547 -389.299123547 Force two-norm initial, final = 0.229396 4.84546e-12 Force max component initial, final = 0.189772 4.15058e-12 Final line search alpha, max atom move = 1 4.15058e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33647 | 0.33647 | 0.33647 | 0.0 | 82.86 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 2.88 Comm | 0.014029 | 0.014029 | 0.014029 | 0.0 | 3.46 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.15 Other | | 0.04314 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1610631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610631 -389.28752 -389.28752 43.088295 27.476133 -7.4006891 109.18944 -389.28752 0 1610700 -389.28759 -389.28759 -0.29794734 -0.22888111 -0.53467266 -0.13028825 -389.28759 0 1610800 -389.28759 -389.28759 0.38234619 0.37022529 0.43340198 0.3434113 -389.28759 0 1610900 -389.28759 -389.28759 0.35458092 0.41916162 0.01014852 0.63443262 -389.28759 0 1611000 -389.28759 -389.28759 -0.078610538 -0.19621599 0.1967634 -0.23637903 -389.28759 0 1611093 -389.28759 -389.28759 0.0072256107 -0.024360221 -0.003161695 0.049198748 -389.28759 0 Loop time of 0.268469 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287522248 -389.287588103 -389.287588103 Force two-norm initial, final = 0.135191 6.55038e-05 Force max component initial, final = 0.129713 5.84433e-05 Final line search alpha, max atom move = 1 5.84433e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22431 | 0.22431 | 0.22431 | 0.0 | 83.55 Neigh | 0.0067596 | 0.0067596 | 0.0067596 | 0.0 | 2.52 Comm | 0.0091083 | 0.0091083 | 0.0091083 | 0.0 | 3.39 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.14 Other | | 0.02784 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1611093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611093 -389.27982 -389.27982 -15.752891 -100.57044 -19.971949 73.283712 -389.27982 0 1611100 -389.27985 -389.27985 1.0436244 0.87441938 4.7664436 -2.5099897 -389.27985 0 1611200 -389.27986 -389.27986 -0.18283602 -0.14096849 -0.12524645 -0.28229311 -389.27986 0 1611300 -389.27986 -389.27986 0.001467735 0.064111234 0.08272317 -0.1424312 -389.27986 0 1611400 -389.27986 -389.27986 -0.00012542845 -0.0011311993 0.0010916947 -0.00033678083 -389.27986 0 1611500 -389.27986 -389.27986 7.3334004e-06 7.237242e-06 7.6794819e-06 7.0834774e-06 -389.27986 0 1611600 -389.27986 -389.27986 4.1844425e-09 -4.4577039e-08 -4.3883904e-08 1.0101427e-07 -389.27986 0 1611663 -389.27986 -389.27986 8.3790893e-09 -3.8148242e-09 4.8081652e-09 2.4143927e-08 -389.27986 0 Loop time of 0.344778 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279823273 -389.279864276 -389.279864276 Force two-norm initial, final = 0.150398 3.10181e-11 Force max component initial, final = 0.11948 2.86798e-11 Final line search alpha, max atom move = 1 2.86798e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29009 | 0.29009 | 0.29009 | 0.0 | 84.14 Neigh | 0.0057909 | 0.0057909 | 0.0057909 | 0.0 | 1.68 Comm | 0.011618 | 0.011618 | 0.011618 | 0.0 | 3.37 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.15 Other | | 0.03669 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1611663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611663 -389.28107 -389.28107 3.6223533 -41.162303 -18.096081 70.125443 -389.28107 0 1611700 -389.28112 -389.28112 -2.8961525 -3.1675798 -5.3377514 -0.18312646 -389.28112 0 1611800 -389.28113 -389.28113 -1.8022295 -3.0310162 -1.8600302 -0.515642 -389.28113 0 1611900 -389.28113 -389.28113 -0.81844092 -0.048737887 -1.338117 -1.0684678 -389.28113 0 1612000 -389.28113 -389.28113 -0.69559499 -1.1705588 -0.73001948 -0.18620669 -389.28113 0 1612100 -389.28113 -389.28113 -0.13019897 -0.11060726 -0.14621087 -0.13377878 -389.28113 0 1612200 -389.28113 -389.28113 0.00069758623 0.00068200897 0.00078860408 0.00062214566 -389.28113 0 1612300 -389.28113 -389.28113 -9.0170828e-06 -8.8725318e-06 -9.9432231e-06 -8.2354935e-06 -389.28113 0 1612400 -389.28113 -389.28113 -4.0158922e-07 -4.715346e-07 -4.0945892e-07 -3.2377415e-07 -389.28113 0 1612500 -389.28113 -389.28113 -1.2312341e-09 -1.3469925e-09 -1.323954e-09 -1.0227559e-09 -389.28113 0 1612600 -389.28113 -389.28113 -2.4357101e-10 1.4206202e-09 1.9714052e-09 -4.1227384e-09 -389.28113 0 1612602 -389.28113 -389.28113 -4.6754459e-10 -7.1286684e-10 -7.6719686e-10 7.7429913e-11 -389.28113 0 Loop time of 0.574313 on 1 procs for 939 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 = -389.281069259 -389.281129574 -389.281129574 Force two-norm initial, final = 0.102649 2.10849e-12 Force max component initial, final = 0.08331 9.11474e-13 Final line search alpha, max atom move = 1 9.11474e-13 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48966 | 0.48966 | 0.48966 | 0.0 | 85.26 Neigh | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.32 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 3.25 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.15 Other | | 0.06314 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1612602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612602 -389.29258 -389.29258 -39.940754 -114.20862 -37.683677 32.070039 -389.29258 0 1612700 -389.29274 -389.29274 0.042955265 0.093105482 -0.023503143 0.059263456 -389.29274 0 1612800 -389.29274 -389.29274 -0.014797987 -0.011210009 -0.013600921 -0.01958303 -389.29274 0 1612900 -389.29274 -389.29274 -8.0017119e-05 -0.00032285326 -3.0805209e-05 0.00011360711 -389.29274 0 1613000 -389.29274 -389.29274 -1.587252e-06 -1.7150842e-06 -1.8058503e-06 -1.2408215e-06 -389.29274 0 1613100 -389.29274 -389.29274 -5.0065991e-09 6.6511613e-08 -3.0674129e-08 -5.0857281e-08 -389.29274 0 1613200 -389.29274 -389.29274 -3.4047784e-09 9.7632155e-09 -1.7083297e-08 -2.8942534e-09 -389.29274 0 1613300 -389.29274 -389.29274 -2.9563704e-09 -2.864723e-09 -3.0613103e-09 -2.9430778e-09 -389.29274 0 1613363 -389.29274 -389.29274 5.2731434e-10 3.1660706e-10 5.3819652e-10 7.2713946e-10 -389.29274 0 Loop time of 0.552189 on 1 procs for 761 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292584084 -389.292736385 -389.292736385 Force two-norm initial, final = 0.156134 1.82321e-12 Force max component initial, final = 0.135683 8.63734e-13 Final line search alpha, max atom move = 1 8.63734e-13 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46727 | 0.46727 | 0.46727 | 0.0 | 84.62 Neigh | 0.0044441 | 0.0044441 | 0.0044441 | 0.0 | 0.80 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.16 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.14 Other | | 0.06211 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1613363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613363 -389.31448 -389.31448 47.15469 73.950443 -16.137426 83.651055 -389.31448 0 1613400 -389.31461 -389.31461 -0.38653032 -0.58412164 -0.51949329 -0.055976028 -389.31461 0 1613500 -389.31461 -389.31461 -0.0098710194 -0.047382708 -0.0029379683 0.020707619 -389.31461 0 1613600 -389.31461 -389.31461 -0.18244731 -0.11546349 -0.26676481 -0.16511363 -389.31461 0 1613700 -389.31461 -389.31461 -0.17636068 -0.17247211 -0.19240285 -0.16420709 -389.31461 0 1613800 -389.31461 -389.31461 0.0093672206 0.010517452 0.010623931 0.0069602784 -389.31461 0 1613900 -389.31461 -389.31461 -3.9394877e-06 -6.4616608e-05 7.0350576e-05 -1.7552431e-05 -389.31461 0 1614000 -389.31461 -389.31461 2.1079852e-05 1.0599672e-05 1.9048856e-05 3.3591028e-05 -389.31461 0 1614100 -389.31461 -389.31461 -9.877761e-08 2.0535256e-07 -9.601729e-07 4.5848751e-07 -389.31461 0 1614176 -389.31461 -389.31461 4.4118709e-09 1.0948992e-09 2.9552224e-09 9.185491e-09 -389.31461 0 Loop time of 0.76423 on 1 procs for 813 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 = -389.314482476 -389.314610027 -389.314610027 Force two-norm initial, final = 0.140837 1.53106e-11 Force max component initial, final = 0.0993753 1.09119e-11 Final line search alpha, max atom move = 1 1.09119e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66484 | 0.66484 | 0.66484 | 0.0 | 86.99 Neigh | 0.0041115 | 0.0041115 | 0.0041115 | 0.0 | 0.54 Comm | 0.029856 | 0.029856 | 0.029856 | 0.0 | 3.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.11 Other | | 0.06443 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1614176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614176 -389.3433 -389.3433 98.948418 165.8774 -3.9070751 134.87493 -389.3433 0 1614200 -389.34345 -389.34345 -5.810857 2.6871779 -31.447978 11.328229 -389.34345 0 1614300 -389.34348 -389.34348 0.55843739 1.911277 0.40557379 -0.64153858 -389.34348 0 1614400 -389.34348 -389.34348 0.024200419 -0.018263459 0.077040475 0.013824241 -389.34348 0 1614500 -389.34348 -389.34348 0.01995878 0.035247849 -0.016369634 0.040998127 -389.34348 0 1614600 -389.34348 -389.34348 0.00070641459 0.0023641333 -0.015159179 0.014914289 -389.34348 0 1614700 -389.34348 -389.34348 -0.0012287471 -0.0010968211 -0.0012995659 -0.0012898543 -389.34348 0 1614800 -389.34348 -389.34348 7.1741696e-06 7.7522642e-06 1.6169648e-05 -2.3994038e-06 -389.34348 0 1614900 -389.34348 -389.34348 -2.7157436e-07 -1.3875624e-07 -4.2871076e-07 -2.4725608e-07 -389.34348 0 1614975 -389.34348 -389.34348 2.8125039e-09 3.6138456e-09 5.5151354e-09 -6.9146942e-10 -389.34348 0 Loop time of 0.564065 on 1 procs for 799 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 = -389.343303916 -389.343477274 -389.343477274 Force two-norm initial, final = 0.257358 1.59641e-11 Force max component initial, final = 0.197071 6.5539e-12 Final line search alpha, max atom move = 1 6.5539e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47672 | 0.47672 | 0.47672 | 0.0 | 84.51 Neigh | 0.013115 | 0.013115 | 0.013115 | 0.0 | 2.33 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 3.13 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.14 Other | | 0.05566 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1614975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614975 -389.37502 -389.37502 114.18772 149.31853 5.676656 187.56799 -389.37502 0 1615000 -389.37524 -389.37524 -20.219447 -22.762154 -19.248693 -18.647495 -389.37524 0 1615100 -389.3753 -389.3753 0.11909875 -0.051054696 0.60553642 -0.19718546 -389.3753 0 1615200 -389.3753 -389.3753 -0.1336919 -0.38397937 -0.15221083 0.13511449 -389.3753 0 1615300 -389.3753 -389.3753 -0.12774123 -0.061899646 -0.18403682 -0.13728722 -389.3753 0 1615400 -389.3753 -389.3753 0.0032328041 0.085068582 -0.10281128 0.027441111 -389.3753 0 1615500 -389.3753 -389.3753 0.0025132618 0.02003766 0.0059253721 -0.018423247 -389.3753 0 1615600 -389.3753 -389.3753 -0.1095493 -0.081782745 -0.19577958 -0.051085584 -389.3753 0 1615700 -389.3753 -389.3753 0.0088059691 0.010718805 0.0091543741 0.0065447286 -389.3753 0 1615776 -389.3753 -389.3753 -0.0002350981 6.0863701e-06 0.00089796403 -0.0016093447 -389.3753 0 Loop time of 0.493716 on 1 procs for 801 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 = -389.375017543 -389.375300426 -389.375300426 Force two-norm initial, final = 0.28882 2.41293e-06 Force max component initial, final = 0.222871 1.9122e-06 Final line search alpha, max atom move = 1 1.9122e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41072 | 0.41072 | 0.41072 | 0.0 | 83.19 Neigh | 0.01345 | 0.01345 | 0.01345 | 0.0 | 2.72 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 3.54 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.15 Other | | 0.05121 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1615776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615776 -389.40561 -389.40561 -53.311804 3.4412168 -15.461113 -147.91551 -389.40561 0 1615800 -389.40597 -389.40597 3.5993261 -2.9952801 1.9348717 11.858387 -389.40597 0 1615900 -389.40605 -389.40605 5.306718 6.2958275 6.2746765 3.3496499 -389.40605 0 1616000 -389.40606 -389.40606 -0.74960757 0.41640512 -1.7392391 -0.92598872 -389.40606 0 1616100 -389.40606 -389.40606 -0.1185884 -0.05131701 -0.23181864 -0.072629545 -389.40606 0 1616200 -389.40606 -389.40606 -0.0018107099 -0.0016866854 -0.0032194416 -0.00052600266 -389.40606 0 1616300 -389.40606 -389.40606 1.2897366e-05 1.5838599e-05 -7.7460971e-05 0.00010031447 -389.40606 0 1616388 -389.40606 -389.40606 1.0870151e-07 2.482015e-08 6.6989752e-07 -3.6861315e-07 -389.40606 0 Loop time of 0.424038 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 = -389.405605255 -389.406055574 -389.406055574 Force two-norm initial, final = 0.186542 4.23351e-09 Force max component initial, final = 0.175785 9.17712e-10 Final line search alpha, max atom move = 1 9.17712e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33612 | 0.33612 | 0.33612 | 0.0 | 79.27 Neigh | 0.027537 | 0.027537 | 0.027537 | 0.0 | 6.49 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 3.62 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.14 Other | | 0.04434 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 78 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 : 1616388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616388 -389.43123 -389.43123 -71.644115 -33.564219 -13.229208 -168.13892 -389.43123 0 1616400 -389.43152 -389.43152 -17.663229 9.127679 6.7400352 -68.8574 -389.43152 0 1616500 -389.43164 -389.43164 2.2516626 4.5000538 0.71517631 1.5397577 -389.43164 0 1616600 -389.43165 -389.43165 0.58771851 0.58376782 0.49297791 0.68640979 -389.43165 0 1616700 -389.43165 -389.43165 -0.070671706 -0.13961366 0.05484515 -0.12724661 -389.43165 0 1616800 -389.43165 -389.43165 -0.0039737066 0.06272797 -0.0017106176 -0.072938472 -389.43165 0 1616900 -389.43165 -389.43165 -0.00012337063 0.00057720441 -0.00062395164 -0.00032336465 -389.43165 0 1617000 -389.43165 -389.43165 -0.00010872668 -0.00036030683 -0.00017736571 0.0002114925 -389.43165 0 1617100 -389.43165 -389.43165 3.1789875e-08 3.2210465e-08 -2.2296751e-08 8.5455911e-08 -389.43165 0 1617200 -389.43165 -389.43165 2.483028e-08 -5.6100081e-08 6.8311686e-08 6.2279235e-08 -389.43165 0 1617300 -389.43165 -389.43165 5.7800098e-10 4.5943455e-09 -1.3718737e-08 1.0858394e-08 -389.43165 0 1617350 -389.43165 -389.43165 -2.2496062e-09 -1.1188157e-08 -5.6974637e-09 1.0136802e-08 -389.43165 0 Loop time of 0.67127 on 1 procs for 962 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431232989 -389.431647346 -389.431647346 Force two-norm initial, final = 0.210244 2.3942e-11 Force max component initial, final = 0.199794 1.32921e-11 Final line search alpha, max atom move = 1 1.32921e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55464 | 0.55464 | 0.55464 | 0.0 | 82.63 Neigh | 0.024141 | 0.024141 | 0.024141 | 0.0 | 3.60 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 3.30 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.14 Other | | 0.06928 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 1617350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617350 -389.44529 -389.44529 -15.046281 -10.809915 -18.25534 -16.073589 -389.44529 0 1617400 -389.44533 -389.44533 -1.7906602 -1.9584771 -1.3707123 -2.0427911 -389.44533 0 1617500 -389.44533 -389.44533 -0.89950138 -0.23649133 -1.4509974 -1.0110154 -389.44533 0 1617600 -389.44533 -389.44533 -0.4840114 -0.0899214 -0.89185915 -0.47025364 -389.44533 0 1617700 -389.44533 -389.44533 -0.19340531 -0.12567212 -0.29577607 -0.15876773 -389.44533 0 1617800 -389.44533 -389.44533 0.0041001106 0.0059585278 0.0025712537 0.0037705502 -389.44533 0 1617900 -389.44533 -389.44533 0.00010609125 0.00012353351 9.29433e-05 0.00010179694 -389.44533 0 1618000 -389.44533 -389.44533 7.6831646e-06 9.2624955e-06 6.5000304e-06 7.2869678e-06 -389.44533 0 1618100 -389.44533 -389.44533 1.0240647e-07 6.498729e-08 1.5275453e-07 8.9477586e-08 -389.44533 0 1618164 -389.44533 -389.44533 7.6112493e-09 2.1555896e-09 3.1660193e-09 1.7512139e-08 -389.44533 0 Loop time of 0.628871 on 1 procs for 814 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 = -389.445293158 -389.445331687 -389.445331687 Force two-norm initial, final = 0.0383902 2.22335e-11 Force max component initial, final = 0.0216889 2.08058e-11 Final line search alpha, max atom move = 1 2.08058e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52734 | 0.52734 | 0.52734 | 0.0 | 83.85 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 0.87 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.15 Other | | 0.07347 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1618164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618164 -389.44239 -389.44239 -72.396572 -60.491693 -46.408445 -110.28958 -389.44239 0 1618200 -389.44248 -389.44248 -5.1145012 -1.4386226 -7.9829493 -5.9219317 -389.44248 0 1618300 -389.4425 -389.4425 6.3557614 4.6229736 7.3610847 7.083226 -389.4425 0 1618400 -389.4425 -389.4425 -0.078815614 -0.13718346 -0.084438182 -0.014825205 -389.4425 0 1618500 -389.4425 -389.4425 0.01487064 0.14285654 -0.0056537704 -0.092590849 -389.4425 0 1618600 -389.4425 -389.4425 -0.0046390836 -0.0073809151 -0.00099067001 -0.0055456656 -389.4425 0 1618700 -389.4425 -389.4425 -4.1315007e-05 5.1344265e-05 -0.00011937038 -5.5918907e-05 -389.4425 0 1618731 -389.4425 -389.4425 5.5197934e-05 -0.0002388919 0.00049274295 -8.8257243e-05 -389.4425 0 Loop time of 0.490439 on 1 procs for 567 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 = -389.442386254 -389.442502375 -389.442502375 Force two-norm initial, final = 0.160323 6.72162e-07 Force max component initial, final = 0.13103 5.85318e-07 Final line search alpha, max atom move = 1 5.85318e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39657 | 0.39657 | 0.39657 | 0.0 | 80.86 Neigh | 0.014342 | 0.014342 | 0.014342 | 0.0 | 2.92 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 5.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.14 Other | | 0.05138 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 1618731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618731 -389.41774 -389.41774 -139.96921 -149.32668 -53.78059 -216.80036 -389.41774 0 1618800 -389.41798 -389.41798 9.7854051 11.319031 11.053607 6.9835774 -389.41798 0 1618900 -389.41799 -389.41799 -0.17935818 -0.17960713 -0.17546339 -0.18300403 -389.41799 0 1619000 -389.41799 -389.41799 0.22990085 0.4566067 -0.10702403 0.34011988 -389.41799 0 1619100 -389.41799 -389.41799 0.012229231 0.0013628802 0.026604794 0.0087200195 -389.41799 0 1619200 -389.41799 -389.41799 -5.2608314e-05 0.00027055731 0.00056540688 -0.00099378913 -389.41799 0 1619300 -389.41799 -389.41799 -5.4228459e-07 -1.3449464e-06 1.8514991e-06 -2.1334065e-06 -389.41799 0 1619400 -389.41799 -389.41799 -1.4829345e-08 4.7628128e-09 -3.9827575e-08 -9.4232736e-09 -389.41799 0 1619500 -389.41799 -389.41799 1.9055889e-09 8.670917e-09 3.1634992e-09 -6.1176494e-09 -389.41799 0 1619511 -389.41799 -389.41799 1.6599591e-08 3.5834662e-08 1.2807515e-08 1.1565957e-09 -389.41799 0 Loop time of 0.651395 on 1 procs for 780 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417744949 -389.417993602 -389.417993602 Force two-norm initial, final = 0.320482 4.59573e-11 Force max component initial, final = 0.257534 4.25616e-11 Final line search alpha, max atom move = 1 4.25616e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53542 | 0.53542 | 0.53542 | 0.0 | 82.20 Neigh | 0.024292 | 0.024292 | 0.024292 | 0.0 | 3.73 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.30 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.14 Other | | 0.06909 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1619511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619511 -389.36267 -389.36267 31.594473 -34.693863 -19.013234 148.49052 -389.36267 0 1619600 -389.36371 -389.36371 0.37345047 0.075878173 1.7871908 -0.74271756 -389.36371 0 1619700 -389.36371 -389.36371 0.21657883 0.30328413 0.20875879 0.13769357 -389.36371 0 1619800 -389.36371 -389.36371 0.22311253 0.18941874 0.3624169 0.11750194 -389.36371 0 1619900 -389.36371 -389.36371 0.025302171 -0.23692024 0.23953231 0.073294433 -389.36371 0 1619984 -389.36371 -389.36371 -0.00048118441 -0.0080664763 -0.00068961443 0.0073125375 -389.36371 0 Loop time of 0.369121 on 1 procs for 473 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 = -389.362673826 -389.363712116 -389.363712116 Force two-norm initial, final = 0.223022 1.3604e-05 Force max component initial, final = 0.176356 9.58185e-06 Final line search alpha, max atom move = 1 9.58185e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30342 | 0.30342 | 0.30342 | 0.0 | 82.20 Neigh | 0.011808 | 0.011808 | 0.011808 | 0.0 | 3.20 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 3.39 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.14 Other | | 0.04076 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 28 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 : 1619984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619984 -389.279 -389.279 188.00401 85.704867 26.54541 451.76174 -389.279 0 1620000 -389.28222 -389.28222 -157.12843 -260.00719 -177.78099 -33.597109 -389.28222 0 1620100 -389.2826 -389.2826 -6.0129188 -7.7856699 1.939191 -12.192277 -389.2826 0 1620200 -389.2826 -389.2826 0.55433325 0.5134927 0.35950869 0.78999836 -389.2826 0 1620300 -389.2826 -389.2826 0.035850023 -0.013320777 -0.067041448 0.18791229 -389.2826 0 1620400 -389.2826 -389.2826 -0.0085748913 -0.07644305 0.04782403 0.0028943469 -389.2826 0 1620500 -389.2826 -389.2826 0.00026186233 0.00029739107 0.00038126275 0.00010693316 -389.2826 0 1620600 -389.2826 -389.2826 2.9329886e-08 8.7164889e-07 2.3000001e-06 -3.0836593e-06 -389.2826 0 1620700 -389.2826 -389.2826 -2.8628919e-08 -9.0960012e-07 2.2713457e-07 5.9657879e-07 -389.2826 0 1620800 -389.2826 -389.2826 -9.4471688e-09 -6.8790454e-09 -1.5661007e-08 -5.8014545e-09 -389.2826 0 1620845 -389.2826 -389.2826 -4.1766874e-09 5.0256688e-09 2.8157567e-09 -2.0371488e-08 -389.2826 0 Loop time of 0.695666 on 1 procs for 861 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279001607 -389.282601224 -389.282601224 Force two-norm initial, final = 0.592117 2.90727e-11 Force max component initial, final = 0.536564 2.41933e-11 Final line search alpha, max atom move = 1 2.41933e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 81.51 Neigh | 0.025427 | 0.025427 | 0.025427 | 0.0 | 3.66 Comm | 0.023965 | 0.023965 | 0.023965 | 0.0 | 3.44 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.14 Other | | 0.07807 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 62 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 : 1620845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620845 -389.17711 -389.17711 331.51256 207.28644 90.041412 697.20984 -389.17711 0 1620900 -389.18375 -389.18375 -0.001113246 11.185503 -8.8768427 -2.3119996 -389.18375 0 1621000 -389.18395 -389.18395 -2.1064485 -3.3488599 -0.65978059 -2.3107049 -389.18395 0 1621100 -389.18395 -389.18395 0.14934768 0.60813651 -0.028590051 -0.13150343 -389.18395 0 1621200 -389.18395 -389.18395 0.22349968 -0.68058546 0.91691853 0.43416597 -389.18395 0 1621300 -389.18395 -389.18395 0.012603356 0.011496644 0.011030276 0.015283148 -389.18395 0 1621400 -389.18395 -389.18395 0.016762752 0.042414235 0.014552488 -0.0066784686 -389.18395 0 1621500 -389.18395 -389.18395 0.0067054316 0.012511264 0.0056485351 0.0019564961 -389.18395 0 1621600 -389.18395 -389.18395 -0.0012870972 -0.00074685536 -0.00046597614 -0.0026484601 -389.18395 0 1621700 -389.18395 -389.18395 -2.5053138e-09 -1.8252951e-08 -1.3166253e-07 1.4239954e-07 -389.18395 0 1621800 -389.18395 -389.18395 4.5021092e-09 -8.8355652e-09 9.4222638e-09 1.2919629e-08 -389.18395 0 1621900 -389.18395 -389.18395 1.5137293e-08 1.3283292e-08 2.0459544e-08 1.1669042e-08 -389.18395 0 1621959 -389.18395 -389.18395 2.3791192e-11 3.709301e-11 1.0658851e-09 -1.0316046e-09 -389.18395 0 Loop time of 0.821667 on 1 procs for 1114 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17710984 -389.183954342 -389.183954342 Force two-norm initial, final = 0.921807 1.95534e-12 Force max component initial, final = 0.828302 1.26679e-12 Final line search alpha, max atom move = 1 1.26679e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67227 | 0.67227 | 0.67227 | 0.0 | 81.82 Neigh | 0.029421 | 0.029421 | 0.029421 | 0.0 | 3.58 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 3.45 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.14 Other | | 0.0903 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1621959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621959 -389.06597 -389.06597 322.43011 122.45886 56.323286 788.5082 -389.06597 0 1622000 -389.07378 -389.07378 11.333742 -14.64261 32.123956 16.519878 -389.07378 0 1622100 -389.07416 -389.07416 2.654193 -45.724713 37.738408 15.948884 -389.07416 0 1622200 -389.07421 -389.07421 -0.25232934 1.6584013 -3.2676329 0.85224364 -389.07421 0 1622300 -389.07421 -389.07421 0.017747462 -0.092147714 0.089936485 0.055453614 -389.07421 0 1622400 -389.07421 -389.07421 -0.11166543 -0.14521734 -0.066898401 -0.12288056 -389.07421 0 1622441 -389.07421 -389.07421 0.0092117547 0.0096919747 0.009392563 0.0085507265 -389.07421 0 Loop time of 0.377843 on 1 procs for 482 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065972512 -389.074207366 -389.074207366 Force two-norm initial, final = 1.00361 2.34192e-05 Force max component initial, final = 0.937205 1.15288e-05 Final line search alpha, max atom move = 1 1.15288e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30382 | 0.30382 | 0.30382 | 0.0 | 80.41 Neigh | 0.018013 | 0.018013 | 0.018013 | 0.0 | 4.77 Comm | 0.013301 | 0.013301 | 0.013301 | 0.0 | 3.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.14 Other | | 0.04209 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622441 -388.95089 -388.95089 430.08667 236.35272 139.11767 914.78962 -388.95089 0 1622500 -388.96141 -388.96141 -7.5013786 -10.421894 -4.9368588 -7.1453832 -388.96141 0 1622600 -388.96184 -388.96184 -17.206058 -34.772815 8.4432668 -25.288626 -388.96184 0 1622700 -388.96185 -388.96185 -2.3191025 -2.4986617 -2.4744988 -1.9841468 -388.96185 0 1622800 -388.96185 -388.96185 0.0030571238 0.01220576 0.029997646 -0.033032035 -388.96185 0 1622886 -388.96185 -388.96185 0.0017748505 -0.010587184 0.0048756144 0.011036121 -388.96185 0 Loop time of 0.370363 on 1 procs for 445 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 = -388.950893269 -388.961852931 -388.961852931 Force two-norm initial, final = 1.18782 2.55964e-05 Force max component initial, final = 1.08787 1.31235e-05 Final line search alpha, max atom move = 1 1.31235e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27859 | 0.27859 | 0.27859 | 0.0 | 75.22 Neigh | 0.03805 | 0.03805 | 0.03805 | 0.0 | 10.27 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 3.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.13 Other | | 0.03903 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 97 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622886 -388.84564 -388.84564 498.79286 383.97009 209.71315 902.69535 -388.84564 0 1622900 -388.85532 -388.85532 50.494631 333.47924 -292.02269 110.02735 -388.85532 0 1623000 -388.85707 -388.85707 -1.6882398 -7.4917609 3.9851778 -1.5581364 -388.85707 0 1623100 -388.85711 -388.85711 1.0174529 0.17845668 1.0172931 1.8566088 -388.85711 0 1623200 -388.85712 -388.85712 -0.28955049 -0.26382862 0.053322625 -0.65814549 -388.85712 0 1623300 -388.85712 -388.85712 -0.060562812 -0.0077856181 -0.05322329 -0.12067953 -388.85712 0 1623400 -388.85712 -388.85712 -0.035423827 -0.02389778 -0.015987527 -0.066386173 -388.85712 0 1623500 -388.85712 -388.85712 -0.0013499022 -0.0012164036 -0.0010246999 -0.0018086031 -388.85712 0 1623600 -388.85712 -388.85712 0.00021864115 -0.00038116451 0.00088396647 0.00015312148 -388.85712 0 1623700 -388.85712 -388.85712 -1.1404509e-05 -3.3520637e-06 -5.0354973e-06 -2.5825966e-05 -388.85712 0 1623800 -388.85712 -388.85712 8.8125331e-09 5.41335e-08 -5.3431812e-08 2.5735912e-08 -388.85712 0 1623881 -388.85712 -388.85712 5.5050076e-09 3.9137629e-09 1.090379e-08 1.6974696e-09 -388.85712 0 Loop time of 0.751573 on 1 procs for 995 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.845640736 -388.857116653 -388.857116653 Force two-norm initial, final = 1.24444 1.39913e-11 Force max component initial, final = 1.07427 1.29857e-11 Final line search alpha, max atom move = 1 1.29857e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59784 | 0.59784 | 0.59784 | 0.0 | 79.54 Neigh | 0.04403 | 0.04403 | 0.04403 | 0.0 | 5.86 Comm | 0.027206 | 0.027206 | 0.027206 | 0.0 | 3.62 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.14 Other | | 0.08124 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 121 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 : 1623881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623881 -388.75711 -388.75711 444.43682 296.35288 203.08093 833.87666 -388.75711 0 1623900 -388.76622 -388.76622 85.877872 79.561207 90.278696 87.793714 -388.76622 0 1624000 -388.76783 -388.76783 4.9881449 12.218773 1.8576155 0.88804595 -388.76783 0 1624100 -388.7679 -388.7679 -3.3996138 -4.1800669 -4.5056509 -1.5131236 -388.7679 0 1624200 -388.7679 -388.7679 -0.19229998 -0.42944467 -0.1933023 0.04584703 -388.7679 0 1624300 -388.7679 -388.7679 -0.63383378 -0.13282633 -0.53919886 -1.2294761 -388.7679 0 1624400 -388.7679 -388.7679 -0.49571836 -0.62468153 -0.44607091 -0.41640264 -388.7679 0 1624500 -388.7679 -388.7679 -0.07088378 -0.17063424 0.0065754736 -0.04859257 -388.7679 0 1624600 -388.7679 -388.7679 0.14805119 0.15348131 0.13386813 0.15680412 -388.7679 0 1624700 -388.76791 -388.76791 0.046415046 0.061458198 0.041161133 0.036625807 -388.76791 0 1624800 -388.76791 -388.76791 1.9908376e-06 -7.4253123e-05 5.9885555e-05 2.0340081e-05 -388.76791 0 1624900 -388.76791 -388.76791 -4.7445025e-07 -4.3860052e-07 -7.5926842e-07 -2.2548182e-07 -388.76791 0 1625000 -388.76791 -388.76791 -1.9713998e-07 -5.8998803e-08 -3.0434692e-07 -2.280742e-07 -388.76791 0 1625100 -388.76791 -388.76791 3.1915899e-08 2.5791605e-08 2.3298779e-08 4.6657312e-08 -388.76791 0 1625200 -388.76791 -388.76791 3.529939e-10 3.5034942e-10 2.0199856e-09 -1.3113533e-09 -388.76791 0 1625223 -388.76791 -388.76791 -3.6795958e-10 -4.3670645e-10 -6.7419774e-10 7.0254396e-12 -388.76791 0 Loop time of 0.975619 on 1 procs for 1342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757107386 -388.76790512 -388.76790512 Force two-norm initial, final = 1.12573 1.69618e-12 Force max component initial, final = 0.993233 8.03705e-13 Final line search alpha, max atom move = 1 8.03705e-13 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79409 | 0.79409 | 0.79409 | 0.0 | 81.39 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 4.00 Comm | 0.033773 | 0.033773 | 0.033773 | 0.0 | 3.46 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.14 Other | | 0.1071 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 94 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 : 1625223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625223 -388.68543 -388.68543 377.54476 320.80392 109.79859 702.03176 -388.68543 0 1625300 -388.69555 -388.69555 -47.609054 -95.717369 17.434102 -64.543896 -388.69555 0 1625400 -388.69578 -388.69578 -0.91046407 -2.4246095 -0.74868617 0.44190344 -388.69578 0 1625500 -388.69578 -388.69578 0.18205729 -0.54242723 -0.24623985 1.334839 -388.69578 0 1625600 -388.69578 -388.69578 0.097084665 1.2615047 -0.35139441 -0.61885624 -388.69578 0 1625700 -388.69578 -388.69578 0.0033425256 -0.027111501 0.018094771 0.019044307 -388.69578 0 1625800 -388.69578 -388.69578 0.042577599 0.028407144 0.032802759 0.066522896 -388.69578 0 1625900 -388.69578 -388.69578 0.0021231551 0.0011179019 0.0027104418 0.0025411216 -388.69578 0 1626000 -388.69578 -388.69578 0.00066463063 0.003739668 0.00038748483 -0.002133261 -388.69578 0 1626082 -388.69578 -388.69578 -6.0102889e-05 -6.1446865e-05 -6.4516732e-05 -5.434507e-05 -388.69578 0 Loop time of 0.635783 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68543292 -388.695782579 -388.695782579 Force two-norm initial, final = 0.966267 1.2587e-07 Force max component initial, final = 0.836914 7.70027e-08 Final line search alpha, max atom move = 1 7.70027e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51815 | 0.51815 | 0.51815 | 0.0 | 81.50 Neigh | 0.022817 | 0.022817 | 0.022817 | 0.0 | 3.59 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 3.49 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.15 Other | | 0.07146 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 1626082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626082 -388.63585 -388.63585 308.16176 313.31162 98.614572 512.55908 -388.63585 0 1626100 -388.64279 -388.64279 -600.10337 -672.86615 -603.36529 -524.07869 -388.64279 0 1626200 -388.64644 -388.64644 -50.382784 -38.4837 -45.048285 -67.616366 -388.64644 0 1626300 -388.6467 -388.6467 -2.1514041 -3.2561084 -1.8303178 -1.3677859 -388.6467 0 1626400 -388.64673 -388.64673 -0.28413419 -0.29250502 -0.24998744 -0.30991012 -388.64673 0 1626500 -388.64673 -388.64673 -0.22713164 -0.21187987 -0.69782451 0.22830945 -388.64673 0 1626600 -388.64673 -388.64673 -0.0083705686 -0.045350385 0.016620759 0.0036179203 -388.64673 0 1626700 -388.64673 -388.64673 -0.0052513978 -0.0031938588 0.0067669673 -0.019327302 -388.64673 0 1626800 -388.64673 -388.64673 -0.00022834102 -0.00030396745 -0.00013023672 -0.00025081889 -388.64673 0 1626900 -388.64673 -388.64673 -5.456716e-05 -5.8285445e-05 -5.4385328e-05 -5.1030705e-05 -388.64673 0 1627000 -388.64673 -388.64673 1.0403336e-06 1.2837304e-06 1.1955602e-06 6.4171024e-07 -388.64673 0 1627100 -388.64673 -388.64673 3.0210728e-08 2.5364063e-08 3.6230823e-08 2.9037296e-08 -388.64673 0 1627122 -388.64673 -388.64673 -2.0205995e-08 -3.730374e-08 -4.3191991e-08 1.9877745e-08 -388.64673 0 Loop time of 0.791433 on 1 procs for 1040 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635851668 -388.646734884 -388.646734884 Force two-norm initial, final = 0.756525 7.30315e-11 Force max component initial, final = 0.61166 5.16157e-11 Final line search alpha, max atom move = 1 5.16157e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61659 | 0.61659 | 0.61659 | 0.0 | 77.91 Neigh | 0.059449 | 0.059449 | 0.059449 | 0.0 | 7.51 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 3.67 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.03 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.14 Other | | 0.085 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627122 -388.60846 -388.60846 275.66224 307.5905 71.402176 447.99405 -388.60846 0 1627200 -388.61534 -388.61534 54.609882 19.33014 67.264511 77.234995 -388.61534 0 1627300 -388.61572 -388.61572 -1.7471413 -2.3664801 -3.6334643 0.75852056 -388.61572 0 1627400 -388.61574 -388.61574 -0.13297878 -0.17139698 -0.077742423 -0.14979694 -388.61574 0 1627500 -388.61574 -388.61574 -0.20085907 -0.092720416 -1.2724119 0.76255516 -388.61574 0 1627600 -388.61574 -388.61574 -0.14294875 -0.6568466 0.04833103 0.17966933 -388.61574 0 1627700 -388.61574 -388.61574 -0.020916008 -0.033494002 -0.0050406432 -0.02421338 -388.61574 0 1627800 -388.61574 -388.61574 -0.10489899 0.13791518 -0.17089109 -0.28172107 -388.61574 0 1627894 -388.61574 -388.61574 0.0052078482 0.005950198 0.0091577702 0.0005155765 -388.61574 0 Loop time of 0.582537 on 1 procs for 772 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 = -388.608463027 -388.615738661 -388.615738661 Force two-norm initial, final = 0.676484 1.76146e-05 Force max component initial, final = 0.535228 1.09552e-05 Final line search alpha, max atom move = 1 1.09552e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44187 | 0.44187 | 0.44187 | 0.0 | 75.85 Neigh | 0.057217 | 0.057217 | 0.057217 | 0.0 | 9.82 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 3.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.14 Other | | 0.06045 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 161 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627894 -388.59746 -388.59746 341.61721 438.92662 93.081958 492.84307 -388.59746 0 1627900 -388.60052 -388.60052 -354.40475 -258.25702 -689.46494 -115.49229 -388.60052 0 1628000 -388.61547 -388.61547 17.903015 29.850587 6.925023 16.933434 -388.61547 0 1628100 -388.61716 -388.61716 9.3318405 6.6686329 6.2148136 15.112075 -388.61716 0 1628200 -388.6172 -388.6172 -0.30946135 -0.31911047 -0.39033235 -0.21894122 -388.6172 0 1628300 -388.61721 -388.61721 -0.35289572 -0.26353708 -0.66440946 -0.13074063 -388.61721 0 1628400 -388.61721 -388.61721 0.075428077 -0.069861751 0.15987067 0.13627531 -388.61721 0 1628500 -388.61721 -388.61721 0.11333547 0.080036184 0.14352585 0.11644436 -388.61721 0 1628600 -388.61721 -388.61721 0.012602053 0.028458618 -0.079291206 0.088638747 -388.61721 0 1628700 -388.61721 -388.61721 -0.027752562 -0.064243919 -0.051219667 0.0322059 -388.61721 0 1628800 -388.61721 -388.61721 0.00083786651 0.00087353362 0.00089957341 0.00074049251 -388.61721 0 1628900 -388.61721 -388.61721 -1.2518806e-05 -1.5473331e-05 -2.8617585e-05 6.5344969e-06 -388.61721 0 1629000 -388.61721 -388.61721 1.6247545e-08 1.2385037e-07 -1.7853321e-08 -5.7254417e-08 -388.61721 0 1629070 -388.61721 -388.61721 3.8774554e-09 4.8902423e-09 2.2035345e-09 4.5385895e-09 -388.61721 0 Loop time of 0.89544 on 1 procs for 1176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59745613 -388.617209096 -388.617209096 Force two-norm initial, final = 0.812111 1.25938e-11 Force max component initial, final = 0.589411 5.86257e-12 Final line search alpha, max atom move = 1 5.86257e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69984 | 0.69984 | 0.69984 | 0.0 | 78.16 Neigh | 0.064848 | 0.064848 | 0.064848 | 0.0 | 7.24 Comm | 0.032804 | 0.032804 | 0.032804 | 0.0 | 3.66 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.14 Other | | 0.09649 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629070 -388.62754 -388.62754 192.3369 180.09776 137.22791 259.68504 -388.62754 0 1629100 -388.62881 -388.62881 -48.096653 -98.083041 -86.082394 39.875477 -388.62881 0 1629200 -388.62919 -388.62919 2.9607415 15.354737 -10.196504 3.7239915 -388.62919 0 1629300 -388.62921 -388.62921 0.26048147 0.0650074 0.28621691 0.43022009 -388.62921 0 1629400 -388.62921 -388.62921 0.26263947 0.50113435 0.26065125 0.026132823 -388.62921 0 1629500 -388.62921 -388.62921 -0.29897752 -0.25977344 -0.33839374 -0.29876537 -388.62921 0 1629600 -388.62921 -388.62921 -0.0099027678 -0.010695189 -0.011623336 -0.0073897785 -388.62921 0 1629606 -388.62921 -388.62921 -0.0022396343 0.0023644072 0.0033861991 -0.012469509 -388.62921 0 Loop time of 0.450115 on 1 procs for 536 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627538005 -388.629213564 -388.629213564 Force two-norm initial, final = 0.419629 1.83087e-05 Force max component initial, final = 0.31139 1.4955e-05 Final line search alpha, max atom move = 1 1.4955e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34716 | 0.34716 | 0.34716 | 0.0 | 77.13 Neigh | 0.035622 | 0.035622 | 0.035622 | 0.0 | 7.91 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 3.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.14 Other | | 0.04977 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1629606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629606 -388.63596 -388.63596 96.626998 92.06593 73.726268 124.0888 -388.63596 0 1629700 -388.63627 -388.63627 -0.41726112 -0.026337418 -0.38044268 -0.84500325 -388.63627 0 1629800 -388.63628 -388.63628 -0.067598414 0.061475473 0.18014776 -0.44441847 -388.63628 0 1629900 -388.63628 -388.63628 0.25426099 0.22863745 0.22437037 0.30977513 -388.63628 0 1630000 -388.63628 -388.63628 -0.0017728232 -0.014271715 0.014251613 -0.0052983679 -388.63628 0 1630080 -388.63628 -388.63628 -0.00015090593 -0.00014818392 -0.0003223479 1.7814032e-05 -388.63628 0 Loop time of 0.360178 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 = -388.635957641 -388.636276028 -388.636276028 Force two-norm initial, final = 0.208248 1.85474e-06 Force max component initial, final = 0.148881 3.8683e-07 Final line search alpha, max atom move = 1 3.8683e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.292 | 0.292 | 0.292 | 0.0 | 81.07 Neigh | 0.013321 | 0.013321 | 0.013321 | 0.0 | 3.70 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 3.57 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.15 Other | | 0.04139 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1630080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630080 -388.63368 -388.63368 -19.381232 -24.091494 -5.2124931 -28.83971 -388.63368 0 1630100 -388.6337 -388.6337 -1.3434034 -3.2856456 0.26343639 -1.0080008 -388.6337 0 1630200 -388.6337 -388.6337 -0.37286126 -0.48176385 -0.67281492 0.035994988 -388.6337 0 1630300 -388.6337 -388.6337 -0.79883863 -0.45328149 -1.0474808 -0.89575364 -388.6337 0 1630400 -388.6337 -388.6337 -0.239721 -0.19916094 -0.37063659 -0.14936546 -388.6337 0 1630500 -388.6337 -388.6337 -0.022208792 -0.017950992 -0.017710654 -0.030964729 -388.6337 0 1630600 -388.6337 -388.6337 -0.017224063 -0.023540833 -0.024943025 -0.003188332 -388.6337 0 1630700 -388.6337 -388.6337 -0.0014453666 -0.0011553474 -0.0025388049 -0.00064194758 -388.6337 0 1630800 -388.6337 -388.6337 0.0020316912 0.014205227 -0.0041850534 -0.0039250999 -388.6337 0 1630820 -388.6337 -388.6337 0.00076161775 0.00080590732 0.00067860482 0.00080034111 -388.6337 0 Loop time of 0.520503 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633684528 -388.633702197 -388.633702197 Force two-norm initial, final = 0.0462039 1.82007e-06 Force max component initial, final = 0.0346098 9.67116e-07 Final line search alpha, max atom move = 1 9.67116e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43721 | 0.43721 | 0.43721 | 0.0 | 84.00 Neigh | 0.0032556 | 0.0032556 | 0.0032556 | 0.0 | 0.63 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.47 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.15 Other | | 0.06105 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1630820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630820 -388.62249 -388.62249 -153.70596 -143.65243 -123.11285 -194.35258 -388.62249 0 1630900 -388.6234 -388.6234 -23.190363 -35.470747 -28.883882 -5.2164589 -388.6234 0 1631000 -388.62344 -388.62344 2.4520986 -0.7792699 3.110662 5.0249036 -388.62344 0 1631100 -388.62344 -388.62344 0.43667187 0.87757215 0.53238838 -0.099944908 -388.62344 0 1631200 -388.62344 -388.62344 -0.23466548 -0.56596967 0.25593207 -0.39395885 -388.62344 0 1631300 -388.62344 -388.62344 0.067649431 0.033895875 0.058424179 0.11062824 -388.62344 0 1631377 -388.62344 -388.62344 0.014991183 0.0027031573 -0.012396685 0.054667077 -388.62344 0 Loop time of 0.433298 on 1 procs for 557 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 = -388.622489682 -388.623440283 -388.623440283 Force two-norm initial, final = 0.329832 7.11118e-05 Force max component initial, final = 0.233225 6.55906e-05 Final line search alpha, max atom move = 1 6.55906e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34044 | 0.34044 | 0.34044 | 0.0 | 78.57 Neigh | 0.028828 | 0.028828 | 0.028828 | 0.0 | 6.65 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.65 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.14 Other | | 0.0475 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1631377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631377 -388.60826 -388.60826 -213.37053 -209.37475 -136.29586 -294.44099 -388.60826 0 1631400 -388.61086 -388.61086 -272.88507 -297.08124 -203.84428 -317.72969 -388.61086 0 1631500 -388.6142 -388.6142 25.104778 41.84153 47.966697 -14.493893 -388.6142 0 1631600 -388.6147 -388.6147 -3.1225892 0.49616368 3.9362248 -13.800156 -388.6147 0 1631700 -388.61472 -388.61472 -0.25569235 -0.25730628 -0.27471253 -0.23505824 -388.61472 0 1631800 -388.61472 -388.61472 -0.17283115 0.50812447 -0.49073438 -0.53588354 -388.61472 0 1631900 -388.61472 -388.61472 -0.095333311 -0.13041586 -0.033908472 -0.12167561 -388.61472 0 1632000 -388.61472 -388.61472 -0.061724155 -0.032364632 -0.24534994 0.092542109 -388.61472 0 1632100 -388.61472 -388.61472 0.00029667931 0.00070890123 -0.00040902877 0.00059016547 -388.61472 0 1632200 -388.61472 -388.61472 -4.3868165e-06 -4.0162212e-05 2.7632095e-05 -6.3033292e-07 -388.61472 0 1632257 -388.61472 -388.61472 8.9329191e-06 -0.00018407692 5.2644736e-05 0.00015823094 -388.61472 0 Loop time of 0.677662 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608264885 -388.614721724 -388.614721724 Force two-norm initial, final = 0.470481 2.99359e-07 Force max component initial, final = 0.353173 2.20459e-07 Final line search alpha, max atom move = 1 2.20459e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50426 | 0.50426 | 0.50426 | 0.0 | 74.41 Neigh | 0.077504 | 0.077504 | 0.077504 | 0.0 | 11.44 Comm | 0.025969 | 0.025969 | 0.025969 | 0.0 | 3.83 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.13 Other | | 0.0689 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 212 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632257 -388.6174 -388.6174 -383.00352 -470.02743 -114.24508 -564.73805 -388.6174 0 1632300 -388.62609 -388.62609 12.474275 32.15831 1.1360358 4.1284802 -388.62609 0 1632400 -388.62886 -388.62886 2.9828628 24.486638 -7.8711246 -7.6669248 -388.62886 0 1632500 -388.62898 -388.62898 -2.2391012 -2.5121085 -1.9144154 -2.2907797 -388.62898 0 1632600 -388.62899 -388.62899 -0.28247659 -0.16840304 -0.27632503 -0.40270171 -388.62899 0 1632700 -388.62899 -388.62899 -0.1560112 -0.045951905 -0.3467706 -0.075311101 -388.62899 0 1632800 -388.62899 -388.62899 -0.11683051 -0.21504736 -0.087105752 -0.048338408 -388.62899 0 1632900 -388.62899 -388.62899 -0.093577877 -0.07562535 -0.12931806 -0.075790216 -388.62899 0 1633000 -388.62899 -388.62899 -0.12478033 0.23890216 -0.38718461 -0.22605854 -388.62899 0 1633100 -388.62899 -388.62899 -0.0019359943 -0.0079361348 -0.0014092789 0.0035374308 -388.62899 0 1633200 -388.62899 -388.62899 -0.021400658 -0.032960465 -0.022858867 -0.0083826431 -388.62899 0 1633300 -388.62899 -388.62899 -0.0030706111 -0.0040330179 -0.0046895447 -0.00048927085 -388.62899 0 1633400 -388.62899 -388.62899 -0.00032683645 -0.00029079872 -0.00036829618 -0.00032141445 -388.62899 0 1633485 -388.62899 -388.62899 1.6293493e-06 3.2896128e-05 -1.4408911e-06 -2.6567189e-05 -388.62899 0 Loop time of 0.909961 on 1 procs for 1228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617401396 -388.628989428 -388.628989428 Force two-norm initial, final = 0.904179 5.32811e-08 Force max component initial, final = 0.676282 3.93349e-08 Final line search alpha, max atom move = 1 3.93349e-08 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72943 | 0.72943 | 0.72943 | 0.0 | 80.16 Neigh | 0.044788 | 0.044788 | 0.044788 | 0.0 | 4.92 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 3.60 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.14 Other | | 0.1014 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 127 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 : 1633485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633485 -388.65798 -388.65798 -340.8074 -314.01937 -87.504686 -620.89814 -388.65798 0 1633500 -388.66466 -388.66466 -259.91749 -644.18883 -136.79085 1.2272258 -388.66466 0 1633600 -388.66831 -388.66831 -9.5381949 -11.02413 -6.4754816 -11.114973 -388.66831 0 1633700 -388.66841 -388.66841 -0.0080903297 1.1864675 -0.59927888 -0.61145962 -388.66841 0 1633800 -388.66841 -388.66841 -0.012622424 -0.13335357 0.27076466 -0.17527836 -388.66841 0 1633900 -388.66841 -388.66841 -0.053755296 -0.026745193 -0.057312312 -0.077208382 -388.66841 0 1634000 -388.66841 -388.66841 0.016736768 0.054982892 -0.085579667 0.08080708 -388.66841 0 1634100 -388.66841 -388.66841 0.04063714 0.016265881 0.099459058 0.0061864815 -388.66841 0 1634200 -388.66841 -388.66841 -0.094734859 -0.13353157 -0.073094434 -0.077578576 -388.66841 0 1634300 -388.66841 -388.66841 0.0033515628 0.0062723821 0.0014744806 0.0023078258 -388.66841 0 1634400 -388.66841 -388.66841 0.00037762077 -0.0027744047 0.003077709 0.00082955802 -388.66841 0 1634443 -388.66841 -388.66841 -0.0018536689 -0.00099177794 -0.002710559 -0.0018586699 -388.66841 0 Loop time of 0.706979 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657980275 -388.668413269 -388.668413269 Force two-norm initial, final = 0.857827 4.36392e-06 Force max component initial, final = 0.74228 3.23606e-06 Final line search alpha, max atom move = 1 3.23606e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5624 | 0.5624 | 0.5624 | 0.0 | 79.55 Neigh | 0.040166 | 0.040166 | 0.040166 | 0.0 | 5.68 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 3.60 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.14 Other | | 0.07777 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 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 = 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 : 1634443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634443 -388.71853 -388.71853 -358.19541 -320.10973 -107.66298 -646.81354 -388.71853 0 1634500 -388.72956 -388.72956 28.856268 7.8218874 56.16175 22.585166 -388.72956 0 1634600 -388.73071 -388.73071 11.334815 -7.6233488 36.511459 5.1163353 -388.73071 0 1634700 -388.73073 -388.73073 -0.60214357 -0.83862255 -0.4573709 -0.51043727 -388.73073 0 1634800 -388.73073 -388.73073 -0.11965705 1.7663074 -1.4197314 -0.70554715 -388.73073 0 1634900 -388.73073 -388.73073 0.40098792 0.34466639 0.44487237 0.41342502 -388.73073 0 1635000 -388.73073 -388.73073 -0.0049767146 -0.012196675 -0.0036799065 0.00094643735 -388.73073 0 1635100 -388.73073 -388.73073 -0.0014660123 0.00037645914 -0.00093622902 -0.0038382669 -388.73073 0 1635200 -388.73073 -388.73073 0.011684563 0.0054381999 -0.0041978679 0.033813356 -388.73073 0 1635298 -388.73073 -388.73073 -0.00015918603 0.00030012029 -0.00016023889 -0.00061743948 -388.73073 0 Loop time of 0.633588 on 1 procs for 855 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 = -388.718526682 -388.730733713 -388.730733713 Force two-norm initial, final = 0.897881 8.75018e-07 Force max component initial, final = 0.772395 7.37517e-07 Final line search alpha, max atom move = 1 7.37517e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49782 | 0.49782 | 0.49782 | 0.0 | 78.57 Neigh | 0.04298 | 0.04298 | 0.04298 | 0.0 | 6.78 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 3.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.14 Other | | 0.06849 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 113 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 : 1635298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635298 -388.8037 -388.8037 -286.78112 -279.88301 -115.5531 -464.90725 -388.8037 0 1635300 -388.80394 -388.80394 -53.300603 -68.31975 -175.59402 84.011963 -388.80394 0 1635400 -388.81219 -388.81219 18.102751 11.392652 30.173555 12.742047 -388.81219 0 1635500 -388.81232 -388.81232 -0.36353317 2.7918307 -3.5503815 -0.33204866 -388.81232 0 1635600 -388.81233 -388.81233 -0.23871186 -0.17201381 -0.1756799 -0.36844188 -388.81233 0 1635700 -388.81233 -388.81233 -0.58348577 -0.69597732 -0.76506391 -0.28941608 -388.81233 0 1635800 -388.81233 -388.81233 0.001961518 -0.0017348355 -0.0023622048 0.0099815944 -388.81233 0 1635900 -388.81233 -388.81233 0.004664809 0.0063371183 0.0050396386 0.0026176702 -388.81233 0 1636000 -388.81233 -388.81233 0.003412329 0.0034369506 0.0021385911 0.0046614451 -388.81233 0 1636100 -388.81233 -388.81233 -4.999796e-05 -2.1590897e-05 -4.6566104e-05 -8.1836878e-05 -388.81233 0 1636152 -388.81233 -388.81233 -2.1875686e-06 -2.2027661e-06 -2.3009214e-06 -2.0590184e-06 -388.81233 0 Loop time of 0.6501 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803703828 -388.812327129 -388.812327129 Force two-norm initial, final = 0.698338 4.62701e-09 Force max component initial, final = 0.554509 2.74192e-09 Final line search alpha, max atom move = 1 2.74192e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52553 | 0.52553 | 0.52553 | 0.0 | 80.84 Neigh | 0.027369 | 0.027369 | 0.027369 | 0.0 | 4.21 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.52 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.15 Other | | 0.07321 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 1636152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636152 -388.89869 -388.89869 -371.55752 -298.66152 -222.08767 -593.92336 -388.89869 0 1636200 -388.90919 -388.90919 5.3974077 -70.103165 69.621336 16.674052 -388.90919 0 1636300 -388.9102 -388.9102 -14.570202 -22.453282 -16.19568 -5.0616444 -388.9102 0 1636400 -388.9103 -388.9103 -0.22782187 -0.39083005 -0.35163037 0.058994823 -388.9103 0 1636500 -388.91031 -388.91031 -1.0628421 -0.56445196 -1.3551909 -1.2688836 -388.91031 0 1636600 -388.91031 -388.91031 -0.044775433 -0.12695288 0.023107999 -0.030481415 -388.91031 0 1636617 -388.91031 -388.91031 0.043409952 -0.030768955 0.071105611 0.089893201 -388.91031 0 Loop time of 0.378067 on 1 procs for 465 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898693631 -388.910306103 -388.910306103 Force two-norm initial, final = 0.87697 0.000152571 Force max component initial, final = 0.707799 0.000107126 Final line search alpha, max atom move = 1 0.000107126 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27511 | 0.27511 | 0.27511 | 0.0 | 72.77 Neigh | 0.049493 | 0.049493 | 0.049493 | 0.0 | 13.09 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.90 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.03817 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 134 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 : 1636617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636617 -389.01995 -389.01995 -479.97764 -327.21829 -191.00616 -921.70848 -389.01995 0 1636700 -389.03379 -389.03379 12.592641 66.601042 -43.91224 15.08912 -389.03379 0 1636800 -389.0343 -389.0343 -0.073642611 0.12612323 -0.34011729 -0.0069337751 -389.0343 0 1636900 -389.03431 -389.03431 -0.98112646 -1.7344214 -0.98974479 -0.21921319 -389.03431 0 1637000 -389.03431 -389.03431 -0.27549332 -0.3739255 -0.37583626 -0.076718194 -389.03431 0 1637100 -389.03431 -389.03431 -0.0084917181 -0.01123112 -0.021561354 0.0073173199 -389.03431 0 1637200 -389.03431 -389.03431 -0.0080359649 -0.0054281557 -0.014383407 -0.0042963318 -389.03431 0 1637300 -389.03431 -389.03431 -9.8040369e-06 -1.1392516e-05 -1.1770505e-05 -6.2490891e-06 -389.03431 0 1637400 -389.03431 -389.03431 2.9717959e-07 4.9651095e-08 4.9811393e-07 3.4377375e-07 -389.03431 0 1637500 -389.03431 -389.03431 1.1213102e-09 -1.5664648e-10 1.9609424e-09 1.5596347e-09 -389.03431 0 1637503 -389.03431 -389.03431 -2.4178216e-08 -3.6756088e-09 -3.4303492e-08 -3.4555548e-08 -389.03431 0 Loop time of 0.663205 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01994708 -389.034314375 -389.034314375 Force two-norm initial, final = 1.2284 5.84978e-11 Force max component initial, final = 1.09717 4.1139e-11 Final line search alpha, max atom move = 1 4.1139e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52765 | 0.52765 | 0.52765 | 0.0 | 79.56 Neigh | 0.036931 | 0.036931 | 0.036931 | 0.0 | 5.57 Comm | 0.024161 | 0.024161 | 0.024161 | 0.0 | 3.64 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.15 Other | | 0.07332 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637503 -389.15656 -389.15656 -336.06563 -131.79875 -91.544575 -784.85355 -389.15656 0 1637600 -389.16593 -389.16593 -5.6922344 0.16653536 -3.7888073 -13.454431 -389.16593 0 1637700 -389.16602 -389.16602 4.4974876 9.8282646 2.3381684 1.3260297 -389.16602 0 1637800 -389.16602 -389.16602 0.81312515 0.80877525 0.85277907 0.77782113 -389.16602 0 1637900 -389.16602 -389.16602 -0.0013299308 0.0098690075 -0.0067007085 -0.0071580913 -389.16602 0 1638000 -389.16602 -389.16602 -0.00085000971 -0.0021910224 -0.00035544177 -3.5649137e-06 -389.16602 0 1638074 -389.16602 -389.16602 -0.00036663171 -0.0004654989 -0.00018049229 -0.00045390395 -389.16602 0 Loop time of 0.473998 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156561286 -389.166019057 -389.166019057 Force two-norm initial, final = 1.00047 8.03226e-07 Force max component initial, final = 0.933309 5.53094e-07 Final line search alpha, max atom move = 1 5.53094e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 74.72 Neigh | 0.050634 | 0.050634 | 0.050634 | 0.0 | 10.68 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.14 Other | | 0.05023 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 132 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 : 1638074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638074 -389.28389 -389.28389 -263.1806 -73.495381 -59.140746 -656.90567 -389.28389 0 1638100 -389.29058 -389.29058 -115.37901 -94.254146 -48.544061 -203.33882 -389.29058 0 1638200 -389.29129 -389.29129 -1.376383 -1.4366352 0.24103442 -2.9335483 -389.29129 0 1638300 -389.29131 -389.29131 0.53145841 1.2386364 -0.44200837 0.79774723 -389.29131 0 1638400 -389.29131 -389.29131 0.37646512 0.39912057 0.54211081 0.18816399 -389.29131 0 1638500 -389.29131 -389.29131 0.4152463 0.3369278 0.35389796 0.55491314 -389.29131 0 1638600 -389.29131 -389.29131 0.48840135 0.37015353 0.70386828 0.39118225 -389.29131 0 1638700 -389.29131 -389.29131 0.33716853 0.4415468 0.57858054 -0.00862176 -389.29131 0 1638800 -389.29131 -389.29131 0.05203092 0.10965714 -0.040275666 0.086711285 -389.29131 0 1638900 -389.29131 -389.29131 -0.00011929691 -0.00018328349 -0.00020927267 3.4665428e-05 -389.29131 0 1639000 -389.29131 -389.29131 0.00014962128 0.00026147097 -6.7089398e-05 0.00025448228 -389.29131 0 1639056 -389.29131 -389.29131 -2.5180889e-07 -1.6250999e-05 5.6519787e-05 -4.1024214e-05 -389.29131 0 Loop time of 0.733557 on 1 procs for 982 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283891593 -389.291307153 -389.291307153 Force two-norm initial, final = 0.838635 8.7851e-08 Force max component initial, final = 0.780696 6.71401e-08 Final line search alpha, max atom move = 1 6.71401e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59036 | 0.59036 | 0.59036 | 0.0 | 80.48 Neigh | 0.034093 | 0.034093 | 0.034093 | 0.0 | 4.65 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 3.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.15 Other | | 0.08166 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 100 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 : 1639056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639056 -389.39957 -389.39957 -231.07477 -79.348688 -66.171159 -547.70445 -389.39957 0 1639100 -389.4048 -389.4048 -1.0203427 1.4621715 3.221229 -7.7444285 -389.4048 0 1639200 -389.40513 -389.40513 7.6040122 3.6586075 5.3866562 13.766773 -389.40513 0 1639300 -389.40514 -389.40514 0.47339681 1.125616 0.23251524 0.062059203 -389.40514 0 1639400 -389.40514 -389.40514 1.4603964 0.94262584 1.7829758 1.6555877 -389.40514 0 1639500 -389.40514 -389.40514 0.15992832 0.26163997 0.53337869 -0.31523369 -389.40514 0 1639600 -389.40514 -389.40514 0.24314457 0.12049703 0.26896759 0.33996907 -389.40514 0 1639700 -389.40514 -389.40514 0.022319587 0.044080239 0.030497584 -0.0076190636 -389.40514 0 1639800 -389.40514 -389.40514 0.0014162044 0.0017390426 0.0021564399 0.00035313078 -389.40514 0 1639900 -389.40514 -389.40514 5.2824623e-06 3.0255424e-05 -1.2100304e-05 -2.3077334e-06 -389.40514 0 1640000 -389.40514 -389.40514 2.5104899e-08 6.2160546e-08 1.7182752e-07 -1.5867337e-07 -389.40514 0 1640082 -389.40514 -389.40514 2.4018611e-08 2.107598e-08 2.5273168e-08 2.5706686e-08 -389.40514 0 Loop time of 0.888494 on 1 procs for 1026 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 = -389.399568119 -389.405137274 -389.405137274 Force two-norm initial, final = 0.709045 6.72108e-11 Force max component initial, final = 0.650609 3.05418e-11 Final line search alpha, max atom move = 1 3.05418e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70494 | 0.70494 | 0.70494 | 0.0 | 79.34 Neigh | 0.03958 | 0.03958 | 0.03958 | 0.0 | 4.45 Comm | 0.029319 | 0.029319 | 0.029319 | 0.0 | 3.30 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.14 Other | | 0.1132 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 98 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 : 1640082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640082 -389.49468 -389.49468 -92.294071 59.913813 -4.4680654 -332.32796 -389.49468 0 1640100 -389.49711 -389.49711 -7.074983 -6.3924882 -4.6723937 -10.160067 -389.49711 0 1640200 -389.49739 -389.49739 5.8608863 6.1627224 5.8230753 5.5968613 -389.49739 0 1640300 -389.4974 -389.4974 -0.24970008 -0.21687692 -0.15341912 -0.3788042 -389.4974 0 1640400 -389.4974 -389.4974 -0.16432869 0.14181835 -0.58514785 -0.04965658 -389.4974 0 1640500 -389.4974 -389.4974 0.010936432 0.014026928 0.0043984316 0.014383935 -389.4974 0 1640550 -389.4974 -389.4974 0.0014697898 0.0020974747 0.00048806244 0.0018238322 -389.4974 0 Loop time of 0.359567 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494683956 -389.497401275 -389.497401275 Force two-norm initial, final = 0.440671 7.17731e-06 Force max component initial, final = 0.394614 2.48954e-06 Final line search alpha, max atom move = 1 2.48954e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28389 | 0.28389 | 0.28389 | 0.0 | 78.95 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 6.28 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.64 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.15 Other | | 0.03937 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1640550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640550 -389.55847 -389.55847 -49.475778 92.439315 44.36666 -285.23331 -389.55847 0 1640600 -389.55963 -389.55963 -15.360688 -2.4160347 -30.810113 -12.855917 -389.55963 0 1640700 -389.55968 -389.55968 0.18551846 0.036584707 0.16790999 0.35206069 -389.55968 0 1640800 -389.55968 -389.55968 -0.076454116 -0.052800475 -0.09937639 -0.077185483 -389.55968 0 1640900 -389.55968 -389.55968 -0.057169636 0.046379471 -0.071791585 -0.14609679 -389.55968 0 1641000 -389.55968 -389.55968 0.0013702586 0.0044052643 2.5161807e-05 -0.00031965041 -389.55968 0 1641050 -389.55968 -389.55968 7.530271e-05 -0.0001350152 0.00052616904 -0.00016524571 -389.55968 0 Loop time of 0.39297 on 1 procs for 500 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 = -389.558468258 -389.559680428 -389.559680428 Force two-norm initial, final = 0.376673 1.51101e-06 Force max component initial, final = 0.33863 6.24594e-07 Final line search alpha, max atom move = 1 6.24594e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31542 | 0.31542 | 0.31542 | 0.0 | 80.26 Neigh | 0.018505 | 0.018505 | 0.018505 | 0.0 | 4.71 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 3.57 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.15 Other | | 0.04433 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1641050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641050 -389.58784 -389.58784 -11.419051 44.468448 73.257454 -151.98305 -389.58784 0 1641100 -389.58806 -389.58806 -4.9995862 -3.882373 -23.47434 12.357955 -389.58806 0 1641200 -389.58806 -389.58806 -0.18161575 -0.82812543 0.21585951 0.067418655 -389.58806 0 1641300 -389.58806 -389.58806 0.075883547 0.055574927 0.059828964 0.11224675 -389.58806 0 1641400 -389.58806 -389.58806 0.0080010501 -4.4902989e-05 0.006010824 0.018037229 -389.58806 0 1641479 -389.58806 -389.58806 -5.2410615e-05 -8.046685e-05 1.5684465e-05 -9.2449461e-05 -389.58806 0 Loop time of 0.346574 on 1 procs for 429 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 = -389.587842494 -389.588063851 -389.588063851 Force two-norm initial, final = 0.210303 6.66886e-07 Force max component initial, final = 0.180421 1.15232e-07 Final line search alpha, max atom move = 1 1.15232e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27379 | 0.27379 | 0.27379 | 0.0 | 79.00 Neigh | 0.020113 | 0.020113 | 0.020113 | 0.0 | 5.80 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 3.63 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.15 Other | | 0.0395 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1641479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641479 -389.58796 -389.58796 56.383268 12.8427 96.622774 59.68433 -389.58796 0 1641500 -389.58804 -389.58804 -0.99859466 -1.1774382 -0.7394101 -1.0789357 -389.58804 0 1641600 -389.58804 -389.58804 0.44744557 0.0058586257 0.84752335 0.48895474 -389.58804 0 1641622 -389.58804 -389.58804 -0.0451623 -0.050447657 -0.04836648 -0.036672763 -389.58804 0 Loop time of 0.10074 on 1 procs for 143 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 = -389.587957874 -389.588042707 -389.588042707 Force two-norm initial, final = 0.139441 0.000103857 Force max component initial, final = 0.114698 5.98917e-05 Final line search alpha, max atom move = 1 5.98917e-05 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082222 | 0.082222 | 0.082222 | 0.0 | 81.62 Neigh | 0.0028882 | 0.0028882 | 0.0028882 | 0.0 | 2.87 Comm | 0.0036643 | 0.0036643 | 0.0036643 | 0.0 | 3.64 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.04 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.16 Other | | 0.01177 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1641622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641622 -389.56441 -389.56441 98.971617 -11.488284 99.888874 208.51426 -389.56441 0 1641700 -389.56492 -389.56492 2.0472241 14.999068 -10.56306 1.705664 -389.56492 0 1641800 -389.56493 -389.56493 0.022131727 -0.078277738 0.015693009 0.12897991 -389.56493 0 1641900 -389.56493 -389.56493 0.04890717 0.08241768 -0.011248445 0.075552276 -389.56493 0 1642000 -389.56493 -389.56493 0.016313806 0.017418328 0.020966153 0.010556937 -389.56493 0 1642033 -389.56493 -389.56493 0.014532441 0.0036755177 0.016381883 0.023539922 -389.56493 0 Loop time of 0.299299 on 1 procs for 411 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564411781 -389.564929369 -389.564929369 Force two-norm initial, final = 0.28514 3.77301e-05 Force max component initial, final = 0.247539 2.79441e-05 Final line search alpha, max atom move = 1 2.79441e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25005 | 0.25005 | 0.25005 | 0.0 | 83.55 Neigh | 0.003123 | 0.003123 | 0.003123 | 0.0 | 1.04 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 3.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.17 Other | | 0.03525 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1642033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642033 -389.52489 -389.52489 54.161683 -80.464309 50.161954 192.78741 -389.52489 0 1642100 -389.52552 -389.52552 -2.357117 -1.4698375 -5.057266 -0.54424747 -389.52552 0 1642200 -389.52553 -389.52553 -0.096826042 1.0503075 -1.120698 -0.22008769 -389.52553 0 1642300 -389.52553 -389.52553 0.22545106 0.16489121 0.24614869 0.26531329 -389.52553 0 1642400 -389.52553 -389.52553 -1.0096577 -1.0734832 -1.0695947 -0.88589523 -389.52553 0 1642500 -389.52553 -389.52553 0.011333665 0.010059335 0.012321045 0.011620614 -389.52553 0 1642600 -389.52553 -389.52553 -8.396773e-05 1.9677261e-05 -0.00011403351 -0.00015754694 -389.52553 0 1642700 -389.52553 -389.52553 3.6301591e-07 -3.9104493e-05 1.4995988e-05 2.5197552e-05 -389.52553 0 1642770 -389.52553 -389.52553 2.7317343e-08 -2.8225946e-07 2.029628e-07 1.6124869e-07 -389.52553 0 Loop time of 0.571624 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524887252 -389.525532066 -389.525532066 Force two-norm initial, final = 0.269166 8.97906e-10 Force max component initial, final = 0.228895 3.35208e-10 Final line search alpha, max atom move = 1 3.35208e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47005 | 0.47005 | 0.47005 | 0.0 | 82.23 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 2.32 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 3.54 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.15 Other | | 0.06708 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642770 -389.47724 -389.47724 19.330413 -125.13743 21.028339 162.10033 -389.47724 0 1642800 -389.47779 -389.47779 19.387036 -7.658242 22.047832 43.771518 -389.47779 0 1642900 -389.47782 -389.47782 -1.3669918 -0.61280003 -1.6151691 -1.8730062 -389.47782 0 1643000 -389.47782 -389.47782 -0.73519715 -0.71427798 -0.51041891 -0.98089455 -389.47782 0 1643100 -389.47782 -389.47782 -0.63601115 -0.53615262 -1.1510099 -0.22087092 -389.47782 0 1643200 -389.47782 -389.47782 -0.0072145094 0.24678074 -0.2552505 -0.013173772 -389.47782 0 1643300 -389.47782 -389.47782 0.013556457 0.017749962 -0.0072058711 0.030125279 -389.47782 0 1643400 -389.47782 -389.47782 0.0061004818 0.01610422 -0.0073514848 0.0095487103 -389.47782 0 1643410 -389.47782 -389.47782 0.0055485506 0.0049140684 0.0017710919 0.0099604916 -389.47782 0 Loop time of 0.500401 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477238144 -389.47781618 -389.47781618 Force two-norm initial, final = 0.25976 1.41376e-05 Force max component initial, final = 0.192479 1.18253e-05 Final line search alpha, max atom move = 1 1.18253e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4079 | 0.4079 | 0.4079 | 0.0 | 81.51 Neigh | 0.016899 | 0.016899 | 0.016899 | 0.0 | 3.38 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 3.51 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.15 Other | | 0.05713 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1643410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643410 -389.52506 -389.52506 -39.512214 0.17950779 58.802767 -177.51892 -389.52506 0 1643500 -389.52572 -389.52572 5.3420452 10.088406 3.7566564 2.1810737 -389.52572 0 1643600 -389.52573 -389.52573 -0.60013547 2.0542821 -1.3186889 -2.5359996 -389.52573 0 1643700 -389.52573 -389.52573 0.10351338 1.3178448 -1.0117689 0.0044642332 -389.52573 0 1643800 -389.52573 -389.52573 -0.051082351 0.18404075 -0.13846749 -0.19882031 -389.52573 0 1643900 -389.52573 -389.52573 0.0011314961 0.036962256 -0.025889144 -0.0076786235 -389.52573 0 1643954 -389.52573 -389.52573 0.0029822369 0.00080969154 0.0043123798 0.0038246395 -389.52573 0 Loop time of 0.438295 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525058184 -389.525731133 -389.525731133 Force two-norm initial, final = 0.240248 1.35409e-05 Force max component initial, final = 0.210797 5.11967e-06 Final line search alpha, max atom move = 1 5.11967e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35034 | 0.35034 | 0.35034 | 0.0 | 79.93 Neigh | 0.021563 | 0.021563 | 0.021563 | 0.0 | 4.92 Comm | 0.015641 | 0.015641 | 0.015641 | 0.0 | 3.57 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.16 Other | | 0.04996 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1643954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643954 -389.48165 -389.48165 -40.042102 -212.45034 -9.3281311 101.65216 -389.48165 0 1644000 -389.48189 -389.48189 -5.6209501 -4.2820888 -7.7291098 -4.8516516 -389.48189 0 1644100 -389.4819 -389.4819 -2.6519813 -3.8871231 -2.5227694 -1.5460513 -389.4819 0 1644200 -389.4819 -389.4819 -1.9615337 -1.217418 -2.2153112 -2.4518721 -389.4819 0 1644300 -389.4819 -389.4819 -0.8315535 -0.97609605 -1.7627219 0.2441574 -389.4819 0 1644400 -389.4819 -389.4819 -0.13814169 -0.21703996 -0.10962614 -0.087758967 -389.4819 0 1644487 -389.4819 -389.4819 0.0024826277 0.0057303233 -0.0018898088 0.0036073687 -389.4819 0 Loop time of 0.376283 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 = -389.481651243 -389.481900137 -389.481900137 Force two-norm initial, final = 0.285101 1.74439e-05 Force max component initial, final = 0.252261 6.80545e-06 Final line search alpha, max atom move = 1 6.80545e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31113 | 0.31113 | 0.31113 | 0.0 | 82.69 Neigh | 0.00898 | 0.00898 | 0.00898 | 0.0 | 2.39 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 3.44 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.15 Other | | 0.04259 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1644487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644487 -389.43944 -389.43944 -25.186563 -186.52167 -12.161905 123.12389 -389.43944 0 1644500 -389.43964 -389.43964 -7.8546322 -25.283323 13.458517 -11.739091 -389.43964 0 1644600 -389.43968 -389.43968 0.76527847 0.71268782 0.97315939 0.60998819 -389.43968 0 1644700 -389.43968 -389.43968 0.0064825628 0.047759133 0.0092384536 -0.037549898 -389.43968 0 1644800 -389.43968 -389.43968 -0.011706678 0.018177558 -0.0075218516 -0.04577574 -389.43968 0 1644900 -389.43968 -389.43968 -0.00034259809 -0.00057958658 -0.0015383943 0.0010901866 -389.43968 0 1645000 -389.43968 -389.43968 -0.00015084857 -5.635858e-05 -0.00023366157 -0.00016252557 -389.43968 0 1645100 -389.43968 -389.43968 -4.4373833e-07 -1.0573769e-06 -2.6768606e-07 -6.1520473e-09 -389.43968 0 1645200 -389.43968 -389.43968 -1.3179011e-07 -1.1454018e-07 -1.6950601e-07 -1.1132415e-07 -389.43968 0 1645267 -389.43968 -389.43968 1.5804815e-09 -8.4278275e-10 -6.6006941e-09 1.2184921e-08 -389.43968 0 Loop time of 0.547956 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439436417 -389.439677544 -389.439677544 Force two-norm initial, final = 0.270706 1.83546e-11 Force max component initial, final = 0.221466 1.44647e-11 Final line search alpha, max atom move = 1 1.44647e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45637 | 0.45637 | 0.45637 | 0.0 | 83.28 Neigh | 0.0093737 | 0.0093737 | 0.0093737 | 0.0 | 1.71 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 3.42 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.15 Other | | 0.06248 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1645267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645267 -389.40239 -389.40239 40.062762 -45.999975 -1.6786255 167.86689 -389.40239 0 1645300 -389.40267 -389.40267 -3.2291488 11.144529 -4.6035268 -16.228448 -389.40267 0 1645400 -389.4027 -389.4027 0.6739057 -0.79581102 1.5749542 1.2425739 -389.4027 0 1645500 -389.4027 -389.4027 -0.29414469 -0.47113362 -0.28399839 -0.12730206 -389.4027 0 1645600 -389.4027 -389.4027 -0.47478758 -0.89332961 -0.69255948 0.16152634 -389.4027 0 1645700 -389.4027 -389.4027 0.031345484 -0.064489994 0.21302763 -0.054501184 -389.4027 0 1645706 -389.4027 -389.4027 0.02192354 0.022020089 0.022760762 0.02098977 -389.4027 0 Loop time of 0.334932 on 1 procs for 439 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402387668 -389.402700593 -389.402700593 Force two-norm initial, final = 0.214547 5.56232e-05 Force max component initial, final = 0.199313 2.70284e-05 Final line search alpha, max atom move = 1 2.70284e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26588 | 0.26588 | 0.26588 | 0.0 | 79.38 Neigh | 0.019782 | 0.019782 | 0.019782 | 0.0 | 5.91 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 3.60 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.15 Other | | 0.03662 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1645706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645706 -389.3752 -389.3752 114.78618 133.94452 11.049006 199.36501 -389.3752 0 1645800 -389.37556 -389.37556 -0.76663247 -1.3767361 -0.014155063 -0.90900624 -389.37556 0 1645900 -389.37557 -389.37557 -0.021706108 -0.01221344 -0.090573512 0.037668627 -389.37557 0 1646000 -389.37557 -389.37557 0.017572498 0.016592385 0.01535399 0.020771118 -389.37557 0 1646100 -389.37557 -389.37557 -1.5949593e-05 -8.1508405e-05 -4.6849932e-05 8.0509557e-05 -389.37557 0 1646200 -389.37557 -389.37557 4.7108944e-08 6.0530613e-07 1.3739299e-07 -6.0137228e-07 -389.37557 0 1646238 -389.37557 -389.37557 1.0326349e-09 -1.3970474e-08 2.0040312e-08 -2.9719336e-09 -389.37557 0 Loop time of 0.420925 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375196567 -389.375569161 -389.375569161 Force two-norm initial, final = 0.291493 6.54969e-11 Force max component initial, final = 0.236728 2.38032e-11 Final line search alpha, max atom move = 1 2.38032e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.338 | 0.338 | 0.338 | 0.0 | 80.30 Neigh | 0.019678 | 0.019678 | 0.019678 | 0.0 | 4.67 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 3.56 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.13 Other | | 0.04759 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1646238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646238 -389.35768 -389.35768 81.639079 100.15113 -5.0866745 149.85278 -389.35768 0 1646300 -389.35784 -389.35784 8.7177724 8.3272877 8.1342394 9.6917902 -389.35784 0 1646400 -389.35785 -389.35785 -0.18685137 -0.085066682 -0.13536317 -0.34012427 -389.35785 0 1646500 -389.35785 -389.35785 0.010356529 0.012337699 0.004120352 0.014611536 -389.35785 0 1646600 -389.35785 -389.35785 -0.00020968795 -0.00086217196 0.00046590313 -0.00023279502 -389.35785 0 1646700 -389.35785 -389.35785 -6.1578951e-05 -5.2838707e-05 -7.783822e-05 -5.4059928e-05 -389.35785 0 1646757 -389.35785 -389.35785 2.07068e-08 -3.1945258e-05 5.158489e-05 -1.9577512e-05 -389.35785 0 Loop time of 0.392043 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357676663 -389.357845207 -389.357845207 Force two-norm initial, final = 0.216891 7.60917e-08 Force max component initial, final = 0.177964 6.12763e-08 Final line search alpha, max atom move = 1 6.12763e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32146 | 0.32146 | 0.32146 | 0.0 | 81.99 Neigh | 0.010801 | 0.010801 | 0.010801 | 0.0 | 2.76 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 3.54 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.15 Other | | 0.04524 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1646757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646757 -389.34559 -389.34559 27.227574 -7.0203813 -15.068282 103.77138 -389.34559 0 1646800 -389.34564 -389.34564 -2.1266014 -3.2016982 4.3086223 -7.4867284 -389.34564 0 1646900 -389.34565 -389.34565 0.40116136 0.27781279 0.57387706 0.35179422 -389.34565 0 1647000 -389.34565 -389.34565 0.39085046 0.12358151 0.790828 0.25814186 -389.34565 0 1647100 -389.34565 -389.34565 0.61109306 1.0336916 0.10883027 0.69075734 -389.34565 0 1647200 -389.34565 -389.34565 0.015247109 -0.0031317037 -0.01356131 0.062434341 -389.34565 0 1647219 -389.34565 -389.34565 -0.01065169 0.01403862 -0.029941043 -0.016052647 -389.34565 0 Loop time of 0.351452 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345591222 -389.345647262 -389.345647262 Force two-norm initial, final = 0.125626 4.38446e-05 Force max component initial, final = 0.123252 3.55653e-05 Final line search alpha, max atom move = 1 3.55653e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29028 | 0.29028 | 0.29028 | 0.0 | 82.59 Neigh | 0.0085895 | 0.0085895 | 0.0085895 | 0.0 | 2.44 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 3.45 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.14 Other | | 0.03987 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1647219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647219 -389.33604 -389.33604 -8.1327366 -88.476201 -12.832459 76.91045 -389.33604 0 1647300 -389.33607 -389.33607 0.63429591 1.2149526 -0.8294993 1.5174344 -389.33607 0 1647400 -389.33607 -389.33607 0.15435935 0.23904732 0.15283872 0.071192009 -389.33607 0 1647500 -389.33607 -389.33607 0.027927729 0.020210781 0.023070704 0.040501702 -389.33607 0 1647600 -389.33607 -389.33607 2.7984071e-05 -0.036844584 0.0060766115 0.030851924 -389.33607 0 1647700 -389.33607 -389.33607 1.4635146e-05 -9.4014896e-05 -0.0011824088 0.0013203291 -389.33607 0 1647800 -389.33607 -389.33607 2.0481561e-08 1.1130371e-07 -1.971023e-07 1.4724328e-07 -389.33607 0 1647834 -389.33607 -389.33607 2.0662672e-07 -7.2525303e-07 2.6073596e-07 1.0843972e-06 -389.33607 0 Loop time of 0.467039 on 1 procs for 615 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 = -389.336035554 -389.336073491 -389.336073491 Force two-norm initial, final = 0.140561 1.65845e-09 Force max component initial, final = 0.10509 1.28786e-09 Final line search alpha, max atom move = 1 1.28786e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38531 | 0.38531 | 0.38531 | 0.0 | 82.50 Neigh | 0.012307 | 0.012307 | 0.012307 | 0.0 | 2.64 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 3.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.15 Other | | 0.05258 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1647834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647834 -389.33448 -389.33448 -19.127857 -98.946154 -18.584476 60.14706 -389.33448 0 1647900 -389.33454 -389.33454 -0.11203444 -0.93569689 -0.93295807 1.5325516 -389.33454 0 1648000 -389.33454 -389.33454 0.21257022 0.33930103 0.14875635 0.14965327 -389.33454 0 1648100 -389.33454 -389.33454 0.0044301602 -0.0018612541 0.024738924 -0.0095871899 -389.33454 0 1648200 -389.33454 -389.33454 0.0098873641 -0.0029400262 0.019916469 0.01268565 -389.33454 0 1648300 -389.33454 -389.33454 3.0695784e-05 8.2658774e-06 1.8699936e-05 6.512154e-05 -389.33454 0 1648400 -389.33454 -389.33454 1.5597243e-06 -2.6090846e-06 2.6711678e-05 -1.942342e-05 -389.33454 0 1648500 -389.33454 -389.33454 1.8941987e-07 -1.868557e-06 1.3464509e-06 1.0903657e-06 -389.33454 0 1648600 -389.33454 -389.33454 7.6199238e-09 9.1462761e-09 8.0667434e-09 5.646752e-09 -389.33454 0 1648624 -389.33454 -389.33454 -8.017644e-09 5.2220265e-09 -8.9659745e-09 -2.0308984e-08 -389.33454 0 Loop time of 0.578271 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334480697 -389.334538292 -389.334538292 Force two-norm initial, final = 0.141645 2.89572e-11 Force max component initial, final = 0.117525 2.41193e-11 Final line search alpha, max atom move = 1 2.41193e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4864 | 0.4864 | 0.4864 | 0.0 | 84.11 Neigh | 0.0054057 | 0.0054057 | 0.0054057 | 0.0 | 0.93 Comm | 0.019473 | 0.019473 | 0.019473 | 0.0 | 3.37 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.16 Other | | 0.06592 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 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 : 1648624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648624 -389.34366 -389.34366 -14.110148 -77.849427 -19.810361 55.329343 -389.34366 0 1648700 -389.34375 -389.34375 -0.108698 -1.3382035 0.98591762 0.026191843 -389.34375 0 1648800 -389.34375 -389.34375 0.078735897 0.10252694 -0.038194148 0.1718749 -389.34375 0 1648900 -389.34375 -389.34375 0.00064597715 0.00072703445 0.0015478561 -0.0003369591 -389.34375 0 1649000 -389.34375 -389.34375 -8.8893913e-07 8.3130469e-06 4.1935779e-06 -1.5173442e-05 -389.34375 0 1649100 -389.34375 -389.34375 -1.3042959e-08 1.5437539e-07 -1.7294217e-07 -2.0562092e-08 -389.34375 0 1649200 -389.34375 -389.34375 1.2443667e-08 1.0636334e-08 1.2162772e-08 1.4531894e-08 -389.34375 0 1649207 -389.34375 -389.34375 -2.6729123e-09 -3.5993201e-09 -3.6459562e-09 -7.7346043e-10 -389.34375 0 Loop time of 0.432875 on 1 procs for 583 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 = -389.343655344 -389.343752265 -389.343752265 Force two-norm initial, final = 0.12208 2.02374e-11 Force max component initial, final = 0.0924657 4.33045e-12 Final line search alpha, max atom move = 1 4.33045e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3639 | 0.3639 | 0.3639 | 0.0 | 84.07 Neigh | 0.0038533 | 0.0038533 | 0.0038533 | 0.0 | 0.89 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.39 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.15 Other | | 0.04968 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1649207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649207 -389.36095 -389.36095 74.109216 113.0598 -2.0855591 111.35341 -389.36095 0 1649300 -389.36105 -389.36105 -0.55752073 0.34652235 -0.73383338 -1.2852511 -389.36105 0 1649400 -389.36105 -389.36105 -0.0091164157 0.012119952 0.030740593 -0.070209792 -389.36105 0 1649500 -389.36105 -389.36105 0.049282463 -0.017786369 0.060883753 0.10475 -389.36105 0 1649600 -389.36105 -389.36105 -2.6820442e-05 -0.00043088044 0.00041127723 -6.0858121e-05 -389.36105 0 1649700 -389.36105 -389.36105 9.2567306e-08 1.3551585e-06 -1.1131802e-06 3.5723667e-08 -389.36105 0 1649769 -389.36105 -389.36105 2.5079066e-09 1.6824303e-09 1.9518632e-09 3.8894264e-09 -389.36105 0 Loop time of 0.387306 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360948479 -389.361050487 -389.361050487 Force two-norm initial, final = 0.190993 6.56098e-12 Force max component initial, final = 0.134285 4.61964e-12 Final line search alpha, max atom move = 1 4.61964e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3182 | 0.3182 | 0.3182 | 0.0 | 82.16 Neigh | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.41 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.39 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.16 Other | | 0.04207 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1649769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649769 -389.38312 -389.38312 123.48096 196.22163 4.7423752 169.47886 -389.38312 0 1649800 -389.38328 -389.38328 1.9924522 0.82871342 4.4246795 0.7239637 -389.38328 0 1649900 -389.3833 -389.3833 0.56865319 0.68086798 0.46264609 0.56244552 -389.3833 0 1650000 -389.38331 -389.38331 -0.024539456 -0.13697878 -0.04235997 0.10572038 -389.38331 0 1650100 -389.38331 -389.38331 0.031333299 0.339984 -0.038992354 -0.20699175 -389.38331 0 1650200 -389.38331 -389.38331 0.0010504484 -0.011987201 0.0089159631 0.0062225827 -389.38331 0 1650285 -389.38331 -389.38331 0.00094118035 0.00087034672 0.00097791288 0.00097528143 -389.38331 0 Loop time of 0.355569 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 = -389.383120925 -389.383305163 -389.383305163 Force two-norm initial, final = 0.309398 1.94258e-06 Force max component initial, final = 0.233083 1.16198e-06 Final line search alpha, max atom move = 1 1.16198e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29508 | 0.29508 | 0.29508 | 0.0 | 82.99 Neigh | 0.0085752 | 0.0085752 | 0.0085752 | 0.0 | 2.41 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 3.41 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.14 Other | | 0.0392 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1650285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650285 -389.40685 -389.40685 130.4405 154.46909 14.658143 222.19427 -389.40685 0 1650300 -389.40702 -389.40702 20.706166 37.361655 49.744691 -24.987847 -389.40702 0 1650400 -389.40716 -389.40716 -2.7908026 -2.4702564 -1.387581 -4.5145704 -389.40716 0 1650500 -389.40716 -389.40716 -1.2179268 -0.81846661 -0.84196759 -1.9933462 -389.40716 0 1650600 -389.40716 -389.40716 -1.4336649 -2.1631501 -1.8210093 -0.31683534 -389.40716 0 1650700 -389.40716 -389.40716 -0.0090911064 0.074063402 -0.039363805 -0.061972916 -389.40716 0 1650800 -389.40716 -389.40716 -0.0002982047 -0.00012633474 -0.00041648327 -0.00035179608 -389.40716 0 1650806 -389.40716 -389.40716 -0.00019787287 4.2730357e-05 -0.00035766774 -0.00027868124 -389.40716 0 Loop time of 0.403442 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406852729 -389.407163419 -389.407163419 Force two-norm initial, final = 0.323846 1.80708e-06 Force max component initial, final = 0.263981 4.25077e-07 Final line search alpha, max atom move = 1 4.25077e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32589 | 0.32589 | 0.32589 | 0.0 | 80.78 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 4.56 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 3.50 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.14 Other | | 0.0444 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1650806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650806 -389.42972 -389.42972 53.178601 52.388717 19.760712 87.386374 -389.42972 0 1650900 -389.42979 -389.42979 -2.9519349 -4.0822696 -3.4119109 -1.3616241 -389.42979 0 1651000 -389.42979 -389.42979 -1.3475727 -0.71183771 -2.1416701 -1.1892103 -389.42979 0 1651100 -389.42979 -389.42979 -0.9373019 -0.81743762 -1.0529424 -0.94152571 -389.42979 0 1651200 -389.42979 -389.42979 0.82438542 0.82700339 0.77128532 0.87486756 -389.42979 0 1651300 -389.42979 -389.42979 0.00099117245 0.0067524219 -0.012642455 0.0088635506 -389.42979 0 1651343 -389.42979 -389.42979 -1.2039075e-05 0.0013888279 -0.00038634427 -0.0010386008 -389.42979 0 Loop time of 0.359227 on 1 procs for 537 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 = -389.429724944 -389.42979428 -389.42979428 Force two-norm initial, final = 0.125967 2.23833e-06 Force max component initial, final = 0.103842 1.65046e-06 Final line search alpha, max atom move = 1 1.65046e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29944 | 0.29944 | 0.29944 | 0.0 | 83.36 Neigh | 0.0073793 | 0.0073793 | 0.0073793 | 0.0 | 2.05 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 3.41 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.15 Other | | 0.03956 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 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 : 1651343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651343 -389.44673 -389.44673 -46.630297 -32.304924 -2.1837671 -105.4022 -389.44673 0 1651400 -389.44688 -389.44688 3.8330227 5.0134313 6.3710151 0.1146216 -389.44688 0 1651500 -389.44689 -389.44689 -0.97285838 -0.7844909 -1.1768693 -0.95721498 -389.44689 0 1651600 -389.44689 -389.44689 -0.028978153 -0.027327181 -0.025601831 -0.034005446 -389.44689 0 1651700 -389.44689 -389.44689 -0.0054125041 -0.005338166 -0.0062705859 -0.0046287604 -389.44689 0 1651783 -389.44689 -389.44689 4.5202193e-05 -1.0194943e-05 0.00015330176 -7.5002371e-06 -389.44689 0 Loop time of 0.359367 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4467306 -389.44688976 -389.44688976 Force two-norm initial, final = 0.134046 3.49436e-07 Force max component initial, final = 0.125261 1.82156e-07 Final line search alpha, max atom move = 1 1.82156e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28477 | 0.28477 | 0.28477 | 0.0 | 79.24 Neigh | 0.021238 | 0.021238 | 0.021238 | 0.0 | 5.91 Comm | 0.012961 | 0.012961 | 0.012961 | 0.0 | 3.61 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.14 Other | | 0.0398 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14309 ave 14309 max 14309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14309 Ave neighs/atom = 123.353 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 : 1651783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651783 -389.45245 -389.45245 -5.5518968 -7.8652087 -7.9778238 -0.81265803 -389.45245 0 1651800 -389.45246 -389.45246 -0.75362131 1.1135718 -1.1115347 -2.262901 -389.45246 0 1651900 -389.45246 -389.45246 0.021808934 -0.029486447 -0.019390528 0.11430378 -389.45246 0 1652000 -389.45246 -389.45246 -0.025097296 -0.081850598 -0.03631991 0.042878618 -389.45246 0 1652100 -389.45246 -389.45246 -0.014682684 -0.0090715729 -0.017205332 -0.017771148 -389.45246 0 1652200 -389.45246 -389.45246 8.1042913e-07 -5.0302126e-05 9.4442167e-05 -4.1708753e-05 -389.45246 0 1652300 -389.45246 -389.45246 1.3784717e-06 2.2793178e-05 -2.5930149e-05 7.2723863e-06 -389.45246 0 1652400 -389.45246 -389.45246 2.7623372e-07 2.650354e-07 2.9708022e-07 2.6658553e-07 -389.45246 0 1652458 -389.45246 -389.45246 -9.0443187e-09 -7.5102239e-09 -1.0968621e-08 -8.654111e-09 -389.45246 0 Loop time of 0.467123 on 1 procs for 675 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452452021 -389.452457858 -389.452457858 Force two-norm initial, final = 0.0161075 2.89366e-11 Force max component initial, final = 0.00947992 1.30338e-11 Final line search alpha, max atom move = 1 1.30338e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3958 | 0.3958 | 0.3958 | 0.0 | 84.73 Neigh | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.33 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 3.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.15 Other | | 0.05334 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 1652458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652458 -389.4418 -389.4418 -132.02391 -104.77623 -37.815112 -253.4804 -389.4418 0 1652500 -389.44219 -389.44219 2.9974298 -5.9439946 13.352538 1.5837458 -389.44219 0 1652600 -389.44224 -389.44224 4.4138145 3.8578793 5.2003245 4.1832397 -389.44224 0 1652700 -389.44225 -389.44225 0.4726896 0.21928366 0.85257599 0.34620915 -389.44225 0 1652800 -389.44225 -389.44225 0.70865499 0.37218316 1.3496015 0.40418032 -389.44225 0 1652900 -389.44225 -389.44225 -0.00059996237 0.0070339141 -0.011522787 0.0026889858 -389.44225 0 1653000 -389.44225 -389.44225 -1.3743291e-05 -0.00012092786 6.7970184e-05 1.1727804e-05 -389.44225 0 1653100 -389.44225 -389.44225 1.1893432e-05 5.4609757e-06 1.7581066e-05 1.2638256e-05 -389.44225 0 1653152 -389.44225 -389.44225 -1.3408359e-06 -1.9043738e-06 -3.4544176e-07 -1.7726922e-06 -389.44225 0 Loop time of 0.504168 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44180036 -389.442247962 -389.442247962 Force two-norm initial, final = 0.330417 3.27938e-09 Force max component initial, final = 0.301204 2.26235e-09 Final line search alpha, max atom move = 1 2.26235e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41451 | 0.41451 | 0.41451 | 0.0 | 82.22 Neigh | 0.016301 | 0.016301 | 0.016301 | 0.0 | 3.23 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 3.42 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05534 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1653152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653152 -389.40904 -389.40904 -126.57957 -144.08381 -48.145905 -187.509 -389.40904 0 1653200 -389.40924 -389.40924 -2.7663836 -6.2997548 2.4302529 -4.4296489 -389.40924 0 1653300 -389.40926 -389.40926 -0.015055254 0.0013692662 0.016831713 -0.063366741 -389.40926 0 1653400 -389.40926 -389.40926 -0.0079359077 -0.1286362 0.13359458 -0.028766102 -389.40926 0 1653500 -389.40926 -389.40926 -0.00035273213 -0.00056071125 -8.9200979e-05 -0.00040828417 -389.40926 0 1653509 -389.40926 -389.40926 -3.4336782e-06 -1.2307829e-05 4.3414186e-06 -2.3346244e-06 -389.40926 0 Loop time of 0.272166 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 = linesearch alpha is zero Energy initial, next-to-last, final = -389.409041922 -389.409257995 -389.409257995 Force two-norm initial, final = 0.28899 9.72948e-07 Force max component initial, final = 0.222761 2.00383e-07 Final line search alpha, max atom move = 0.5 1.00191e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21611 | 0.21611 | 0.21611 | 0.0 | 79.41 Neigh | 0.016999 | 0.016999 | 0.016999 | 0.0 | 6.25 Comm | 0.0097156 | 0.0097156 | 0.0097156 | 0.0 | 3.57 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.15 Other | | 0.02887 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1653509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653509 -389.3457 -389.3457 43.275444 -40.097937 -27.495005 197.41928 -389.3457 0 1653600 -389.34703 -389.34703 -1.702872 -4.0651623 -2.8226654 1.7792118 -389.34703 0 1653700 -389.34703 -389.34703 0.2751518 0.15560135 0.068817176 0.60103689 -389.34703 0 1653800 -389.34703 -389.34703 0.26260489 0.35160704 0.32981019 0.10639743 -389.34703 0 1653900 -389.34703 -389.34703 0.13282124 0.091441495 0.07449794 0.23252428 -389.34703 0 1654000 -389.34703 -389.34703 0.0077545007 0.0089262806 0.0084374716 0.00589975 -389.34703 0 1654100 -389.34703 -389.34703 0.024288704 0.025469836 0.029964577 0.0174317 -389.34703 0 1654200 -389.34703 -389.34703 0.0012273676 0.0011908894 0.001629509 0.00086170457 -389.34703 0 1654300 -389.34703 -389.34703 1.4429777e-06 -4.7001877e-06 -3.8782876e-06 1.2907408e-05 -389.34703 0 1654305 -389.34703 -389.34703 4.7071935e-05 4.898362e-05 4.3532621e-05 4.8699566e-05 -389.34703 0 Loop time of 0.579669 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345700899 -389.347032274 -389.347032274 Force two-norm initial, final = 0.27968 9.71219e-08 Force max component initial, final = 0.234493 5.81956e-08 Final line search alpha, max atom move = 1 5.81956e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47267 | 0.47267 | 0.47267 | 0.0 | 81.54 Neigh | 0.023444 | 0.023444 | 0.023444 | 0.0 | 4.04 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 3.46 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.14 Other | | 0.06257 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1654305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654305 -389.25528 -389.25528 194.54722 70.669443 16.889219 496.08299 -389.25528 0 1654400 -389.25934 -389.25934 1.3827279 3.0556305 2.8387924 -1.7462393 -389.25934 0 1654500 -389.25936 -389.25936 -0.77310777 -0.55554236 -1.4293958 -0.33438512 -389.25936 0 1654600 -389.25936 -389.25936 -0.84219946 -1.8251574 -0.50757664 -0.19386432 -389.25936 0 1654700 -389.25936 -389.25936 0.12710655 0.16191855 0.095653523 0.12374759 -389.25936 0 1654800 -389.25936 -389.25936 0.0052728776 -0.0047958175 0.0031734699 0.01744098 -389.25936 0 1654900 -389.25936 -389.25936 0.00043204391 0.00068737542 0.00039892287 0.00020983345 -389.25936 0 1655000 -389.25936 -389.25936 0.00016147233 8.3302754e-05 0.00018230968 0.00021880455 -389.25936 0 1655046 -389.25936 -389.25936 -0.00049786135 -0.0005250135 -0.00049719348 -0.00047137706 -389.25936 0 Loop time of 0.558574 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 = -389.255276887 -389.259364998 -389.259364998 Force two-norm initial, final = 0.64051 1.02941e-06 Force max component initial, final = 0.589287 6.23943e-07 Final line search alpha, max atom move = 1 6.23943e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45098 | 0.45098 | 0.45098 | 0.0 | 80.74 Neigh | 0.026833 | 0.026833 | 0.026833 | 0.0 | 4.80 Comm | 0.019424 | 0.019424 | 0.019424 | 0.0 | 3.48 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.14 Other | | 0.06041 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1655046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655046 -389.14897 -389.14897 334.78802 196.89267 78.123224 729.34817 -389.14897 0 1655100 -389.15618 -389.15618 6.5249855 -8.9699124 2.2815872 26.263282 -389.15618 0 1655200 -389.15635 -389.15635 -2.6122534 -7.072787 -2.5297435 1.7657704 -389.15635 0 1655300 -389.15638 -389.15638 -0.26034638 -0.24765536 -0.38252286 -0.15086092 -389.15638 0 1655400 -389.15638 -389.15638 -0.049840083 -0.042574847 -0.030540045 -0.076405357 -389.15638 0 1655498 -389.15638 -389.15638 0.00041544476 -0.014533491 0.0026360181 0.013143807 -389.15638 0 Loop time of 0.337541 on 1 procs for 452 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 = -389.148965758 -389.156377369 -389.156377369 Force two-norm initial, final = 0.953131 2.45036e-05 Force max component initial, final = 0.866626 1.72808e-05 Final line search alpha, max atom move = 1 1.72808e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25016 | 0.25016 | 0.25016 | 0.0 | 74.11 Neigh | 0.041749 | 0.041749 | 0.041749 | 0.0 | 12.37 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 3.84 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.13 Other | | 0.03217 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 128 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 : 1655498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655498 -389.03765 -389.03765 344.61124 149.48731 66.416954 817.92945 -389.03765 0 1655500 -389.03821 -389.03821 -35.727941 20.866002 50.943813 -178.99364 -389.03821 0 1655600 -389.04644 -389.04644 22.598916 42.329546 2.5184545 22.948748 -389.04644 0 1655700 -389.04656 -389.04656 2.0218268 6.4815983 8.9172305 -9.3333485 -389.04656 0 1655800 -389.04657 -389.04657 1.6686744 1.1621072 -0.43902183 4.2829377 -389.04657 0 1655900 -389.04657 -389.04657 0.78513097 0.61801029 0.92893614 0.80844649 -389.04657 0 1656000 -389.04657 -389.04657 0.011726246 -0.015276084 0.032050295 0.018404527 -389.04657 0 1656100 -389.04657 -389.04657 -0.00070896432 -0.0038881168 0.0022583748 -0.00049715105 -389.04657 0 1656192 -389.04657 -389.04657 -0.0015823939 -0.0056430732 0.0042662352 -0.0033703439 -389.04657 0 Loop time of 0.54332 on 1 procs for 694 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037647245 -389.046569255 -389.046569255 Force two-norm initial, final = 1.043 9.45219e-06 Force max component initial, final = 0.972391 6.71437e-06 Final line search alpha, max atom move = 1 6.71437e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41768 | 0.41768 | 0.41768 | 0.0 | 76.87 Neigh | 0.047716 | 0.047716 | 0.047716 | 0.0 | 8.78 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.67 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.13 Other | | 0.05712 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 131 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 : 1656192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656192 -388.92546 -388.92546 406.60009 263.04469 118.27032 838.48526 -388.92546 0 1656200 -388.93251 -388.93251 -492.63187 -717.20243 -608.64175 -152.05144 -388.93251 0 1656300 -388.93456 -388.93456 -1.128546 6.538295 -2.2255228 -7.6984101 -388.93456 0 1656400 -388.93461 -388.93461 -2.5094855 -1.2755695 -5.397292 -0.85559506 -388.93461 0 1656500 -388.93461 -388.93461 -1.0321594 -0.95421968 -1.4027098 -0.73954869 -388.93461 0 1656600 -388.93461 -388.93461 -0.042064913 0.050063226 0.75624169 -0.93249966 -388.93461 0 1656700 -388.93461 -388.93461 -0.0021545532 -0.031214653 -0.024344662 0.049095655 -388.93461 0 1656800 -388.93461 -388.93461 -0.0032637525 -0.011035751 -0.0049371978 0.0061816909 -388.93461 0 1656900 -388.93461 -388.93461 0.002621698 -0.011388625 0.01354222 0.0057114994 -388.93461 0 1657000 -388.93461 -388.93461 0.0016854677 0.002498361 0.00097535169 0.0015826903 -388.93461 0 1657075 -388.93461 -388.93461 -1.3053187e-05 -2.1611951e-05 -5.2590868e-06 -1.2288523e-05 -388.93461 0 Loop time of 0.661424 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925458487 -388.934610946 -388.934610946 Force two-norm initial, final = 1.10781 3.03934e-08 Force max component initial, final = 0.997409 2.57248e-08 Final line search alpha, max atom move = 1 2.57248e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53141 | 0.53141 | 0.53141 | 0.0 | 80.34 Neigh | 0.032901 | 0.032901 | 0.032901 | 0.0 | 4.97 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 3.55 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.14 Other | | 0.07252 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 95 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 : 1657075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657075 -388.81936 -388.81936 502.44454 390.58638 194.61997 922.12727 -388.81936 0 1657100 -388.82973 -388.82973 2.9708829 7.6460358 3.5662668 -2.2996538 -388.82973 0 1657200 -388.83073 -388.83073 6.1021581 3.2582607 13.339247 1.7089661 -388.83073 0 1657300 -388.8308 -388.8308 0.78372925 -0.068990424 2.7112358 -0.2910576 -388.8308 0 1657400 -388.8308 -388.8308 1.2513464 0.87945993 0.73075084 2.1438286 -388.8308 0 1657500 -388.83081 -388.83081 0.42160766 0.44288096 0.35929819 0.46264383 -388.83081 0 1657600 -388.83081 -388.83081 0.0046146371 0.081244548 -0.065817054 -0.0015835821 -388.83081 0 1657691 -388.83081 -388.83081 0.001636649 0.0033718459 0.0068871779 -0.0053490769 -388.83081 0 Loop time of 0.488825 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.819361063 -388.83080571 -388.83080571 Force two-norm initial, final = 1.26442 1.20905e-05 Force max component initial, final = 1.09756 8.20331e-06 Final line search alpha, max atom move = 1 8.20331e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37069 | 0.37069 | 0.37069 | 0.0 | 75.83 Neigh | 0.047789 | 0.047789 | 0.047789 | 0.0 | 9.78 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 3.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.14 Other | | 0.05112 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 117 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 : 1657691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657691 -388.72957 -388.72957 457.47707 323.83254 186.48307 862.1156 -388.72957 0 1657700 -388.737 -388.737 -32.113705 19.867701 426.01856 -542.22738 -388.737 0 1657800 -388.7413 -388.7413 -2.1946503 -1.5878213 -2.6582569 -2.3378727 -388.7413 0 1657900 -388.74149 -388.74149 0.57216894 0.59274246 0.45389522 0.66986913 -388.74149 0 1658000 -388.74149 -388.74149 0.96256821 3.0925733 0.69159864 -0.89646734 -388.74149 0 1658100 -388.74149 -388.74149 -0.0016901732 0.054219552 0.0031951167 -0.062485188 -388.74149 0 1658200 -388.74149 -388.74149 0.11688695 0.31046889 -0.20547558 0.24566754 -388.74149 0 1658300 -388.74149 -388.74149 0.031772485 0.016233289 0.053383382 0.025700784 -388.74149 0 1658400 -388.74149 -388.74149 -0.0028697514 -0.0041309205 -0.0096354272 0.0051570935 -388.74149 0 1658500 -388.74149 -388.74149 0.00017317801 0.00093287635 -0.0028943711 0.0024810288 -388.74149 0 1658523 -388.74149 -388.74149 0.0080325191 0.019462503 0.0094623284 -0.0048272746 -388.74149 0 Loop time of 0.687525 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 = -388.729566702 -388.741492325 -388.741492325 Force two-norm initial, final = 1.16375 2.66433e-05 Force max component initial, final = 1.02698 2.3208e-05 Final line search alpha, max atom move = 1 2.3208e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53645 | 0.53645 | 0.53645 | 0.0 | 78.03 Neigh | 0.049671 | 0.049671 | 0.049671 | 0.0 | 7.22 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 3.65 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.14 Other | | 0.07513 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1658523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658523 -388.66178 -388.66178 402.82424 356.57375 140.05918 711.83979 -388.66178 0 1658600 -388.67346 -388.67346 44.006611 81.815006 34.389754 15.815073 -388.67346 0 1658700 -388.67414 -388.67414 -2.0097042 -2.4522723 0.34343699 -3.9202774 -388.67414 0 1658800 -388.67415 -388.67415 2.9284743 3.1098223 3.5677721 2.1078286 -388.67415 0 1658900 -388.67415 -388.67415 -0.11599901 0.08776105 -0.047401168 -0.3883569 -388.67415 0 1659000 -388.67415 -388.67415 -0.16270436 -0.083936232 -0.31053867 -0.093638176 -388.67415 0 1659100 -388.67415 -388.67415 -0.019658012 0.022906792 -0.12392508 0.042044251 -388.67415 0 1659200 -388.67415 -388.67415 -0.015123966 -0.013180616 -0.030951839 -0.001239442 -388.67415 0 1659226 -388.67415 -388.67415 -0.015716897 -0.055718884 -0.021387751 0.029955944 -388.67415 0 Loop time of 0.578536 on 1 procs for 703 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66178489 -388.674147423 -388.674147423 Force two-norm initial, final = 1.00057 0.000110406 Force max component initial, final = 0.84879 6.65233e-05 Final line search alpha, max atom move = 1 6.65233e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44207 | 0.44207 | 0.44207 | 0.0 | 76.41 Neigh | 0.051792 | 0.051792 | 0.051792 | 0.0 | 8.95 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 3.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.14 Other | | 0.06185 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 130 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 : 1659226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659226 -388.6208 -388.6208 291.6011 324.61698 87.576679 462.60964 -388.6208 0 1659300 -388.63054 -388.63054 -4.6839516 -15.057446 8.7580121 -7.7524212 -388.63054 0 1659400 -388.63168 -388.63168 -10.29964 -12.835598 -5.5613955 -12.501926 -388.63168 0 1659500 -388.6317 -388.6317 -0.35521384 -0.1053459 -0.72058988 -0.23970573 -388.6317 0 1659600 -388.6317 -388.6317 -0.051077162 0.019405865 -0.055052429 -0.11758492 -388.6317 0 1659700 -388.6317 -388.6317 0.29830491 0.44070174 0.30022475 0.15398824 -388.6317 0 1659800 -388.6317 -388.6317 0.046916307 0.066486731 0.045862323 0.028399868 -388.6317 0 1659900 -388.6317 -388.6317 0.050969701 0.057890782 0.05659201 0.03842631 -388.6317 0 1660000 -388.6317 -388.6317 0.0055353467 0.018534437 0.00058663537 -0.0025150328 -388.6317 0 1660100 -388.6317 -388.6317 0.0013778909 0.0012261481 0.00053864288 0.0023688816 -388.6317 0 1660200 -388.6317 -388.6317 4.3236909e-06 0.00016668441 -0.00013528662 -1.842672e-05 -388.6317 0 1660229 -388.6317 -388.6317 -7.4112709e-07 -9.8389945e-07 -3.691265e-08 -1.2025692e-06 -388.6317 0 Loop time of 0.782781 on 1 procs for 1003 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620797177 -388.631700413 -388.631700413 Force two-norm initial, final = 0.712117 8.12179e-09 Force max component initial, final = 0.552294 2.02114e-09 Final line search alpha, max atom move = 1 2.02114e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6271 | 0.6271 | 0.6271 | 0.0 | 80.11 Neigh | 0.038311 | 0.038311 | 0.038311 | 0.0 | 4.89 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 3.56 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.15 Other | | 0.08815 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 102 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 : 1660229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660229 -388.59963 -388.59963 318.01837 353.26073 92.46356 508.33082 -388.59963 0 1660300 -388.60942 -388.60942 -13.391451 -17.601042 -18.411996 -4.1613164 -388.60942 0 1660400 -388.61208 -388.61208 31.801364 48.700641 6.2008954 40.502557 -388.61208 0 1660500 -388.61231 -388.61231 -0.10532116 0.35603654 -0.60835915 -0.063640871 -388.61231 0 1660600 -388.61233 -388.61233 -0.37332888 -0.40641725 -0.34632889 -0.36724051 -388.61233 0 1660700 -388.61234 -388.61234 -0.064365456 0.030815446 -0.033586406 -0.19032541 -388.61234 0 1660800 -388.61234 -388.61234 0.0044005539 0.010841595 -0.0082283016 0.010588369 -388.61234 0 1660900 -388.61234 -388.61234 0.011865151 0.0011391643 0.027446855 0.0070094343 -388.61234 0 1661000 -388.61234 -388.61234 3.6272379e-05 -0.00081779278 0.00020208839 0.00072452153 -388.61234 0 1661100 -388.61234 -388.61234 -1.0507835e-09 -7.0855287e-08 3.4560898e-08 3.3142038e-08 -388.61234 0 1661200 -388.61234 -388.61234 1.5132707e-08 1.9962225e-08 1.8526037e-08 6.909859e-09 -388.61234 0 1661237 -388.61234 -388.61234 -1.9940775e-08 -1.1525476e-08 -3.7681475e-08 -1.0615372e-08 -388.61234 0 Loop time of 0.813334 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599626791 -388.612335408 -388.612335408 Force two-norm initial, final = 0.768713 4.92095e-11 Force max component initial, final = 0.607601 4.5158e-11 Final line search alpha, max atom move = 1 4.5158e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63576 | 0.63576 | 0.63576 | 0.0 | 78.17 Neigh | 0.056539 | 0.056539 | 0.056539 | 0.0 | 6.95 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 3.68 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.15 Other | | 0.08975 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 145 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661237 -388.6153 -388.6153 451.72918 505.72362 147.8276 701.63633 -388.6153 0 1661300 -388.62687 -388.62687 45.633825 103.30758 36.869252 -3.2753579 -388.62687 0 1661400 -388.62791 -388.62791 -58.089535 -82.120536 -38.00373 -54.144339 -388.62791 0 1661500 -388.62805 -388.62805 1.3286712 3.2404133 0.62474603 0.12085437 -388.62805 0 1661600 -388.62806 -388.62806 0.35876975 0.1510002 0.43749177 0.48781728 -388.62806 0 1661700 -388.62806 -388.62806 0.067730426 -0.038586858 0.20532173 0.036456403 -388.62806 0 1661800 -388.62806 -388.62806 0.00063025902 0.0032867029 -0.0037063183 0.0023103924 -388.62806 0 1661872 -388.62806 -388.62806 0.00043731205 0.0016257977 0.00030095937 -0.00061482091 -388.62806 0 Loop time of 0.52261 on 1 procs for 635 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615300117 -388.628056264 -388.628056264 Force two-norm initial, final = 1.06371 2.97808e-06 Force max component initial, final = 0.840467 1.94993e-06 Final line search alpha, max atom move = 1 1.94993e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39426 | 0.39426 | 0.39426 | 0.0 | 75.44 Neigh | 0.052004 | 0.052004 | 0.052004 | 0.0 | 9.95 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 3.81 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.14 Other | | 0.05555 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 131 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 : 1661872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661872 -388.64307 -388.64307 170.21262 178.30078 93.866596 238.47048 -388.64307 0 1661900 -388.64396 -388.64396 -18.245997 -28.961966 -11.712985 -14.06304 -388.64396 0 1662000 -388.64423 -388.64423 -2.4654087 -6.969526 0.80125733 -1.2279574 -388.64423 0 1662100 -388.64425 -388.64425 -0.27908085 -0.43924617 -0.0045737972 -0.39342259 -388.64425 0 1662200 -388.64425 -388.64425 -0.60210142 -1.0116758 0.1402455 -0.93487399 -388.64425 0 1662300 -388.64425 -388.64425 0.0011814702 0.010369373 -0.0022059315 -0.0046190305 -388.64425 0 1662378 -388.64425 -388.64425 0.00070746376 -0.0053513753 0.0028606139 0.0046131527 -388.64425 0 Loop time of 0.423014 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64306891 -388.644245937 -388.644245937 Force two-norm initial, final = 0.380316 1.2052e-05 Force max component initial, final = 0.286109 6.42244e-06 Final line search alpha, max atom move = 1 6.42244e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3222 | 0.3222 | 0.3222 | 0.0 | 76.17 Neigh | 0.037519 | 0.037519 | 0.037519 | 0.0 | 8.87 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 3.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.15 Other | | 0.04639 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 92 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 : 1662378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662378 -388.65158 -388.65158 61.839015 74.401026 19.471603 91.644415 -388.65158 0 1662400 -388.6517 -388.6517 -12.154499 -13.87968 -15.80465 -6.7791656 -388.6517 0 1662500 -388.65173 -388.65173 0.79832547 0.4977151 0.91479562 0.98246568 -388.65173 0 1662600 -388.65173 -388.65173 -0.048897308 0.19427689 -0.21855573 -0.12241309 -388.65173 0 1662700 -388.65174 -388.65174 0.19614801 0.32358969 0.12637989 0.13847446 -388.65174 0 1662800 -388.65174 -388.65174 -0.0001480086 0.0020255869 -0.052931861 0.050462248 -388.65174 0 1662900 -388.65174 -388.65174 0.0010148279 0.0021797366 0.0011502318 -0.00028548459 -388.65174 0 1663000 -388.65174 -388.65174 0.00047362079 0.00060819059 0.00048371775 0.00032895403 -388.65174 0 1663100 -388.65174 -388.65174 3.5982325e-06 5.9956749e-05 -5.4118646e-05 4.9565946e-06 -388.65174 0 1663200 -388.65174 -388.65174 1.2973692e-06 1.8256335e-06 8.7393465e-07 1.1925395e-06 -388.65174 0 1663300 -388.65174 -388.65174 1.6251386e-08 1.8361135e-08 1.3526482e-08 1.6866541e-08 -388.65174 0 1663316 -388.65174 -388.65174 8.8970951e-10 -1.7294085e-09 1.7995126e-09 2.5990244e-09 -388.65174 0 Loop time of 0.731558 on 1 procs for 938 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651576081 -388.651735178 -388.651735178 Force two-norm initial, final = 0.14573 7.72379e-12 Force max component initial, final = 0.11 3.11971e-12 Final line search alpha, max atom move = 1 3.11971e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6024 | 0.6024 | 0.6024 | 0.0 | 82.35 Neigh | 0.014544 | 0.014544 | 0.014544 | 0.0 | 1.99 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 3.51 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.15 Other | | 0.08762 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1663316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663316 -388.64816 -388.64816 -28.224168 -34.435591 -8.8190631 -41.417849 -388.64816 0 1663400 -388.64819 -388.64819 0.096868786 0.26858717 0.41974994 -0.39773075 -388.64819 0 1663500 -388.64819 -388.64819 0.070053601 -0.03208044 0.038139919 0.20410132 -388.64819 0 1663600 -388.64819 -388.64819 -0.0040924214 -0.015660452 -0.062811519 0.066194706 -388.64819 0 1663700 -388.64819 -388.64819 -0.0010574533 -0.010183172 0.015050891 -0.0080400793 -388.64819 0 1663800 -388.64819 -388.64819 -9.6469182e-06 9.9037619e-06 1.8975048e-06 -4.0742021e-05 -388.64819 0 1663879 -388.64819 -388.64819 -5.3599023e-05 -7.9261272e-05 7.4579186e-06 -8.8993714e-05 -388.64819 0 Loop time of 0.437691 on 1 procs for 563 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648161199 -388.648194745 -388.648194745 Force two-norm initial, final = 0.0664642 1.45776e-07 Force max component initial, final = 0.0497211 1.06833e-07 Final line search alpha, max atom move = 1 1.06833e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36121 | 0.36121 | 0.36121 | 0.0 | 82.53 Neigh | 0.0076346 | 0.0076346 | 0.0076346 | 0.0 | 1.74 Comm | 0.015484 | 0.015484 | 0.015484 | 0.0 | 3.54 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.15 Other | | 0.05261 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1663879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663879 -388.63424 -388.63424 -105.82164 -128.88179 -32.004415 -156.57873 -388.63424 0 1663900 -388.63462 -388.63462 4.1128282 8.0498951 9.3159053 -5.0273158 -388.63462 0 1664000 -388.63475 -388.63475 -0.48627078 -0.89884073 -1.8467781 1.2868065 -388.63475 0 1664100 -388.63476 -388.63476 -0.023842488 -0.17188694 0.38624326 -0.28588378 -388.63476 0 1664200 -388.63476 -388.63476 -0.079893773 -0.02416487 -0.10331478 -0.11220167 -388.63476 0 1664300 -388.63476 -388.63476 -0.00050655518 -0.00064637183 -0.00025092857 -0.00062236515 -388.63476 0 1664400 -388.63476 -388.63476 -0.00016711819 -0.00013956149 -0.00025789802 -0.00010389506 -388.63476 0 1664491 -388.63476 -388.63476 3.7789417e-07 5.1016865e-07 1.1169732e-07 5.1181654e-07 -388.63476 0 Loop time of 0.480291 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634239633 -388.634756991 -388.634756991 Force two-norm initial, final = 0.250046 2.55294e-09 Force max component initial, final = 0.187955 6.14338e-10 Final line search alpha, max atom move = 1 6.14338e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38364 | 0.38364 | 0.38364 | 0.0 | 79.88 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 4.91 Comm | 0.017366 | 0.017366 | 0.017366 | 0.0 | 3.62 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.16 Other | | 0.05484 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1664491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664491 -388.61369 -388.61369 -236.16698 -236.48765 -153.12293 -318.89036 -388.61369 0 1664500 -388.61498 -388.61498 253.14375 219.69377 303.20741 236.53006 -388.61498 0 1664600 -388.61626 -388.61626 15.667185 -18.120348 27.964713 37.157189 -388.61626 0 1664700 -388.61632 -388.61632 -0.17752756 -0.38484472 -0.17378995 0.026051975 -388.61632 0 1664800 -388.61632 -388.61632 0.34063709 0.50425252 0.20718297 0.31047577 -388.61632 0 1664900 -388.61632 -388.61632 0.15285453 0.17745582 0.10866729 0.17244049 -388.61632 0 1665000 -388.61632 -388.61632 0.045301377 0.035785669 0.047313263 0.052805199 -388.61632 0 1665100 -388.61632 -388.61632 0.00077876617 -0.0030163445 -0.015843755 0.021196398 -388.61632 0 1665200 -388.61632 -388.61632 -0.0086035503 -0.014792827 -0.0030028728 -0.0080149508 -388.61632 0 1665300 -388.61632 -388.61632 -0.00051738576 -0.0004054419 -0.00081089101 -0.00033582438 -388.61632 0 1665400 -388.61632 -388.61632 -5.7937534e-05 -0.00094151875 0.000399868 0.00036783815 -388.61632 0 1665454 -388.61632 -388.61632 1.6488993e-05 2.4288617e-05 1.503926e-05 1.0139102e-05 -388.61632 0 Loop time of 0.737963 on 1 procs for 963 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613693749 -388.616322212 -388.616322212 Force two-norm initial, final = 0.518095 3.74288e-08 Force max component initial, final = 0.382682 2.9129e-08 Final line search alpha, max atom move = 1 2.9129e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58987 | 0.58987 | 0.58987 | 0.0 | 79.93 Neigh | 0.036652 | 0.036652 | 0.036652 | 0.0 | 4.97 Comm | 0.026862 | 0.026862 | 0.026862 | 0.0 | 3.64 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.15 Other | | 0.08326 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1665454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665454 -388.60045 -388.60045 -443.34297 -556.93237 -160.16611 -612.93043 -388.60045 0 1665500 -388.613 -388.613 -6.9770376 -7.8481289 -145.7522 132.66922 -388.613 0 1665600 -388.61811 -388.61811 1.9227127 -1.9731886 -10.843149 18.584475 -388.61811 0 1665700 -388.62079 -388.62079 -2.2336366 -3.5921739 -1.4740036 -1.6347324 -388.62079 0 1665800 -388.62085 -388.62085 5.6369456 7.7433631 1.6192611 7.5482128 -388.62085 0 1665900 -388.62086 -388.62086 -0.97147736 -0.88849844 -1.1837969 -0.84213673 -388.62086 0 1666000 -388.62087 -388.62087 -0.16703944 0.00081709133 -0.3071002 -0.1948352 -388.62087 0 1666100 -388.62087 -388.62087 -0.1642016 -0.0062326637 -0.3131634 -0.17320872 -388.62087 0 1666200 -388.62087 -388.62087 -0.061859321 -0.5693496 -0.34122495 0.72499658 -388.62087 0 1666300 -388.62087 -388.62087 0.01004986 0.044159076 0.014700248 -0.028709744 -388.62087 0 1666400 -388.62087 -388.62087 -0.035391706 -0.037801646 -0.031765809 -0.036607665 -388.62087 0 1666500 -388.62087 -388.62087 -0.0022172423 -0.0082744298 -0.017303916 0.018926619 -388.62087 0 1666600 -388.62087 -388.62087 7.0431101e-06 2.9643655e-06 1.0934911e-05 7.2300543e-06 -388.62087 0 1666700 -388.62087 -388.62087 5.8492851e-08 2.0496442e-07 -4.8919994e-07 4.5971408e-07 -388.62087 0 1666800 -388.62087 -388.62087 1.8139159e-09 3.6815673e-09 -2.8470805e-09 4.607261e-09 -388.62087 0 1666823 -388.62087 -388.62087 -6.5859111e-09 -1.5582764e-09 -6.794865e-09 -1.1404592e-08 -388.62087 0 Loop time of 1.06668 on 1 procs for 1369 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600449478 -388.620868692 -388.620868692 Force two-norm initial, final = 1.02368 2.56986e-11 Force max component initial, final = 0.734959 1.36775e-11 Final line search alpha, max atom move = 1 1.36775e-11 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84973 | 0.84973 | 0.84973 | 0.0 | 79.66 Neigh | 0.055363 | 0.055363 | 0.055363 | 0.0 | 5.19 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 3.64 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.03 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.15 Other | | 0.1209 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666823 -388.6447 -388.6447 -370.26575 -347.82111 -108.18505 -654.79108 -388.6447 0 1666900 -388.6565 -388.6565 -4.741349 -11.658384 11.410336 -13.975999 -388.6565 0 1667000 -388.65708 -388.65708 1.3289581 -1.3979478 3.4002132 1.9846091 -388.65708 0 1667100 -388.65708 -388.65708 1.1681278 0.87914395 0.23370166 2.3915378 -388.65708 0 1667200 -388.65708 -388.65708 0.10690504 0.16225415 0.051262827 0.10719815 -388.65708 0 1667300 -388.65708 -388.65708 -0.0077007019 -0.0091962321 0.00093167894 -0.014837552 -388.65708 0 1667400 -388.65708 -388.65708 -0.0024003207 0.012648383 0.017205965 -0.03705531 -388.65708 0 1667500 -388.65708 -388.65708 6.4661864e-05 -0.00010402165 0.00086730222 -0.00056929498 -388.65708 0 1667600 -388.65708 -388.65708 -3.6102792e-06 0.00018086516 -0.00014165807 -5.0037925e-05 -388.65708 0 1667625 -388.65708 -388.65708 -1.28504e-09 7.4085631e-07 -4.532534e-07 -2.9145803e-07 -388.65708 0 Loop time of 0.662729 on 1 procs for 802 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644700471 -388.657083263 -388.657083263 Force two-norm initial, final = 0.915712 3.21025e-09 Force max component initial, final = 0.783051 8.84901e-10 Final line search alpha, max atom move = 1 8.84901e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51423 | 0.51423 | 0.51423 | 0.0 | 77.59 Neigh | 0.049312 | 0.049312 | 0.049312 | 0.0 | 7.44 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.15 Other | | 0.07342 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14231 ave 14231 max 14231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14231 Ave neighs/atom = 122.681 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667625 -388.703 -388.703 -400.96624 -359.41921 -110.19632 -733.28319 -388.703 0 1667700 -388.71516 -388.71516 3.2059176 14.873478 -14.744439 9.4887141 -388.71516 0 1667800 -388.71595 -388.71595 -1.1761501 -0.38456946 0.80985829 -3.9537391 -388.71595 0 1667900 -388.71596 -388.71596 -1.3853596 -2.2834361 -0.36681543 -1.5058272 -388.71596 0 1668000 -388.71597 -388.71597 4.9526918 5.4788519 5.0208029 4.3584207 -388.71597 0 1668100 -388.71597 -388.71597 0.18014562 0.13769768 -0.25682452 0.65956369 -388.71597 0 1668200 -388.71597 -388.71597 0.0384402 0.04201218 0.10402115 -0.030712732 -388.71597 0 1668300 -388.71597 -388.71597 0.041684952 0.04070934 0.044409878 0.039935637 -388.71597 0 1668400 -388.71597 -388.71597 -0.00018084748 0.0008263831 0.0022104898 -0.0035794153 -388.71597 0 1668500 -388.71597 -388.71597 -5.2285733e-06 -0.00049491275 4.568665e-05 0.00043354038 -388.71597 0 1668600 -388.71597 -388.71597 0.00012448303 0.00021297072 0.00017122903 -1.0750665e-05 -388.71597 0 1668644 -388.71597 -388.71597 4.4003568e-06 6.1434457e-05 -3.6088235e-05 -1.2145152e-05 -388.71597 0 Loop time of 0.784555 on 1 procs for 1019 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 = -388.703004275 -388.715968042 -388.715968042 Force two-norm initial, final = 1.00979 8.72586e-08 Force max component initial, final = 0.875868 7.32908e-08 Final line search alpha, max atom move = 1 7.32908e-08 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6183 | 0.6183 | 0.6183 | 0.0 | 78.81 Neigh | 0.049793 | 0.049793 | 0.049793 | 0.0 | 6.35 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 3.62 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.14 Other | | 0.08675 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 127 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 : 1668644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668644 -388.78678 -388.78678 -341.15473 -323.72886 -167.25651 -532.47882 -388.78678 0 1668700 -388.79651 -388.79651 -38.669919 -147.00207 55.603497 -24.611188 -388.79651 0 1668800 -388.79736 -388.79736 1.3036658 3.0732689 -0.065187882 0.90291646 -388.79736 0 1668900 -388.79739 -388.79739 -1.42136 -3.6524711 -0.51254754 -0.099061301 -388.79739 0 1669000 -388.79739 -388.79739 -0.038616186 0.073884979 0.065227245 -0.25496078 -388.79739 0 1669100 -388.79739 -388.79739 0.0076404456 0.01103869 0.0081796416 0.0037030048 -388.79739 0 1669200 -388.79739 -388.79739 3.5599236e-05 5.0597093e-05 3.4819571e-05 2.1381043e-05 -388.79739 0 1669300 -388.79739 -388.79739 2.8864722e-07 1.908968e-05 -2.2759617e-06 -1.5947776e-05 -388.79739 0 1669400 -388.79739 -388.79739 -1.4829911e-08 -7.0468845e-08 9.3942649e-08 -6.7963537e-08 -388.79739 0 1669500 -388.79739 -388.79739 1.216489e-08 3.4863765e-08 1.9386953e-08 -1.7756048e-08 -388.79739 0 1669517 -388.79739 -388.79739 6.5261621e-09 2.0806201e-08 -1.8038702e-09 5.7615579e-10 -388.79739 0 Loop time of 0.679245 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.786784131 -388.797393268 -388.797393268 Force two-norm initial, final = 0.804543 2.5684e-11 Force max component initial, final = 0.635255 2.47967e-11 Final line search alpha, max atom move = 1 2.47967e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53176 | 0.53176 | 0.53176 | 0.0 | 78.29 Neigh | 0.04671 | 0.04671 | 0.04671 | 0.0 | 6.88 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 3.68 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.15 Other | | 0.07463 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 125 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669517 -388.8855 -388.8855 -330.86522 -240.28594 -182.9986 -569.31111 -388.8855 0 1669600 -388.8964 -388.8964 16.336787 14.243586 11.922176 22.844599 -388.8964 0 1669700 -388.89665 -388.89665 1.791281 1.6259902 1.6960094 2.0518435 -388.89665 0 1669800 -388.89666 -388.89666 -0.85525819 -0.77917982 -1.0695118 -0.71708298 -388.89666 0 1669900 -388.89666 -388.89666 0.055449004 0.054589907 0.054283444 0.05747366 -388.89666 0 1670000 -388.89666 -388.89666 -0.095106719 -0.12956434 -0.069587199 -0.086168616 -388.89666 0 1670100 -388.89666 -388.89666 -1.3606186e-06 3.7082505e-05 -9.8267737e-05 5.7103377e-05 -388.89666 0 1670200 -388.89666 -388.89666 1.7248322e-07 2.0953317e-06 2.5266662e-08 -1.6031487e-06 -388.89666 0 1670300 -388.89666 -388.89666 6.2420492e-07 6.5471186e-07 7.1297423e-07 5.0492869e-07 -388.89666 0 1670400 -388.89666 -388.89666 4.6179769e-09 7.1438228e-09 -6.4198106e-10 7.3520889e-09 -388.89666 0 1670452 -388.89666 -388.89666 -1.8675387e-08 -1.8847335e-08 -1.5777228e-08 -2.1401597e-08 -388.89666 0 Loop time of 0.76638 on 1 procs for 935 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.885500993 -388.896658623 -388.896658623 Force two-norm initial, final = 0.811269 3.89798e-11 Force max component initial, final = 0.678508 2.55079e-11 Final line search alpha, max atom move = 1 2.55079e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60032 | 0.60032 | 0.60032 | 0.0 | 78.33 Neigh | 0.051244 | 0.051244 | 0.051244 | 0.0 | 6.69 Comm | 0.028035 | 0.028035 | 0.028035 | 0.0 | 3.66 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.14 Other | | 0.08549 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670452 -389.00636 -389.00636 -473.22386 -329.24157 -178.02686 -912.40316 -389.00636 0 1670500 -389.0201 -389.0201 -166.66456 -141.09026 -210.34705 -148.55638 -389.0201 0 1670600 -389.02109 -389.02109 -3.367964 -12.246616 -6.691274 8.8339979 -389.02109 0 1670700 -389.02111 -389.02111 0.38472421 0.85322146 -0.00402943 0.30498062 -389.02111 0 1670800 -389.02111 -389.02111 -0.11476772 -0.69231331 -0.022470957 0.37048111 -389.02111 0 1670900 -389.02111 -389.02111 -0.032209499 -0.036271956 -0.025602179 -0.034754362 -389.02111 0 1671000 -389.02111 -389.02111 -0.0078873377 -0.018135031 0.0065015989 -0.012028581 -389.02111 0 1671089 -389.02111 -389.02111 0.00020135058 -0.0002314977 0.0012918864 -0.00045633695 -389.02111 0 Loop time of 0.500664 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006359622 -389.021111456 -389.021111456 Force two-norm initial, final = 1.21593 1.68081e-06 Force max component initial, final = 1.08621 1.53631e-06 Final line search alpha, max atom move = 1 1.53631e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38703 | 0.38703 | 0.38703 | 0.0 | 77.30 Neigh | 0.03933 | 0.03933 | 0.03933 | 0.0 | 7.86 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 3.75 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.15 Other | | 0.05462 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 98 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 : 1671089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671089 -389.14489 -389.14489 -329.98117 -131.04974 -77.950615 -780.94316 -389.14489 0 1671100 -389.152 -389.152 -636.97339 -722.36799 -869.25214 -319.30004 -389.152 0 1671200 -389.15446 -389.15446 32.502291 96.312578 23.404839 -22.210544 -389.15446 0 1671300 -389.15452 -389.15452 1.0096739 -1.8526005 3.2912718 1.5903504 -389.15452 0 1671400 -389.15452 -389.15452 -0.31615619 -0.3686064 -0.2370613 -0.34280088 -389.15452 0 1671500 -389.15452 -389.15452 -0.68505284 -0.6153799 -0.76910467 -0.67067396 -389.15452 0 1671600 -389.15452 -389.15452 0.0055655342 0.0060555386 0.0011061278 0.0095349362 -389.15452 0 1671699 -389.15452 -389.15452 0.0041343062 -0.0052808115 -0.0061673628 0.023851093 -389.15452 0 Loop time of 0.503825 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144892829 -389.154517096 -389.154517096 Force two-norm initial, final = 0.99417 3.45618e-05 Force max component initial, final = 0.928736 2.83715e-05 Final line search alpha, max atom move = 1 2.83715e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37921 | 0.37921 | 0.37921 | 0.0 | 75.27 Neigh | 0.050829 | 0.050829 | 0.050829 | 0.0 | 10.09 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 3.85 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.14 Other | | 0.05358 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 128 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 : 1671699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671699 -389.27621 -389.27621 -295.56844 -126.44408 -81.833844 -678.42739 -389.27621 0 1671700 -389.27644 -389.27644 171.54451 269.38669 289.53321 -44.286365 -389.27644 0 1671800 -389.28409 -389.28409 38.015814 12.402531 62.339298 39.305614 -389.28409 0 1671900 -389.28416 -389.28416 0.78768516 -0.010161608 2.0305131 0.34270394 -389.28416 0 1672000 -389.28416 -389.28416 0.33469927 0.37073025 0.30014653 0.33322103 -389.28416 0 1672100 -389.28416 -389.28416 -0.10023978 0.046346198 -0.41904442 0.071978866 -389.28416 0 1672200 -389.28416 -389.28416 -0.095725861 -0.10178545 -0.026359376 -0.15903275 -389.28416 0 1672300 -389.28416 -389.28416 -0.091835583 0.044030376 0.012739434 -0.33227656 -389.28416 0 1672400 -389.28416 -389.28416 -0.040235335 -0.02181032 -0.034258473 -0.064637212 -389.28416 0 1672500 -389.28416 -389.28416 -0.0021828051 -0.0078901705 0.009512172 -0.0081704167 -389.28416 0 1672600 -389.28416 -389.28416 -0.0014100907 -0.0017693517 -0.00090154993 -0.0015593705 -389.28416 0 1672700 -389.28416 -389.28416 -0.0015131656 -0.00092973609 -0.0015647348 -0.0020450258 -389.28416 0 1672800 -389.28416 -389.28416 -0.00015136875 -0.00015447702 -0.00015309824 -0.00014653098 -389.28416 0 1672900 -389.28416 -389.28416 -2.8411763e-07 -6.331537e-07 -5.8436668e-08 -1.6076253e-07 -389.28416 0 1672960 -389.28416 -389.28416 5.6381981e-09 -2.986186e-08 2.0293864e-08 2.648259e-08 -389.28416 0 Loop time of 0.92925 on 1 procs for 1261 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276206996 -389.284160105 -389.284160105 Force two-norm initial, final = 0.876371 5.44417e-11 Force max component initial, final = 0.80633 3.54667e-11 Final line search alpha, max atom move = 1 3.54667e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76833 | 0.76833 | 0.76833 | 0.0 | 82.68 Neigh | 0.020341 | 0.020341 | 0.020341 | 0.0 | 2.19 Comm | 0.032053 | 0.032053 | 0.032053 | 0.0 | 3.45 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.15 Other | | 0.1069 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1672960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672960 -389.39791 -389.39791 -210.21627 -42.513682 -38.421138 -549.71399 -389.39791 0 1673000 -389.4032 -389.4032 41.152208 94.706556 80.312801 -51.562732 -389.4032 0 1673100 -389.40353 -389.40353 -10.2188 -4.5279069 -7.8482854 -18.280207 -389.40353 0 1673200 -389.40356 -389.40356 -0.11099303 1.84591 1.8793362 -4.0582252 -389.40356 0 1673300 -389.40356 -389.40356 -0.34401517 -0.26834169 -0.55195628 -0.21174755 -389.40356 0 1673400 -389.40356 -389.40356 0.008672179 -0.0085895602 0.0015402445 0.033065853 -389.40356 0 1673500 -389.40356 -389.40356 0.00017048022 1.9405015e-05 -0.00025976589 0.00075180152 -389.40356 0 1673600 -389.40356 -389.40356 4.3200873e-06 -0.0002610994 -0.00030009633 0.00057415599 -389.40356 0 1673700 -389.40356 -389.40356 -6.2648552e-07 -4.4346908e-07 -4.8955013e-07 -9.4643734e-07 -389.40356 0 1673704 -389.40356 -389.40356 1.4592576e-05 3.900222e-05 -1.1870427e-05 1.6645935e-05 -389.40356 0 Loop time of 0.587119 on 1 procs for 744 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39791057 -389.403561351 -389.403561351 Force two-norm initial, final = 0.704026 5.24915e-08 Force max component initial, final = 0.653009 4.63036e-08 Final line search alpha, max atom move = 1 4.63036e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45511 | 0.45511 | 0.45511 | 0.0 | 77.52 Neigh | 0.045308 | 0.045308 | 0.045308 | 0.0 | 7.72 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 3.72 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.15 Other | | 0.06377 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 122 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 : 1673704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673704 -389.49867 -389.49867 -84.622499 83.342948 16.513146 -353.72359 -389.49867 0 1673800 -389.50151 -389.50151 -6.7260678 -7.2353153 -7.7005667 -5.2423214 -389.50151 0 1673900 -389.50151 -389.50151 0.7046927 0.50092499 1.6765129 -0.063359727 -389.50151 0 1674000 -389.50151 -389.50151 0.85308508 1.5733726 -0.44469012 1.4305728 -389.50151 0 1674100 -389.50151 -389.50151 -0.30974253 0.43092714 -0.53917723 -0.8209775 -389.50151 0 1674200 -389.50151 -389.50151 -0.04277543 0.0053962954 -0.12730218 -0.0064204015 -389.50151 0 1674300 -389.50151 -389.50151 -0.0036256456 -0.0024392155 -0.0056390929 -0.0027986283 -389.50151 0 1674400 -389.50151 -389.50151 -0.0038021853 -0.0048540593 -0.0032783436 -0.0032741531 -389.50151 0 1674500 -389.50151 -389.50151 -7.3948631e-07 1.3125149e-05 -4.1872714e-05 2.6529106e-05 -389.50151 0 1674558 -389.50151 -389.50151 7.6744057e-10 3.8630226e-09 -1.3667419e-09 -1.939589e-10 -389.50151 0 Loop time of 0.633018 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49867397 -389.501510084 -389.501510084 Force two-norm initial, final = 0.470331 6.07717e-11 Force max component initial, final = 0.420036 1.08848e-11 Final line search alpha, max atom move = 1 1.08848e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51936 | 0.51936 | 0.51936 | 0.0 | 82.04 Neigh | 0.018655 | 0.018655 | 0.018655 | 0.0 | 2.95 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 3.50 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.16 Other | | 0.07174 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1674558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674558 -389.56811 -389.56811 -57.160218 88.931434 56.102186 -316.51427 -389.56811 0 1674600 -389.56946 -389.56946 18.073284 10.754273 13.640933 29.824648 -389.56946 0 1674700 -389.56953 -389.56953 -1.1315044 -1.9278082 -0.69896624 -0.76773873 -389.56953 0 1674800 -389.56953 -389.56953 -0.35916509 -0.10236608 -0.0073134302 -0.96781576 -389.56953 0 1674900 -389.56953 -389.56953 -0.53052973 -0.79174822 -0.1837772 -0.61606378 -389.56953 0 1675000 -389.56953 -389.56953 -0.031260655 -0.16672485 0.030200271 0.042742612 -389.56953 0 1675100 -389.56953 -389.56953 0.050544893 0.063749868 -0.15227692 0.24016173 -389.56953 0 1675200 -389.56953 -389.56953 -0.077644865 -0.10844725 -0.098670716 -0.025816628 -389.56953 0 1675300 -389.56953 -389.56953 0.00096620186 -0.0079885686 -0.0060142076 0.016901382 -389.56953 0 1675400 -389.56953 -389.56953 8.1312117e-05 4.7752e-05 0.00012404747 7.2136882e-05 -389.56953 0 1675500 -389.56953 -389.56953 -7.1293105e-07 -8.2696704e-07 -7.2977001e-07 -5.8205609e-07 -389.56953 0 1675600 -389.56953 -389.56953 8.3933932e-09 1.9184942e-09 3.9982918e-09 1.9263393e-08 -389.56953 0 1675700 -389.56953 -389.56953 -1.1061173e-09 -7.9880004e-10 -9.0242212e-09 6.5046693e-09 -389.56953 0 1675706 -389.56953 -389.56953 5.854527e-09 7.0369596e-09 5.4368535e-09 5.089768e-09 -389.56953 0 Loop time of 0.912626 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568105654 -389.569527662 -389.569527662 Force two-norm initial, final = 0.413381 1.28673e-11 Force max component initial, final = 0.375787 8.35202e-12 Final line search alpha, max atom move = 1 8.35202e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74442 | 0.74442 | 0.74442 | 0.0 | 81.57 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 3.02 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 3.52 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.15 Other | | 0.107 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1675706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675706 -389.60406 -389.60406 -26.771973 26.611196 76.262371 -183.18949 -389.60406 0 1675800 -389.6044 -389.6044 -0.46054958 -0.42066852 -1.046404 0.085423747 -389.6044 0 1675900 -389.6044 -389.6044 -0.76585293 -0.41440648 -0.99738899 -0.88576332 -389.6044 0 1676000 -389.6044 -389.6044 0.085013223 -0.18691355 0.20848426 0.23346896 -389.6044 0 1676100 -389.6044 -389.6044 0.0017383083 0.010088279 -0.0012404558 -0.0036328979 -389.6044 0 1676200 -389.6044 -389.6044 0.013883333 0.019703943 0.0094362338 0.012509823 -389.6044 0 1676253 -389.6044 -389.6044 -1.6919443e-05 -3.6587334e-05 -0.0004014 0.00038722901 -389.6044 0 Loop time of 0.417938 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 = -389.604060126 -389.604402218 -389.604402218 Force two-norm initial, final = 0.242365 7.53205e-07 Force max component initial, final = 0.217475 4.76446e-07 Final line search alpha, max atom move = 1 4.76446e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33494 | 0.33494 | 0.33494 | 0.0 | 80.14 Neigh | 0.019724 | 0.019724 | 0.019724 | 0.0 | 4.72 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 3.64 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.15 Other | | 0.04732 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1676253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676253 -389.61149 -389.61149 19.953066 -9.7053164 81.796996 -12.232481 -389.61149 0 1676300 -389.61149 -389.61149 0.76557777 -0.21813649 1.8618368 0.65303301 -389.61149 0 1676342 -389.61149 -389.61149 0.0010333702 -0.0064055675 -0.002438194 0.011943872 -389.61149 0 Loop time of 0.0659261 on 1 procs for 89 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611486437 -389.611494423 -389.611494423 Force two-norm initial, final = 0.0990721 2.65871e-05 Force max component initial, final = 0.0971009 1.41794e-05 Final line search alpha, max atom move = 1 1.41794e-05 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053957 | 0.053957 | 0.053957 | 0.0 | 81.84 Neigh | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 2.77 Comm | 0.0023797 | 0.0023797 | 0.0023797 | 0.0 | 3.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.14 Other | | 0.007648 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 1676342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676342 -389.5957 -389.5957 63.464337 -33.147789 89.981659 133.55914 -389.5957 0 1676400 -389.59592 -389.59592 14.775674 22.78004 7.6726547 13.874327 -389.59592 0 1676500 -389.59593 -389.59593 -0.091818211 0.23278905 -0.42056147 -0.087682211 -389.59593 0 1676600 -389.59593 -389.59593 0.047284754 0.051901969 -0.0017588045 0.091711098 -389.59593 0 1676700 -389.59593 -389.59593 -0.045605317 -0.080555845 -0.047066883 -0.0091932218 -389.59593 0 1676800 -389.59593 -389.59593 0.0023822599 0.0044749274 -0.00011958672 0.0027914389 -389.59593 0 1676841 -389.59593 -389.59593 -0.0028573425 -0.0032080523 -0.0025492912 -0.0028146839 -389.59593 0 Loop time of 0.381482 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.595704938 -389.595927671 -389.595927671 Force two-norm initial, final = 0.20108 5.90981e-06 Force max component initial, final = 0.158551 3.80904e-06 Final line search alpha, max atom move = 1 3.80904e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3153 | 0.3153 | 0.3153 | 0.0 | 82.65 Neigh | 0.0072944 | 0.0072944 | 0.0072944 | 0.0 | 1.91 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 3.53 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.15 Other | | 0.04473 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1676841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676841 -389.5636 -389.5636 75.73877 -80.083988 81.510112 225.79019 -389.5636 0 1676900 -389.5641 -389.5641 -0.92461927 -4.7957056 0.71398825 1.3078595 -389.5641 0 1677000 -389.56411 -389.56411 -0.98045577 -2.3663289 -0.89353782 0.31849938 -389.56411 0 1677100 -389.56411 -389.56411 -1.2412184 -2.0679048 0.33385164 -1.9896019 -389.56411 0 1677200 -389.56411 -389.56411 -0.30812135 -1.0357754 0.21251039 -0.10109903 -389.56411 0 1677300 -389.56411 -389.56411 -0.26703859 -0.48845289 -0.63753371 0.32487084 -389.56411 0 1677400 -389.56411 -389.56411 -0.13823999 -0.30397953 -0.010054243 -0.1006862 -389.56411 0 1677500 -389.56411 -389.56411 -0.24758236 0.080579707 -0.1850639 -0.63826289 -389.56411 0 1677600 -389.56411 -389.56411 0.01366074 0.0091414876 0.042680408 -0.010839675 -389.56411 0 1677700 -389.56411 -389.56411 -0.0006847409 -0.00066874092 -0.0006126382 -0.00077284358 -389.56411 0 1677787 -389.56411 -389.56411 -0.00020085564 -0.00021961479 -0.00019889787 -0.00018405427 -389.56411 0 Loop time of 0.710193 on 1 procs for 946 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 = -389.563603941 -389.564113276 -389.564113276 Force two-norm initial, final = 0.30879 4.7519e-07 Force max component initial, final = 0.268061 2.60795e-07 Final line search alpha, max atom move = 1 2.60795e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58231 | 0.58231 | 0.58231 | 0.0 | 81.99 Neigh | 0.019618 | 0.019618 | 0.019618 | 0.0 | 2.76 Comm | 0.025123 | 0.025123 | 0.025123 | 0.0 | 3.54 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.15 Other | | 0.08187 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677787 -389.52257 -389.52257 20.891463 -140.04989 27.405484 175.3188 -389.52257 0 1677800 -389.52293 -389.52293 10.353053 -5.3769451 23.929951 12.506154 -389.52293 0 1677900 -389.52304 -389.52304 -1.6598708 -0.25148282 -6.3973044 1.6691747 -389.52304 0 1678000 -389.52304 -389.52304 0.011333678 0.024745636 0.014057385 -0.0048019883 -389.52304 0 1678100 -389.52304 -389.52304 -0.0022930436 -0.0022647049 0.00092288498 -0.005537311 -389.52304 0 1678200 -389.52304 -389.52304 9.0618561e-06 3.5625978e-05 -5.9014695e-05 5.0574285e-05 -389.52304 0 1678245 -389.52304 -389.52304 2.1694909e-07 -5.9981637e-07 7.9187974e-07 4.5878391e-07 -389.52304 0 Loop time of 0.347237 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522565839 -389.523038286 -389.523038286 Force two-norm initial, final = 0.277152 4.92657e-09 Force max component initial, final = 0.20816 9.40273e-10 Final line search alpha, max atom move = 1 9.40273e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27705 | 0.27705 | 0.27705 | 0.0 | 79.79 Neigh | 0.018786 | 0.018786 | 0.018786 | 0.0 | 5.41 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 3.63 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.15 Other | | 0.03818 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1678245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678245 -389.5613 -389.5613 -70.347692 -2.2484973 20.493647 -229.28823 -389.5613 0 1678300 -389.56192 -389.56192 -5.3159645 -7.4896096 -3.8103503 -4.6479336 -389.56192 0 1678400 -389.56194 -389.56194 0.12675195 0.057730482 -0.091668481 0.41419386 -389.56194 0 1678500 -389.56194 -389.56194 0.058178003 -0.026471425 0.18687537 0.014130062 -389.56194 0 1678600 -389.56194 -389.56194 0.17324346 0.099460905 0.048732667 0.37153682 -389.56194 0 1678700 -389.56194 -389.56194 0.0027044403 0.005518905 -0.028405939 0.031000355 -389.56194 0 1678800 -389.56194 -389.56194 2.1042645e-06 -1.8383693e-05 0.00011573675 -9.1040266e-05 -389.56194 0 1678900 -389.56194 -389.56194 3.6438226e-05 1.7258574e-05 7.4955783e-05 1.7100321e-05 -389.56194 0 1678923 -389.56194 -389.56194 -1.6859133e-06 -1.2075881e-05 4.6190667e-06 2.3990747e-06 -389.56194 0 Loop time of 0.523053 on 1 procs for 678 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561301121 -389.561937298 -389.561937298 Force two-norm initial, final = 0.28494 1.6821e-08 Force max component initial, final = 0.272255 1.43373e-08 Final line search alpha, max atom move = 1 1.43373e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 81.40 Neigh | 0.017896 | 0.017896 | 0.017896 | 0.0 | 3.42 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.49 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.15 Other | | 0.0602 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1678923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678923 -389.52277 -389.52277 -32.412658 -227.14217 -2.5499318 132.45412 -389.52277 0 1679000 -389.52301 -389.52301 -1.0968912 -4.2280419 0.4955373 0.44183082 -389.52301 0 1679100 -389.52301 -389.52301 -0.71241231 -0.55505964 -1.4811566 -0.1010207 -389.52301 0 1679200 -389.52301 -389.52301 -1.0832931 -0.76901602 -0.80124152 -1.6796218 -389.52301 0 1679300 -389.52301 -389.52301 0.7097268 0.90195093 0.53542402 0.69180546 -389.52301 0 1679400 -389.52301 -389.52301 0.002926708 0.0012902518 0.0019122038 0.0055776684 -389.52301 0 1679478 -389.52301 -389.52301 -0.00098091892 -0.00088552391 -0.00089315375 -0.0011640791 -389.52301 0 Loop time of 0.429021 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522767439 -389.523011968 -389.523011968 Force two-norm initial, final = 0.314832 2.2637e-06 Force max component initial, final = 0.269682 1.38174e-06 Final line search alpha, max atom move = 1 1.38174e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34898 | 0.34898 | 0.34898 | 0.0 | 81.34 Neigh | 0.015513 | 0.015513 | 0.015513 | 0.0 | 3.62 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 3.49 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.15 Other | | 0.04878 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1679478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679478 -389.48411 -389.48411 -58.977975 -210.01039 -38.257606 71.334074 -389.48411 0 1679500 -389.48423 -389.48423 -0.93079345 -0.82977622 -0.40624613 -1.556358 -389.48423 0 1679600 -389.48423 -389.48423 0.73417705 0.93428448 0.43348526 0.83476142 -389.48423 0 1679700 -389.48423 -389.48423 0.27243353 0.5123814 0.081206507 0.22371267 -389.48423 0 1679800 -389.48423 -389.48423 0.30047469 0.62283928 0.30296786 -0.024383062 -389.48423 0 1679900 -389.48423 -389.48423 0.016497343 0.012049471 0.024997575 0.012444985 -389.48423 0 1680000 -389.48423 -389.48423 0.0021579025 0.0016294334 0.0024957844 0.0023484897 -389.48423 0 1680100 -389.48423 -389.48423 2.0690562e-05 8.3968774e-06 3.2777218e-05 2.0897592e-05 -389.48423 0 1680200 -389.48423 -389.48423 3.4863098e-07 6.4409324e-08 -1.2058717e-07 1.1020708e-06 -389.48423 0 1680207 -389.48423 -389.48423 -7.3221538e-08 -7.6443069e-08 -7.3001615e-08 -7.0219929e-08 -389.48423 0 Loop time of 0.53963 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 = -389.484114121 -389.4842312 -389.4842312 Force two-norm initial, final = 0.269278 1.85649e-10 Force max component initial, final = 0.249339 9.07727e-11 Final line search alpha, max atom move = 1 9.07727e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45247 | 0.45247 | 0.45247 | 0.0 | 83.85 Neigh | 0.0049736 | 0.0049736 | 0.0049736 | 0.0 | 0.92 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 3.40 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.15 Other | | 0.06285 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1680207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680207 -389.44898 -389.44898 8.235526 -72.057243 -30.944687 127.70851 -389.44898 0 1680300 -389.44916 -389.44916 -0.17594707 -0.094494451 -0.51231941 0.078972639 -389.44916 0 1680400 -389.44916 -389.44916 0.047052306 0.099554995 -0.059966058 0.10156798 -389.44916 0 1680500 -389.44917 -389.44917 0.069755285 0.12724049 -0.07297383 0.15499919 -389.44917 0 1680600 -389.44917 -389.44917 0.029535231 0.11588833 0.15902941 -0.18631205 -389.44917 0 1680700 -389.44917 -389.44917 4.3970643e-05 0.0012044851 -0.0015161262 0.00044355307 -389.44917 0 1680800 -389.44917 -389.44917 2.0148529e-06 -3.1893616e-06 1.8421048e-06 7.3918156e-06 -389.44917 0 1680900 -389.44917 -389.44917 -1.2628361e-08 5.6504858e-08 -9.7301665e-08 2.9117248e-09 -389.44917 0 1681000 -389.44917 -389.44917 -6.3352969e-09 2.9435238e-08 -5.8419735e-08 9.9786063e-09 -389.44917 0 1681034 -389.44917 -389.44917 1.699265e-09 2.8511091e-09 5.0382399e-09 -2.7915541e-09 -389.44917 0 Loop time of 0.582206 on 1 procs for 827 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44898319 -389.449165028 -389.449165028 Force two-norm initial, final = 0.182658 1.07054e-11 Force max component initial, final = 0.151615 5.98204e-12 Final line search alpha, max atom move = 1 5.98204e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48121 | 0.48121 | 0.48121 | 0.0 | 82.65 Neigh | 0.014217 | 0.014217 | 0.014217 | 0.0 | 2.44 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 3.46 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.15 Other | | 0.06562 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681034 -389.42245 -389.42245 106.30942 154.82896 -12.222159 176.32146 -389.42245 0 1681100 -389.42273 -389.42273 3.4216929 -0.16284705 1.1893336 9.238592 -389.42273 0 1681200 -389.42274 -389.42274 0.64306677 1.6350854 -0.098730684 0.39284554 -389.42274 0 1681300 -389.42275 -389.42275 0.18165191 -0.37021672 0.47145475 0.44371772 -389.42275 0 1681400 -389.42275 -389.42275 0.0064690941 0.032995444 0.00045667097 -0.014044832 -389.42275 0 1681500 -389.42275 -389.42275 -0.20275033 -0.21294455 -0.22005066 -0.17525577 -389.42275 0 1681600 -389.42275 -389.42275 -0.0033626196 -0.0037062176 -0.003546797 -0.0028348443 -389.42275 0 1681663 -389.42275 -389.42275 0.00011001463 -0.0013724297 -0.0018010612 0.0035035349 -389.42275 0 Loop time of 0.445535 on 1 procs for 629 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 = -389.422450753 -389.422745183 -389.422745183 Force two-norm initial, final = 0.283215 5.63811e-06 Force max component initial, final = 0.209335 4.15957e-06 Final line search alpha, max atom move = 1 4.15957e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35918 | 0.35918 | 0.35918 | 0.0 | 80.62 Neigh | 0.021316 | 0.021316 | 0.021316 | 0.0 | 4.78 Comm | 0.015726 | 0.015726 | 0.015726 | 0.0 | 3.53 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.15 Other | | 0.04857 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 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 : 1681663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681663 -389.40578 -389.40578 61.278428 80.554066 -27.538166 130.81938 -389.40578 0 1681700 -389.40589 -389.40589 0.91625669 -2.5861779 1.2526093 4.0823387 -389.40589 0 1681800 -389.4059 -389.4059 -0.90656194 -0.70527294 0.50573367 -2.5201466 -389.4059 0 1681900 -389.4059 -389.4059 -0.064284068 -0.18961954 -0.29885365 0.29562099 -389.4059 0 1682000 -389.4059 -389.4059 0.0022663334 -0.28859096 -0.1379129 0.43330286 -389.4059 0 1682100 -389.4059 -389.4059 0.18937986 0.18631573 0.13202289 0.24980095 -389.4059 0 1682200 -389.4059 -389.4059 -0.00051558892 -0.00054661721 -0.00047969609 -0.00052045347 -389.4059 0 1682290 -389.4059 -389.4059 -1.4135544e-06 2.7313194e-07 -8.776655e-06 4.2628599e-06 -389.4059 0 Loop time of 0.454115 on 1 procs for 627 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405777067 -389.405903257 -389.405903257 Force two-norm initial, final = 0.187079 4.58967e-08 Force max component initial, final = 0.155337 1.06064e-08 Final line search alpha, max atom move = 1 1.06064e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37166 | 0.37166 | 0.37166 | 0.0 | 81.84 Neigh | 0.01439 | 0.01439 | 0.01439 | 0.0 | 3.17 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 3.50 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.17 Other | | 0.05125 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1682290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682290 -389.39272 -389.39272 19.918758 -27.155347 -17.267474 104.17909 -389.39272 0 1682300 -389.39275 -389.39275 4.4098496 9.0745538 8.1784734 -4.0234784 -389.39275 0 1682400 -389.39278 -389.39278 0.050846769 0.5837769 -0.32523806 -0.10599853 -389.39278 0 1682500 -389.39278 -389.39278 0.18869445 0.21510524 -0.07573243 0.42671054 -389.39278 0 1682600 -389.39278 -389.39278 0.028899637 0.15208538 -0.099522409 0.03413594 -389.39278 0 1682700 -389.39278 -389.39278 0.0038123427 0.0023515057 0.0034644341 0.0056210883 -389.39278 0 1682752 -389.39278 -389.39278 -0.0039316048 -0.0043489268 -0.0038229726 -0.0036229151 -389.39278 0 Loop time of 0.320867 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 = -389.392718203 -389.392775572 -389.392775572 Force two-norm initial, final = 0.130159 8.8828e-06 Force max component initial, final = 0.123715 5.16483e-06 Final line search alpha, max atom move = 1 5.16483e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26525 | 0.26525 | 0.26525 | 0.0 | 82.67 Neigh | 0.0083432 | 0.0083432 | 0.0083432 | 0.0 | 2.60 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 3.45 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.15 Other | | 0.03567 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1682752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682752 -389.38155 -389.38155 7.73635 -70.310296 -1.0764024 94.595749 -389.38155 0 1682800 -389.38159 -389.38159 1.7960515 5.0579144 -1.3552275 1.6854677 -389.38159 0 1682900 -389.38159 -389.38159 1.8336141 2.5231294 2.2683057 0.70940718 -389.38159 0 1683000 -389.38159 -389.38159 0.91104059 0.96907166 0.20448174 1.5595684 -389.38159 0 1683100 -389.38159 -389.38159 0.87825748 1.5526181 0.56738665 0.51476767 -389.38159 0 1683200 -389.3816 -389.3816 -0.1713951 -0.1172614 -0.15540255 -0.24152133 -389.3816 0 1683300 -389.3816 -389.3816 -0.0085164763 -0.018572403 0.002080939 -0.0090579646 -389.3816 0 1683400 -389.3816 -389.3816 -0.0021854967 -7.3648441e-05 -0.0013849387 -0.005097903 -389.3816 0 1683417 -389.3816 -389.3816 0.0015503437 0.0020318286 0.0013464315 0.0012727711 -389.3816 0 Loop time of 0.486672 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 = -389.381546777 -389.381595337 -389.381595337 Force two-norm initial, final = 0.140435 3.92302e-06 Force max component initial, final = 0.112338 2.4132e-06 Final line search alpha, max atom move = 1 2.4132e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40727 | 0.40727 | 0.40727 | 0.0 | 83.69 Neigh | 0.0062022 | 0.0062022 | 0.0062022 | 0.0 | 1.27 Comm | 0.016445 | 0.016445 | 0.016445 | 0.0 | 3.38 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.15 Other | | 0.05588 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1683417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683417 -389.3782 -389.3782 -34.839308 -156.07003 -6.1772218 57.729325 -389.3782 0 1683500 -389.37826 -389.37826 -0.30246532 -0.76237234 1.1814615 -1.3264851 -389.37826 0 1683600 -389.37826 -389.37826 0.62594111 0.815281 0.41943824 0.64310407 -389.37826 0 1683700 -389.37826 -389.37826 -0.089809957 -0.28442892 -0.35805721 0.37305626 -389.37826 0 1683800 -389.37826 -389.37826 -0.0050073996 0.0036806759 0.021587081 -0.040289956 -389.37826 0 1683900 -389.37826 -389.37826 0.00014235849 -0.0025792807 0.0033368353 -0.00033047907 -389.37826 0 1684000 -389.37826 -389.37826 3.6175223e-07 4.154638e-05 -5.1774801e-05 1.1313678e-05 -389.37826 0 1684100 -389.37826 -389.37826 -8.3905568e-08 -9.064453e-08 -7.7148035e-08 -8.3924141e-08 -389.37826 0 1684189 -389.37826 -389.37826 -9.9658475e-09 -7.7239728e-09 -8.6325305e-09 -1.3541039e-08 -389.37826 0 Loop time of 0.532815 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378200683 -389.378260694 -389.378260694 Force two-norm initial, final = 0.199053 2.15412e-11 Force max component initial, final = 0.185346 1.60785e-11 Final line search alpha, max atom move = 1 1.60785e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44895 | 0.44895 | 0.44895 | 0.0 | 84.26 Neigh | 0.005796 | 0.005796 | 0.005796 | 0.0 | 1.09 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 3.32 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.16 Other | | 0.05941 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1684189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684189 -389.38502 -389.38502 21.037722 -28.795471 5.3367031 86.571933 -389.38502 0 1684200 -389.38507 -389.38507 -8.8947959 -3.2747596 -4.8779434 -18.531685 -389.38507 0 1684300 -389.38509 -389.38509 0.88905235 1.1100386 0.28834905 1.2687695 -389.38509 0 1684400 -389.38509 -389.38509 0.37015283 0.78671703 0.40956329 -0.085821843 -389.38509 0 1684500 -389.38509 -389.38509 0.10384355 0.15254184 0.1667087 -0.0077198875 -389.38509 0 1684600 -389.38509 -389.38509 -0.0012228205 -0.0046612129 -0.00080109481 0.0017938462 -389.38509 0 1684700 -389.38509 -389.38509 -0.0013585178 -0.0012805326 -0.00072815902 -0.0020668616 -389.38509 0 1684800 -389.38509 -389.38509 4.4658579e-07 1.5096425e-06 9.8007371e-07 -1.1499588e-06 -389.38509 0 1684900 -389.38509 -389.38509 -3.5950988e-09 7.0514484e-10 -1.9315322e-08 7.8248805e-09 -389.38509 0 1685000 -389.38509 -389.38509 -5.5102512e-09 -5.6978128e-09 -4.2198055e-09 -6.6131352e-09 -389.38509 0 1685001 -389.38509 -389.38509 1.4794315e-09 3.4434724e-09 -6.2130374e-09 7.2078596e-09 -389.38509 0 Loop time of 0.577891 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 = -389.385022348 -389.385086458 -389.385086458 Force two-norm initial, final = 0.111461 1.41247e-11 Force max component initial, final = 0.102808 8.55897e-12 Final line search alpha, max atom move = 1 8.55897e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48444 | 0.48444 | 0.48444 | 0.0 | 83.83 Neigh | 0.0081694 | 0.0081694 | 0.0081694 | 0.0 | 1.41 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.14 Other | | 0.06484 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1685001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685001 -389.39797 -389.39797 101.80629 147.09676 15.285003 143.03712 -389.39797 0 1685100 -389.39808 -389.39808 1.8595917 -2.2092135 -1.3277414 9.11573 -389.39808 0 1685200 -389.39808 -389.39808 -0.22312093 -0.047842001 -0.54001096 -0.081509836 -389.39808 0 1685300 -389.39808 -389.39808 -0.28978883 -0.028145866 -0.34027917 -0.50094146 -389.39808 0 1685400 -389.39808 -389.39808 0.23547883 0.3037479 0.32276952 0.079919078 -389.39808 0 1685500 -389.39808 -389.39808 -0.0069047171 0.0046680636 -0.0067627664 -0.018619449 -389.39808 0 1685600 -389.39808 -389.39808 -0.0016332706 -0.0045796023 -0.004093333 0.0037731236 -389.39808 0 1685700 -389.39808 -389.39808 0.002525483 0.0018951698 0.0025350548 0.0031462244 -389.39808 0 1685800 -389.39808 -389.39808 -4.9877796e-07 -4.8698699e-07 -5.3374417e-07 -4.7560273e-07 -389.39808 0 1685818 -389.39808 -389.39808 9.558325e-07 1.0259233e-06 9.7227423e-07 8.6929997e-07 -389.39808 0 Loop time of 0.583523 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39796555 -389.398082403 -389.398082403 Force two-norm initial, final = 0.245242 2.05352e-09 Force max component initial, final = 0.174689 1.21839e-09 Final line search alpha, max atom move = 1 1.21839e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48466 | 0.48466 | 0.48466 | 0.0 | 83.06 Neigh | 0.013598 | 0.013598 | 0.013598 | 0.0 | 2.33 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 3.40 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.15 Other | | 0.06446 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1685818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685818 -389.41408 -389.41408 147.69749 214.32783 18.208375 210.55628 -389.41408 0 1685900 -389.41434 -389.41434 -4.0077716 -0.80971601 -8.271378 -2.9422208 -389.41434 0 1686000 -389.41435 -389.41435 -0.12624679 -0.1130591 -0.36329103 0.097609767 -389.41435 0 1686100 -389.41435 -389.41435 -0.14590922 -0.52510946 0.071323925 0.016057864 -389.41435 0 1686200 -389.41435 -389.41435 -0.12858585 -0.064816183 -0.090592739 -0.23034862 -389.41435 0 1686300 -389.41435 -389.41435 -0.00018267567 -0.0001436357 -0.00013001693 -0.00027437439 -389.41435 0 1686400 -389.41435 -389.41435 -1.856566e-05 2.1318347e-05 0.00010913145 -0.00018614677 -389.41435 0 1686500 -389.41435 -389.41435 -3.4036218e-07 -2.6057789e-06 -1.3210364e-06 2.9057287e-06 -389.41435 0 1686600 -389.41435 -389.41435 3.6745479e-08 1.5354e-08 5.7496949e-08 3.7385489e-08 -389.41435 0 1686604 -389.41435 -389.41435 7.7562785e-08 9.3759773e-08 5.6221368e-08 8.2707214e-08 -389.41435 0 Loop time of 0.592509 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414081385 -389.414351265 -389.414351265 Force two-norm initial, final = 0.35839 1.65157e-10 Force max component initial, final = 0.254566 1.11367e-10 Final line search alpha, max atom move = 1 1.11367e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48181 | 0.48181 | 0.48181 | 0.0 | 81.32 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 4.08 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 3.45 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.15 Other | | 0.06507 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 1686604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686604 -389.43105 -389.43105 151.90131 157.27743 25.639716 272.78679 -389.43105 0 1686700 -389.43152 -389.43152 -7.34212 -2.8941033 -7.1405887 -11.991668 -389.43152 0 1686800 -389.43155 -389.43155 -2.949149 -1.6172929 -3.313309 -3.9168449 -389.43155 0 1686900 -389.43155 -389.43155 -0.85713054 -0.7607528 -1.0485633 -0.76207552 -389.43155 0 1687000 -389.43155 -389.43155 -0.0027239795 -0.0024196243 -0.0024817212 -0.0032705929 -389.43155 0 1687018 -389.43155 -389.43155 -0.0029733397 -0.042852781 -0.026598637 0.060531399 -389.43155 0 Loop time of 0.325185 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 = -389.431053371 -389.431549322 -389.431549322 Force two-norm initial, final = 0.376669 9.38485e-05 Force max component initial, final = 0.32407 7.19056e-05 Final line search alpha, max atom move = 1 7.19056e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25164 | 0.25164 | 0.25164 | 0.0 | 77.38 Neigh | 0.027025 | 0.027025 | 0.027025 | 0.0 | 8.31 Comm | 0.011944 | 0.011944 | 0.011944 | 0.0 | 3.67 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.14 Other | | 0.03403 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 1687018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687018 -389.44712 -389.44712 118.25201 77.91191 24.448204 252.39593 -389.44712 0 1687100 -389.44768 -389.44768 -4.2572144 17.758987 -24.516467 -6.0141625 -389.44768 0 1687200 -389.44771 -389.44771 -0.74633028 -0.38353354 -1.1491775 -0.7062798 -389.44771 0 1687300 -389.44771 -389.44771 0.01781149 -0.10197715 -0.072670393 0.22808201 -389.44771 0 1687400 -389.44771 -389.44771 0.17091733 0.22104454 0.20437785 0.08732959 -389.44771 0 1687500 -389.44771 -389.44771 0.011313423 0.0052594009 0.0049278303 0.023753039 -389.44771 0 1687590 -389.44771 -389.44771 0.0007010721 -0.0096899868 -0.0057419526 0.017535156 -389.44771 0 Loop time of 0.453429 on 1 procs for 572 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 = -389.447119965 -389.447713286 -389.447713286 Force two-norm initial, final = 0.316581 3.85042e-05 Force max component initial, final = 0.299924 2.08341e-05 Final line search alpha, max atom move = 1 2.08341e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35147 | 0.35147 | 0.35147 | 0.0 | 77.51 Neigh | 0.036095 | 0.036095 | 0.036095 | 0.0 | 7.96 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 3.65 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.14 Other | | 0.04864 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 90 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 : 1687590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687590 -389.45787 -389.45787 -31.753095 -33.516567 5.3749176 -67.117636 -389.45787 0 1687600 -389.45791 -389.45791 5.630103 -4.98419 46.512005 -24.637506 -389.45791 0 1687700 -389.45794 -389.45794 -0.83670183 -0.14119642 -0.99825202 -1.3706571 -389.45794 0 1687800 -389.45794 -389.45794 -0.0035571227 -0.0047846819 0.026194989 -0.032081675 -389.45794 0 1687900 -389.45794 -389.45794 0.0026234118 0.01137787 -0.032073857 0.028566222 -389.45794 0 1688000 -389.45794 -389.45794 -0.002029725 -0.0019217218 -0.0021958711 -0.0019715822 -389.45794 0 1688008 -389.45794 -389.45794 0.00018164135 0.00023542413 0.0001057856 0.00020371431 -389.45794 0 Loop time of 0.315697 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457865724 -389.457937832 -389.457937832 Force two-norm initial, final = 0.0912471 1.30809e-06 Force max component initial, final = 0.0797778 2.98744e-07 Final line search alpha, max atom move = 1 2.98744e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2624 | 0.2624 | 0.2624 | 0.0 | 83.12 Neigh | 0.0060842 | 0.0060842 | 0.0060842 | 0.0 | 1.93 Comm | 0.010704 | 0.010704 | 0.010704 | 0.0 | 3.39 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.14 Other | | 0.03598 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 1688008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688008 -389.45711 -389.45711 -13.743421 -19.103535 6.7859349 -28.912661 -389.45711 0 1688100 -389.45712 -389.45712 0.083578654 0.23188166 -0.16081015 0.17966445 -389.45712 0 1688200 -389.45712 -389.45712 -0.032786403 0.048710173 -0.13574946 -0.011319921 -389.45712 0 1688300 -389.45712 -389.45712 0.038130796 0.12293174 -0.020341241 0.011801892 -389.45712 0 1688400 -389.45712 -389.45712 -0.011307359 -0.040616647 0.014574905 -0.0078803359 -389.45712 0 1688500 -389.45712 -389.45712 -1.2947684e-06 3.3796839e-05 -6.5373939e-05 2.7692795e-05 -389.45712 0 1688600 -389.45712 -389.45712 3.9559968e-05 3.076489e-05 4.7032727e-05 4.0882286e-05 -389.45712 0 1688648 -389.45712 -389.45712 -1.8952076e-08 1.221587e-07 -2.8186576e-07 1.0285083e-07 -389.45712 0 Loop time of 0.471912 on 1 procs for 640 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457112035 -389.45712096 -389.45712096 Force two-norm initial, final = 0.0421409 1.01527e-09 Force max component initial, final = 0.0343637 3.34986e-10 Final line search alpha, max atom move = 1 3.34986e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39925 | 0.39925 | 0.39925 | 0.0 | 84.60 Neigh | 0.0027828 | 0.0027828 | 0.0027828 | 0.0 | 0.59 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 4.58 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.14 Other | | 0.04747 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 1688648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688648 -389.43931 -389.43931 -177.90427 -140.86359 -25.177516 -367.67171 -389.43931 0 1688700 -389.44014 -389.44014 -0.04268137 1.1042562 -3.4275031 2.1952028 -389.44014 0 1688800 -389.44025 -389.44025 -2.8013656 -4.1658192 -1.565505 -2.6727725 -389.44025 0 1688900 -389.44025 -389.44025 0.62189073 0.21410638 1.0026902 0.64887559 -389.44025 0 1689000 -389.44025 -389.44025 0.10838192 -0.36003527 0.8217635 -0.13658246 -389.44025 0 1689100 -389.44025 -389.44025 0.0071757896 0.015982613 0.0066177241 -0.0010729682 -389.44025 0 1689146 -389.44025 -389.44025 0.0093995251 0.0093247471 0.0076391991 0.011234629 -389.44025 0 Loop time of 0.344446 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439308596 -389.440250003 -389.440250003 Force two-norm initial, final = 0.470796 2.00795e-05 Force max component initial, final = 0.436974 1.33544e-05 Final line search alpha, max atom move = 1 1.33544e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26995 | 0.26995 | 0.26995 | 0.0 | 78.37 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 7.79 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 3.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.15 Other | | 0.03467 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 1689146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689146 -389.39999 -389.39999 -93.152141 -127.86992 -25.48353 -126.10297 -389.39999 0 1689200 -389.40018 -389.40018 -1.6590744 -5.9929465 -2.4429644 3.4586877 -389.40018 0 1689300 -389.40019 -389.40019 -0.21175185 -0.30240862 -0.097209122 -0.23563779 -389.40019 0 1689400 -389.40019 -389.40019 -0.0059757255 0.16622604 0.025420599 -0.20957381 -389.40019 0 1689500 -389.40019 -389.40019 -0.060564163 -0.06308068 -0.059494591 -0.059117217 -389.40019 0 1689600 -389.40019 -389.40019 0.093302965 0.089635673 0.10738566 0.082887566 -389.40019 0 1689700 -389.40019 -389.40019 -0.00013837641 -0.00088082686 -0.00034847704 0.00081417468 -389.40019 0 1689800 -389.40019 -389.40019 -0.00015048005 -0.00012044694 -0.00020268132 -0.00012831189 -389.40019 0 1689900 -389.40019 -389.40019 2.3108446e-08 -2.012709e-07 4.1823056e-07 -1.4763432e-07 -389.40019 0 1690000 -389.40019 -389.40019 1.8804532e-08 -1.362529e-08 4.2779402e-09 6.5760947e-08 -389.40019 0 1690037 -389.40019 -389.40019 -1.463446e-09 2.1256832e-09 -7.4927153e-09 9.7669408e-10 -389.40019 0 Loop time of 0.671654 on 1 procs for 891 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 = -389.399989937 -389.400186703 -389.400186703 Force two-norm initial, final = 0.221099 1.12407e-11 Force max component initial, final = 0.151922 8.90038e-12 Final line search alpha, max atom move = 1 8.90038e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5665 | 0.5665 | 0.5665 | 0.0 | 84.34 Neigh | 0.0089419 | 0.0089419 | 0.0089419 | 0.0 | 1.33 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 2.88 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.14 Other | | 0.07579 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1690037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690037 -389.32998 -389.32998 56.263415 -44.782653 -23.126205 236.6991 -389.32998 0 1690100 -389.3316 -389.3316 6.197894 5.6834509 7.5527132 5.3575179 -389.3316 0 1690200 -389.33161 -389.33161 -0.48236009 0.72481959 -0.21343219 -1.9584677 -389.33161 0 1690300 -389.33161 -389.33161 -0.35856475 -0.1897654 -0.025506111 -0.86042274 -389.33161 0 1690400 -389.33161 -389.33161 0.053238831 0.4937726 -0.025491828 -0.30856428 -389.33161 0 1690500 -389.33161 -389.33161 0.015528032 0.01282556 0.023305547 0.010452988 -389.33161 0 1690590 -389.33161 -389.33161 0.0032809173 0.0035780943 0.003723043 0.0025416145 -389.33161 0 Loop time of 0.392881 on 1 procs for 553 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329978886 -389.331614939 -389.331614939 Force two-norm initial, final = 0.325176 6.84088e-06 Force max component initial, final = 0.281187 4.42309e-06 Final line search alpha, max atom move = 1 4.42309e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32559 | 0.32559 | 0.32559 | 0.0 | 82.87 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 4.69 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 3.12 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.14 Other | | 0.03596 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1690590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690590 -389.23475 -389.23475 200.9863 59.785328 14.752057 528.4215 -389.23475 0 1690600 -389.23814 -389.23814 -78.995332 -144.81453 -172.88856 80.717103 -389.23814 0 1690700 -389.23925 -389.23925 -10.120091 -16.273448 -0.99761599 -13.08921 -389.23925 0 1690800 -389.23928 -389.23928 -0.033793948 -0.058989153 -0.083121887 0.040729197 -389.23928 0 1690900 -389.23928 -389.23928 -0.27044088 -0.063757514 -0.40682919 -0.34073594 -389.23928 0 1691000 -389.23928 -389.23928 -0.13027981 -0.10484219 -0.091102878 -0.19489435 -389.23928 0 1691100 -389.23928 -389.23928 -0.3676348 -0.58923945 -0.10119941 -0.41246554 -389.23928 0 1691200 -389.23928 -389.23928 -0.24107317 -0.042642522 -0.51799981 -0.16257716 -389.23928 0 1691300 -389.23928 -389.23928 0.00070798862 -0.0043775817 -0.0035566035 0.010058151 -389.23928 0 1691400 -389.23928 -389.23928 0.0017352386 0.0020263891 0.00048838668 0.00269094 -389.23928 0 1691465 -389.23928 -389.23928 2.7707724e-07 3.0397179e-06 1.6976512e-06 -3.9061373e-06 -389.23928 0 Loop time of 0.61424 on 1 procs for 875 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234746169 -389.239277893 -389.239277893 Force two-norm initial, final = 0.676512 3.32373e-08 Force max component initial, final = 0.627804 7.10995e-09 Final line search alpha, max atom move = 1 7.10995e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48979 | 0.48979 | 0.48979 | 0.0 | 79.74 Neigh | 0.037838 | 0.037838 | 0.037838 | 0.0 | 6.16 Comm | 0.022028 | 0.022028 | 0.022028 | 0.0 | 3.59 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.15 Other | | 0.06348 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691465 -389.12603 -389.12603 332.0124 180.97326 73.198403 741.86553 -389.12603 0 1691500 -389.1333 -389.1333 -2.5875361 14.477371 -7.9650287 -14.274951 -389.1333 0 1691600 -389.13375 -389.13375 -14.829706 -36.240755 -2.7116268 -5.5367372 -389.13375 0 1691700 -389.13377 -389.13377 -2.3629641 -2.4966405 -2.6013616 -1.9908904 -389.13377 0 1691800 -389.13377 -389.13377 -0.29026529 -0.38562349 -0.28599877 -0.19917359 -389.13377 0 1691900 -389.13377 -389.13377 -0.032755969 -0.060999973 -0.0060431521 -0.031224783 -389.13377 0 1692000 -389.13377 -389.13377 -0.16733986 -0.25510207 -0.073613655 -0.17330385 -389.13377 0 1692100 -389.13377 -389.13377 -0.1159334 0.0068379052 -0.21349876 -0.14113935 -389.13377 0 1692200 -389.13377 -389.13377 0.0030421026 0.004634217 -0.015591224 0.020083314 -389.13377 0 1692279 -389.13377 -389.13377 -0.0018036264 -0.011174653 0.00022670579 0.0055370683 -389.13377 0 Loop time of 0.595337 on 1 procs for 814 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12603312 -389.133768684 -389.133768684 Force two-norm initial, final = 0.960925 1.88077e-05 Force max component initial, final = 0.881676 1.32906e-05 Final line search alpha, max atom move = 1 1.32906e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 80.79 Neigh | 0.037466 | 0.037466 | 0.037466 | 0.0 | 6.29 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 3.35 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.13 Other | | 0.05607 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 1692279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692279 -389.01567 -389.01567 370.58411 223.54101 88.124784 800.08655 -389.01567 0 1692300 -389.02305 -389.02305 -101.68194 -117.86925 -103.26222 -83.91434 -389.02305 0 1692400 -389.02366 -389.02366 6.0432829 15.109679 -1.0496787 4.0698482 -389.02366 0 1692500 -389.02367 -389.02367 -0.033467059 0.097408868 -0.10876821 -0.08904183 -389.02367 0 1692600 -389.02367 -389.02367 -0.038709881 -0.17712095 -0.10463381 0.16562511 -389.02367 0 1692700 -389.02367 -389.02367 0.00061443387 -0.0021129162 0.0026466354 0.0013095824 -389.02367 0 1692800 -389.02367 -389.02367 4.7250984e-06 2.9070247e-05 1.7956062e-06 -1.6690558e-05 -389.02367 0 1692883 -389.02367 -389.02367 7.2499025e-08 3.2330293e-08 6.7751981e-08 1.174148e-07 -389.02367 0 Loop time of 0.409112 on 1 procs for 604 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 = -389.015674767 -389.023669165 -389.023669165 Force two-norm initial, final = 1.04482 2.3436e-10 Force max component initial, final = 0.951401 1.39618e-10 Final line search alpha, max atom move = 1 1.39618e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32308 | 0.32308 | 0.32308 | 0.0 | 78.97 Neigh | 0.028755 | 0.028755 | 0.028755 | 0.0 | 7.03 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 3.57 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Other | | 0.04201 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1692883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692883 -388.90297 -388.90297 424.45984 292.05002 118.78102 862.54847 -388.90297 0 1692900 -388.91137 -388.91137 71.584222 50.850727 92.868739 71.0332 -388.91137 0 1693000 -388.91246 -388.91246 1.25713 -4.0568216 5.0143152 2.8138965 -388.91246 0 1693100 -388.9125 -388.9125 0.35456136 -0.33314211 -2.6558391 4.0526653 -388.9125 0 1693200 -388.9125 -388.9125 1.1610892 -0.16649756 3.2586556 0.39110951 -388.9125 0 1693300 -388.9125 -388.9125 -0.0076530699 -0.077348694 0.11066978 -0.056280298 -388.9125 0 1693400 -388.9125 -388.9125 -0.017923648 -0.017622435 -0.015884766 -0.020263744 -388.9125 0 1693500 -388.9125 -388.9125 -0.00011044049 2.7961583e-05 -0.0003382318 -2.1051254e-05 -388.9125 0 1693511 -388.9125 -388.9125 6.222579e-05 -0.00039812585 0.00038588298 0.00019892024 -388.9125 0 Loop time of 0.459744 on 1 procs for 628 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 = -388.902972638 -388.912497924 -388.912497924 Force two-norm initial, final = 1.14464 7.11891e-07 Force max component initial, final = 1.02618 4.73962e-07 Final line search alpha, max atom move = 1 4.73962e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35702 | 0.35702 | 0.35702 | 0.0 | 77.66 Neigh | 0.034381 | 0.034381 | 0.034381 | 0.0 | 7.48 Comm | 0.016138 | 0.016138 | 0.016138 | 0.0 | 3.51 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.05152 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693511 -388.79849 -388.79849 452.19331 318.05213 141.9998 896.52801 -388.79849 0 1693600 -388.80912 -388.80912 -22.877415 -28.224313 -18.497767 -21.910164 -388.80912 0 1693700 -388.80925 -388.80925 -1.1976697 -1.2975651 -0.79050675 -1.5049373 -388.80925 0 1693800 -388.80925 -388.80925 -1.2779242 -0.63236893 -1.6571935 -1.5442102 -388.80925 0 1693900 -388.80925 -388.80925 -0.017885117 -0.0088320928 -0.0072899174 -0.03753334 -388.80925 0 1694000 -388.80925 -388.80925 -0.0016342582 -0.00030237813 0.00025876193 -0.0048591583 -388.80925 0 1694100 -388.80925 -388.80925 -2.1161019e-05 2.9222272e-05 3.9360837e-05 -0.00013206616 -388.80925 0 1694144 -388.80925 -388.80925 -0.00034905247 0.00013324417 0.00027618586 -0.0014565874 -388.80925 0 Loop time of 0.436851 on 1 procs for 633 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 = -388.798490328 -388.809248721 -388.809248721 Force two-norm initial, final = 1.19435 1.80752e-06 Force max component initial, final = 1.06728 1.73403e-06 Final line search alpha, max atom move = 1 1.73403e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35388 | 0.35388 | 0.35388 | 0.0 | 81.01 Neigh | 0.017805 | 0.017805 | 0.017805 | 0.0 | 4.08 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.05038 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694144 -388.70742 -388.70742 467.18562 351.59947 171.10528 878.85212 -388.70742 0 1694200 -388.71912 -388.71912 19.072608 22.694882 25.075618 9.447324 -388.71912 0 1694300 -388.71995 -388.71995 11.452331 14.77362 -2.8722169 22.455588 -388.71995 0 1694400 -388.71996 -388.71996 0.5496816 0.26086307 0.90225767 0.48592405 -388.71996 0 1694500 -388.71996 -388.71996 -0.34314204 -0.33961421 -0.40904065 -0.28077127 -388.71996 0 1694600 -388.71996 -388.71996 -0.061706664 -0.22884347 0.0030496302 0.040673845 -388.71996 0 1694700 -388.71996 -388.71996 -0.044361501 -0.1254316 -0.059626145 0.051973236 -388.71996 0 1694800 -388.71996 -388.71996 -0.023245344 -0.020394939 -0.042399388 -0.006941706 -388.71996 0 1694900 -388.71996 -388.71996 0.002669574 0.00091546342 0.0023345125 0.0047587461 -388.71996 0 1695000 -388.71996 -388.71996 -0.0015512504 -0.0046359617 -0.0049869017 0.0049691123 -388.71996 0 1695100 -388.71996 -388.71996 -0.00044812196 -0.00038867561 -0.0004039898 -0.00055170047 -388.71996 0 1695200 -388.71996 -388.71996 7.8153367e-07 1.7317775e-06 -1.6378387e-07 7.766074e-07 -388.71996 0 1695300 -388.71996 -388.71996 -1.3429544e-08 8.0486239e-08 -2.239395e-07 1.0316463e-07 -388.71996 0 1695343 -388.71996 -388.71996 9.7781142e-09 1.1583545e-08 1.1164169e-08 6.5866283e-09 -388.71996 0 Loop time of 0.795444 on 1 procs for 1199 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707419521 -388.719960519 -388.719960519 Force two-norm initial, final = 1.19062 2.18326e-11 Force max component initial, final = 1.04702 1.38142e-11 Final line search alpha, max atom move = 1 1.38142e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65391 | 0.65391 | 0.65391 | 0.0 | 82.21 Neigh | 0.025677 | 0.025677 | 0.025677 | 0.0 | 3.23 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 3.48 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.15 Other | | 0.08678 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695343 -388.64137 -388.64137 452.48278 396.9328 212.42584 748.08971 -388.64137 0 1695400 -388.65543 -388.65543 89.07882 100.68494 53.108869 113.44266 -388.65543 0 1695500 -388.65662 -388.65662 -2.9169995 3.7551475 -6.9797552 -5.5263909 -388.65662 0 1695600 -388.65669 -388.65669 -0.68973561 -0.66286403 -0.92028608 -0.48605673 -388.65669 0 1695700 -388.65669 -388.65669 0.54544552 0.27903492 0.50417663 0.853125 -388.65669 0 1695800 -388.65669 -388.65669 0.16529179 0.16153368 0.18753015 0.14681154 -388.65669 0 1695900 -388.65669 -388.65669 0.065937484 0.034099878 0.062706535 0.10100604 -388.65669 0 1695985 -388.65669 -388.65669 0.00033566955 0.00031988138 0.00036852538 0.00031860188 -388.65669 0 Loop time of 0.451067 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 = -388.641372461 -388.656690518 -388.656690518 Force two-norm initial, final = 1.07834 1.02619e-06 Force max component initial, final = 0.892122 4.40212e-07 Final line search alpha, max atom move = 1 4.40212e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33893 | 0.33893 | 0.33893 | 0.0 | 75.14 Neigh | 0.048782 | 0.048782 | 0.048782 | 0.0 | 10.81 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.14 Other | | 0.0453 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 141 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 : 1695985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695985 -388.60935 -388.60935 289.84929 340.03682 95.68789 433.82317 -388.60935 0 1696000 -388.61559 -388.61559 -255.65977 -193.17034 -138.64578 -435.16318 -388.61559 0 1696100 -388.62106 -388.62106 -13.328814 -13.230422 -12.795263 -13.960757 -388.62106 0 1696200 -388.62127 -388.62127 1.2853491 0.026019842 2.418311 1.4117164 -388.62127 0 1696300 -388.62128 -388.62128 0.13659607 -1.1711256 0.58310797 0.99780582 -388.62128 0 1696400 -388.62128 -388.62128 0.062576195 -0.041596647 0.1319392 0.097386032 -388.62128 0 1696500 -388.62128 -388.62128 0.011712306 0.050757575 -0.00020485357 -0.015415805 -388.62128 0 1696600 -388.62128 -388.62128 0.015731388 0.045372602 -0.020093821 0.021915383 -388.62128 0 1696687 -388.62128 -388.62128 -0.018668283 -0.013538522 -0.019596421 -0.022869907 -388.62128 0 Loop time of 0.482085 on 1 procs for 702 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609354734 -388.621277757 -388.621277757 Force two-norm initial, final = 0.697328 4.34073e-05 Force max component initial, final = 0.518131 2.73066e-05 Final line search alpha, max atom move = 1 2.73066e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36326 | 0.36326 | 0.36326 | 0.0 | 75.35 Neigh | 0.052933 | 0.052933 | 0.052933 | 0.0 | 10.98 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 3.83 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.13 Other | | 0.04665 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696687 -388.59864 -388.59864 351.8994 409.90845 118.68408 527.10568 -388.59864 0 1696700 -388.60455 -388.60455 -53.211641 -115.52213 155.62329 -199.73607 -388.60455 0 1696800 -388.61605 -388.61605 133.76023 36.062061 118.12878 247.08984 -388.61605 0 1696900 -388.61743 -388.61743 1.6771639 6.5962886 -1.2985911 -0.26620589 -388.61743 0 1697000 -388.61747 -388.61747 -8.3188473 -15.617464 -4.2895345 -5.0495433 -388.61747 0 1697100 -388.61748 -388.61748 -3.4624951 -0.20074348 -8.2185161 -1.9682256 -388.61748 0 1697200 -388.61748 -388.61748 -0.06604138 -0.074965313 0.042940546 -0.16609937 -388.61748 0 1697300 -388.61748 -388.61748 0.09234688 0.099459578 0.070847114 0.10673395 -388.61748 0 1697400 -388.61748 -388.61748 -0.027402705 -0.012098429 -0.027067419 -0.043042267 -388.61748 0 1697500 -388.61748 -388.61748 -0.0011141603 -0.010692465 -0.0019183817 0.0092683661 -388.61748 0 1697600 -388.61748 -388.61748 0.0033136364 0.0016642578 0.00043797253 0.0078386788 -388.61748 0 1697700 -388.61748 -388.61748 0.00039129119 0.00051458516 0.0011099455 -0.00045065712 -388.61748 0 1697715 -388.61748 -388.61748 0.00071698982 -0.0021686988 -0.0022066812 0.0065263495 -388.61748 0 Loop time of 0.73864 on 1 procs for 1028 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 = -388.598642542 -388.617477402 -388.617477402 Force two-norm initial, final = 0.830784 8.81372e-06 Force max component initial, final = 0.630455 7.80521e-06 Final line search alpha, max atom move = 1 7.80521e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56866 | 0.56866 | 0.56866 | 0.0 | 76.99 Neigh | 0.068321 | 0.068321 | 0.068321 | 0.0 | 9.25 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 3.70 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.14 Other | | 0.07309 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697715 -388.63639 -388.63639 324.67964 395.59287 146.60839 431.83766 -388.63639 0 1697800 -388.64017 -388.64017 0.9677694 -3.4516354 -8.1466798 14.501623 -388.64017 0 1697900 -388.64033 -388.64033 -3.9732854 -1.8439865 -5.8969263 -4.1789434 -388.64033 0 1698000 -388.64034 -388.64034 1.7919625 1.4583662 2.627189 1.2903322 -388.64034 0 1698100 -388.64034 -388.64034 0.015530964 0.021583551 0.11031692 -0.085307584 -388.64034 0 1698135 -388.64034 -388.64034 -0.0058691721 -0.016158634 -0.0056030709 0.0041541888 -388.64034 0 Loop time of 0.302072 on 1 procs for 420 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 = -388.636389798 -388.640338885 -388.640338885 Force two-norm initial, final = 0.734113 2.57172e-05 Force max component initial, final = 0.517869 1.93873e-05 Final line search alpha, max atom move = 1 1.93873e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21675 | 0.21675 | 0.21675 | 0.0 | 71.76 Neigh | 0.044216 | 0.044216 | 0.044216 | 0.0 | 14.64 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 4.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.13 Other | | 0.02856 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 124 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 : 1698135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698135 -388.65679 -388.65679 146.74751 172.20331 48.811697 219.22753 -388.65679 0 1698200 -388.65762 -388.65762 3.2006667 -9.6456769 17.499922 1.7477545 -388.65762 0 1698300 -388.6577 -388.6577 0.60862542 0.024848506 0.73993504 1.0610927 -388.6577 0 1698400 -388.6577 -388.6577 0.0031418992 -0.031089951 -0.022130116 0.062645765 -388.6577 0 1698500 -388.6577 -388.6577 -0.020962302 -0.028493797 -0.031020911 -0.0033721991 -388.6577 0 1698600 -388.6577 -388.6577 -0.0024044834 -0.0012577987 0.0023189924 -0.0082746439 -388.6577 0 1698700 -388.6577 -388.6577 0.00021213967 0.00021310939 0.00020475756 0.00021855207 -388.6577 0 1698800 -388.6577 -388.6577 -2.9208164e-07 -3.183487e-07 -1.0699774e-06 5.1208121e-07 -388.6577 0 1698900 -388.6577 -388.6577 -2.0827555e-08 1.4321293e-07 -3.4837117e-07 1.4267558e-07 -388.6577 0 1698923 -388.6577 -388.6577 4.8357826e-09 -2.7490346e-08 2.0477262e-08 2.1520431e-08 -388.6577 0 Loop time of 0.585477 on 1 procs for 788 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656794957 -388.657697251 -388.657697251 Force two-norm initial, final = 0.344851 8.72582e-11 Force max component initial, final = 0.263114 3.3001e-11 Final line search alpha, max atom move = 1 3.3001e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4756 | 0.4756 | 0.4756 | 0.0 | 81.23 Neigh | 0.027557 | 0.027557 | 0.027557 | 0.0 | 4.71 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 3.43 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.14 Other | | 0.06123 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1698923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698923 -388.66492 -388.66492 63.078872 75.004083 21.426726 92.805807 -388.66492 0 1699000 -388.66505 -388.66505 -4.6416974 -2.8309736 -5.9868888 -5.1072297 -388.66505 0 1699100 -388.66506 -388.66506 -3.1941266 -1.9479894 -4.0421309 -3.5922596 -388.66506 0 1699200 -388.66507 -388.66507 0.049333494 0.14735365 0.014958783 -0.014311946 -388.66507 0 1699300 -388.66507 -388.66507 -0.005543695 -0.0073185715 -0.0072680805 -0.0020444331 -388.66507 0 1699400 -388.66507 -388.66507 -0.00014012668 -0.00025668405 -0.0001639024 2.0641899e-07 -388.66507 0 1699500 -388.66507 -388.66507 -2.407438e-05 2.3999814e-05 -4.3982496e-05 -5.2240457e-05 -388.66507 0 1699600 -388.66507 -388.66507 -1.7520405e-07 2.8075625e-06 -1.8928604e-06 -1.4403142e-06 -388.66507 0 1699670 -388.66507 -388.66507 1.3542577e-07 3.5540459e-07 2.3717443e-07 -1.8630171e-07 -388.66507 0 Loop time of 0.527072 on 1 procs for 747 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 = -388.664918277 -388.665069307 -388.665069307 Force two-norm initial, final = 0.14767 5.66438e-10 Force max component initial, final = 0.111424 4.26744e-10 Final line search alpha, max atom move = 1 4.26744e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43827 | 0.43827 | 0.43827 | 0.0 | 83.15 Neigh | 0.010094 | 0.010094 | 0.010094 | 0.0 | 1.92 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 3.46 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.16 Other | | 0.0595 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699670 -388.66044 -388.66044 -38.816659 -46.532013 -13.164407 -56.753557 -388.66044 0 1699700 -388.66049 -388.66049 4.9996662 4.9579506 -12.097231 22.138279 -388.66049 0 1699800 -388.66049 -388.66049 0.83386966 0.71460433 0.3479813 1.4390233 -388.66049 0 1699900 -388.66049 -388.66049 0.53258961 0.10786062 1.0661703 0.42373787 -388.66049 0 1700000 -388.66049 -388.66049 0.53787384 0.81723035 0.68961535 0.10677583 -388.66049 0 1700100 -388.66049 -388.66049 0.00038800836 -0.00037657129 0.0036221155 -0.0020815191 -388.66049 0 1700139 -388.66049 -388.66049 0.055687843 0.057060729 0.051725256 0.058277542 -388.66049 0 Loop time of 0.323942 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660436017 -388.660493904 -388.660493904 Force two-norm initial, final = 0.090808 0.000116105 Force max component initial, final = 0.0681494 6.99777e-05 Final line search alpha, max atom move = 1 6.99777e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27017 | 0.27017 | 0.27017 | 0.0 | 83.40 Neigh | 0.0038891 | 0.0038891 | 0.0038891 | 0.0 | 1.20 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 3.46 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.16 Other | | 0.03809 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700139 -388.64462 -388.64462 -121.3279 -146.30206 -39.961666 -177.71999 -388.64462 0 1700200 -388.64521 -388.64521 -4.2373622 9.7345659 -17.095207 -5.3514454 -388.64521 0 1700300 -388.64524 -388.64524 0.2891134 0.26660062 0.22779168 0.37294791 -388.64524 0 1700400 -388.64524 -388.64524 0.58831163 0.72609188 0.10164816 0.93719484 -388.64524 0 1700500 -388.64524 -388.64524 0.021821019 0.044414297 0.01297334 0.0080754198 -388.64524 0 1700560 -388.64524 -388.64524 -8.9934261e-05 -0.00058750735 0.00010072866 0.0002169759 -388.64524 0 Loop time of 0.292717 on 1 procs for 421 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 = -388.644623665 -388.645239106 -388.645239106 Force two-norm initial, final = 0.284521 4.50762e-06 Force max component initial, final = 0.213386 9.95586e-07 Final line search alpha, max atom move = 1 9.95586e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22713 | 0.22713 | 0.22713 | 0.0 | 77.59 Neigh | 0.023585 | 0.023585 | 0.023585 | 0.0 | 8.06 Comm | 0.010691 | 0.010691 | 0.010691 | 0.0 | 3.65 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.15 Other | | 0.03079 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1700560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700560 -388.62092 -388.62092 -190.2712 -225.49933 -62.198335 -283.11592 -388.62092 0 1700600 -388.6225 -388.6225 75.243196 102.89123 50.151671 72.686684 -388.6225 0 1700700 -388.62268 -388.62268 -7.2872168 -11.495541 -0.11688999 -10.249219 -388.62268 0 1700800 -388.6227 -388.6227 0.27295515 0.083166766 0.26667657 0.4690221 -388.6227 0 1700900 -388.6227 -388.6227 -0.034542418 0.31650546 -0.34087455 -0.079258161 -388.6227 0 1701000 -388.6227 -388.6227 -0.00017813758 -3.7528737e-05 -0.00020518868 -0.00029169533 -388.6227 0 1701100 -388.6227 -388.6227 2.1753506e-06 1.8904071e-06 1.8112123e-06 2.8244325e-06 -388.6227 0 1701153 -388.6227 -388.6227 -3.5694086e-06 -4.0292319e-06 -3.4996317e-06 -3.1793621e-06 -388.6227 0 Loop time of 0.405281 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620919024 -388.622701618 -388.622701618 Force two-norm initial, final = 0.447452 7.57624e-09 Force max component initial, final = 0.339828 4.83459e-09 Final line search alpha, max atom move = 1 4.83459e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32158 | 0.32158 | 0.32158 | 0.0 | 79.35 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 6.10 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.66 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.15 Other | | 0.04342 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701153 -388.59955 -388.59955 -433.68575 -567.55108 -190.32201 -543.18415 -388.59955 0 1701200 -388.61034 -388.61034 -20.632931 -19.901964 -17.738427 -24.258403 -388.61034 0 1701300 -388.61443 -388.61443 -7.508729 -5.3888789 -8.3097468 -8.8275614 -388.61443 0 1701400 -388.61481 -388.61481 4.6262141 -2.0118767 -8.776518 24.667037 -388.61481 0 1701500 -388.61486 -388.61486 -1.1380432 -0.67981214 -1.2610958 -1.4732216 -388.61486 0 1701600 -388.61487 -388.61487 -0.16288817 -0.079595796 0.3362649 -0.74533361 -388.61487 0 1701700 -388.61487 -388.61487 -0.050597952 -0.012148862 -0.15222196 0.012576969 -388.61487 0 1701800 -388.61487 -388.61487 -0.047996025 -0.052990821 -0.049223471 -0.041773783 -388.61487 0 1701900 -388.61487 -388.61487 -0.0047174928 -0.00090342735 0.0036553203 -0.016904371 -388.61487 0 1702000 -388.61487 -388.61487 -0.012313062 -0.014583901 -0.010653871 -0.011701413 -388.61487 0 1702100 -388.61487 -388.61487 -0.025547504 -0.023221674 -0.027379267 -0.026041572 -388.61487 0 1702200 -388.61487 -388.61487 -0.021105551 -0.026196442 -0.012720517 -0.024399695 -388.61487 0 1702300 -388.61487 -388.61487 7.8358034e-06 -0.00040162166 0.00025401043 0.00017111864 -388.61487 0 1702400 -388.61487 -388.61487 1.4518814e-05 1.5501276e-05 1.4683146e-05 1.337202e-05 -388.61487 0 1702500 -388.61487 -388.61487 -6.6773571e-08 -7.8584328e-08 -6.7948363e-08 -5.3788023e-08 -388.61487 0 1702515 -388.61487 -388.61487 -1.6885428e-08 -8.8183005e-08 2.1173617e-07 -1.7420945e-07 -388.61487 0 Loop time of 1.05701 on 1 procs for 1362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599548994 -388.614865935 -388.614865935 Force two-norm initial, final = 0.981486 3.595e-10 Force max component initial, final = 0.680861 2.53232e-10 Final line search alpha, max atom move = 1 2.53232e-10 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79191 | 0.79191 | 0.79191 | 0.0 | 74.92 Neigh | 0.11394 | 0.11394 | 0.11394 | 0.0 | 10.78 Comm | 0.041143 | 0.041143 | 0.041143 | 0.0 | 3.89 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.03 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.14 Other | | 0.1083 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14174 Ave neighs/atom = 122.19 Neighbor list builds = 296 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702515 -388.63266 -388.63266 -400.85002 -381.30179 -134.08277 -687.1655 -388.63266 0 1702600 -388.64762 -388.64762 -10.189414 -23.117102 -4.1224443 -3.3286947 -388.64762 0 1702700 -388.64812 -388.64812 0.76895731 0.20774722 2.5652473 -0.46612262 -388.64812 0 1702800 -388.64813 -388.64813 -0.13477701 0.31252285 -0.20912607 -0.50772781 -388.64813 0 1702900 -388.64813 -388.64813 2.2846743 3.0427415 2.5202162 1.2910652 -388.64813 0 1703000 -388.64813 -388.64813 0.033035045 0.15649008 0.092158236 -0.14954318 -388.64813 0 1703100 -388.64813 -388.64813 0.034638589 -0.023370095 0.080594309 0.046691553 -388.64813 0 1703200 -388.64813 -388.64813 0.058412316 0.069286532 0.068862871 0.037087544 -388.64813 0 1703300 -388.64813 -388.64813 0.0005028952 0.0046622245 -0.00090415796 -0.002249381 -388.64813 0 1703400 -388.64813 -388.64813 5.7646522e-06 -2.4919837e-05 0.00014931866 -0.00010710487 -388.64813 0 1703489 -388.64813 -388.64813 2.2185719e-05 1.8222029e-05 2.4627945e-05 2.3707182e-05 -388.64813 0 Loop time of 0.62086 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632660929 -388.648133074 -388.648133074 Force two-norm initial, final = 0.973402 4.65524e-08 Force max component initial, final = 0.822038 2.9414e-08 Final line search alpha, max atom move = 1 2.9414e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47747 | 0.47747 | 0.47747 | 0.0 | 76.90 Neigh | 0.057716 | 0.057716 | 0.057716 | 0.0 | 9.30 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 3.74 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.14 Other | | 0.06144 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 166 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703489 -388.69206 -388.69206 -415.13479 -379.3872 -116.92683 -749.09034 -388.69206 0 1703500 -388.70064 -388.70064 118.89364 319.73533 -37.264241 74.209821 -388.70064 0 1703600 -388.70502 -388.70502 -25.952916 -30.04566 -43.059865 -4.7532228 -388.70502 0 1703700 -388.70521 -388.70521 -7.7860852 -3.7105941 -10.452121 -9.195541 -388.70521 0 1703800 -388.70521 -388.70521 -0.46895485 -0.32818175 -1.4849935 0.40631076 -388.70521 0 1703900 -388.70521 -388.70521 0.0025885325 0.0016544204 0.0041386461 0.0019725309 -388.70521 0 1703957 -388.70521 -388.70521 -0.00032280637 0.0058116922 -0.0052081133 -0.001571998 -388.70521 0 Loop time of 0.292907 on 1 procs for 468 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 = -388.692061483 -388.705209869 -388.705209869 Force two-norm initial, final = 1.03843 9.51381e-06 Force max component initial, final = 0.894843 6.9339e-06 Final line search alpha, max atom move = 1 6.9339e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2239 | 0.2239 | 0.2239 | 0.0 | 76.44 Neigh | 0.029392 | 0.029392 | 0.029392 | 0.0 | 10.03 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 3.75 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.14 Other | | 0.02815 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 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 : 1703957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703957 -388.77622 -388.77622 -397.83268 -355.77952 -209.45314 -628.26537 -388.77622 0 1704000 -388.78687 -388.78687 92.347352 74.031391 103.19695 99.813712 -388.78687 0 1704100 -388.78823 -388.78823 -0.3553956 2.4227667 -2.2729619 -1.2159916 -388.78823 0 1704200 -388.78825 -388.78825 2.1337273 3.3536158 1.3532104 1.6943557 -388.78825 0 1704300 -388.78825 -388.78825 0.49705496 1.0562507 0.28347791 0.15143623 -388.78825 0 1704400 -388.78825 -388.78825 0.0048579998 -0.069919596 0.014182409 0.070311186 -388.78825 0 1704500 -388.78825 -388.78825 0.049393175 0.050962162 -0.012981065 0.11019843 -388.78825 0 1704600 -388.78825 -388.78825 -0.18076796 -0.17704921 -0.20692349 -0.15833118 -388.78825 0 1704700 -388.78825 -388.78825 0.000496522 0.014019389 -0.069921296 0.057391473 -388.78825 0 1704800 -388.78825 -388.78825 0.00018010259 -0.0011849208 0.0014821553 0.00024307331 -388.78825 0 1704900 -388.78825 -388.78825 2.1832123e-06 3.4311202e-08 -3.6490576e-07 6.8802314e-06 -388.78825 0 1705000 -388.78825 -388.78825 -3.2610361e-09 1.9054214e-08 -4.1944447e-08 1.3107125e-08 -388.78825 0 1705013 -388.78825 -388.78825 1.8256567e-08 1.7725017e-08 9.3721871e-09 2.7672498e-08 -388.78825 0 Loop time of 0.607989 on 1 procs for 1056 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 = -388.776219003 -388.788251906 -388.788251906 Force two-norm initial, final = 0.930954 7.12668e-11 Force max component initial, final = 0.749593 3.30158e-11 Final line search alpha, max atom move = 1 3.30158e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48963 | 0.48963 | 0.48963 | 0.0 | 80.53 Neigh | 0.035056 | 0.035056 | 0.035056 | 0.0 | 5.77 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 3.55 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.15 Other | | 0.06065 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705013 -388.87839 -388.87839 -313.22122 -226.73127 -161.47505 -551.45735 -388.87839 0 1705100 -388.88869 -388.88869 -0.35488473 2.541445 -5.1885994 1.5825002 -388.88869 0 1705200 -388.88907 -388.88907 -3.2407096 -7.2288942 3.0394778 -5.5327122 -388.88907 0 1705300 -388.88908 -388.88908 -1.2164825 -2.782205 2.2267656 -3.0940082 -388.88908 0 1705400 -388.88908 -388.88908 0.0045873207 0.031391279 -0.053810155 0.036180839 -388.88908 0 1705500 -388.88908 -388.88908 -0.0076753332 0.039829798 -0.092586853 0.029731056 -388.88908 0 1705600 -388.88908 -388.88908 -0.0015437254 0.042433151 -0.010165734 -0.036898593 -388.88908 0 1705700 -388.88908 -388.88908 0.068412554 0.064165322 0.074912465 0.066159875 -388.88908 0 1705800 -388.88908 -388.88908 -9.9227727e-05 -9.1587335e-06 -2.5623022e-05 -0.00026290143 -388.88908 0 1705900 -388.88908 -388.88908 -0.00014536413 -0.00013053623 -2.8784183e-05 -0.00027677198 -388.88908 0 1705907 -388.88908 -388.88908 1.3336284e-07 -1.2792591e-06 -1.058658e-06 2.7380056e-06 -388.88908 0 Loop time of 0.538037 on 1 procs for 894 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878390256 -388.889084191 -388.889084191 Force two-norm initial, final = 0.780799 4.12607e-08 Force max component initial, final = 0.657247 1.05273e-08 Final line search alpha, max atom move = 1 1.05273e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42127 | 0.42127 | 0.42127 | 0.0 | 78.30 Neigh | 0.044655 | 0.044655 | 0.044655 | 0.0 | 8.30 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.61 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.14 Other | | 0.05178 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 147 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705907 -388.99806 -388.99806 -459.78168 -323.05057 -160.15238 -896.14209 -388.99806 0 1706000 -389.01242 -389.01242 7.1245987 8.7152134 -3.2574187 15.916001 -389.01242 0 1706100 -389.01286 -389.01286 -0.02403129 -1.6533838 2.0573541 -0.47606413 -389.01286 0 1706200 -389.01286 -389.01286 0.89824734 0.93180476 0.65944229 1.103495 -389.01286 0 1706300 -389.01286 -389.01286 0.18980612 -0.18177118 -0.07354192 0.82473146 -389.01286 0 1706400 -389.01286 -389.01286 0.50013571 0.35494722 0.23937968 0.90608022 -389.01286 0 1706500 -389.01286 -389.01286 0.045995801 0.0099856224 0.10460477 0.023397015 -389.01286 0 1706600 -389.01286 -389.01286 0.019645831 0.017383472 0.026568881 0.014985141 -389.01286 0 1706700 -389.01286 -389.01286 0.00030698054 0.00012505653 0.00069781073 9.8074373e-05 -389.01286 0 1706800 -389.01286 -389.01286 1.335672e-07 3.1847353e-06 -1.2503296e-05 9.7192621e-06 -389.01286 0 1706900 -389.01286 -389.01286 -2.580475e-06 -1.207389e-07 -3.9136578e-06 -3.7070284e-06 -389.01286 0 1707000 -389.01286 -389.01286 3.526208e-09 -9.8993862e-10 -2.661713e-08 3.8185693e-08 -389.01286 0 1707079 -389.01286 -389.01286 -9.885398e-09 -8.9010494e-09 -9.2434177e-09 -1.1511727e-08 -389.01286 0 Loop time of 0.697746 on 1 procs for 1172 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 = -388.998063614 -389.012861144 -389.012861144 Force two-norm initial, final = 1.19139 2.22893e-11 Force max component initial, final = 1.06698 1.37089e-11 Final line search alpha, max atom move = 1 1.37089e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56673 | 0.56673 | 0.56673 | 0.0 | 81.22 Neigh | 0.034684 | 0.034684 | 0.034684 | 0.0 | 4.97 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 3.55 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.15 Other | | 0.07035 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 117 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 : 1707079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707079 -389.13697 -389.13697 -325.70575 -134.02568 -69.559831 -773.53173 -389.13697 0 1707100 -389.14534 -389.14534 85.738732 125.40469 89.044809 42.766701 -389.14534 0 1707200 -389.14685 -389.14685 -0.15659441 -13.780506 1.0241339 12.286589 -389.14685 0 1707300 -389.1469 -389.1469 0.44277224 -0.36775439 0.46486796 1.2312032 -389.1469 0 1707400 -389.1469 -389.1469 0.31464317 0.085377343 0.25994647 0.5986057 -389.1469 0 1707500 -389.1469 -389.1469 0.011628012 0.026960862 2.858331e-05 0.0078945896 -389.1469 0 1707600 -389.1469 -389.1469 0.032594699 0.030754251 0.055895617 0.01113423 -389.1469 0 1707700 -389.1469 -389.1469 -0.011524601 -0.030741679 -0.038863552 0.035031428 -389.1469 0 1707800 -389.1469 -389.1469 -1.5726667e-05 -8.936919e-05 0.0033634094 -0.0033212202 -389.1469 0 1707900 -389.1469 -389.1469 4.1821532e-06 -1.3056624e-05 2.5434986e-05 1.6809745e-07 -389.1469 0 1708000 -389.1469 -389.1469 9.8716099e-07 1.170239e-06 -3.6023558e-07 2.1514796e-06 -389.1469 0 1708100 -389.1469 -389.1469 -2.1590352e-09 7.7853795e-10 -2.0160209e-09 -5.2396227e-09 -389.1469 0 1708124 -389.1469 -389.1469 -6.8733378e-09 -1.0907852e-08 -2.0255134e-09 -7.686648e-09 -389.1469 0 Loop time of 0.622389 on 1 procs for 1045 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136965564 -389.146898423 -389.146898423 Force two-norm initial, final = 0.984926 1.92958e-11 Force max component initial, final = 0.920014 1.29624e-11 Final line search alpha, max atom move = 1 1.29624e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49928 | 0.49928 | 0.49928 | 0.0 | 80.22 Neigh | 0.037089 | 0.037089 | 0.037089 | 0.0 | 5.96 Comm | 0.022335 | 0.022335 | 0.022335 | 0.0 | 3.59 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.14 Other | | 0.06263 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 122 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 : 1708124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708124 -389.27243 -389.27243 -299.39045 -135.71744 -82.697673 -679.75623 -389.27243 0 1708200 -389.2804 -389.2804 -26.03387 -4.2266539 -65.135277 -8.7396778 -389.2804 0 1708300 -389.28052 -389.28052 0.47075973 0.60980967 0.38902038 0.41344914 -389.28052 0 1708400 -389.28052 -389.28052 -0.94998843 -0.4058719 -1.8328171 -0.61127628 -389.28052 0 1708500 -389.28052 -389.28052 0.35514133 -0.011244662 0.74776409 0.32890455 -389.28052 0 1708600 -389.28052 -389.28052 -0.037152242 0.0051811565 -0.16578172 0.049143837 -389.28052 0 1708700 -389.28052 -389.28052 -0.067972268 0.075455942 0.16601107 -0.44538382 -389.28052 0 1708800 -389.28052 -389.28052 0.041603253 0.0070085224 0.19316988 -0.075368642 -389.28052 0 1708900 -389.28052 -389.28052 -0.2079812 -0.19165369 -0.22238697 -0.20990294 -389.28052 0 1709000 -389.28052 -389.28052 -0.0048421794 -0.0021845667 0.0010311637 -0.013373135 -389.28052 0 1709100 -389.28052 -389.28052 -0.024360787 -0.023294111 -0.02494225 -0.024846001 -389.28052 0 1709200 -389.28052 -389.28052 -0.00018070935 0.00018570173 0.00018608697 -0.00091391674 -389.28052 0 1709241 -389.28052 -389.28052 -0.0086908454 -0.018657593 -0.012339035 0.0049240921 -389.28052 0 Loop time of 0.644871 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272427236 -389.28052257 -389.28052257 Force two-norm initial, final = 0.880213 2.76023e-05 Force max component initial, final = 0.807947 2.21602e-05 Final line search alpha, max atom move = 1 2.21602e-05 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 81.70 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 4.47 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 3.49 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.15 Other | | 0.06555 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1709241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709241 -389.39831 -389.39831 -192.43463 -8.988503 -21.745058 -546.57034 -389.39831 0 1709300 -389.40381 -389.40381 -37.099145 -24.000321 -69.766298 -17.530816 -389.40381 0 1709400 -389.40396 -389.40396 -0.017630638 -0.043849795 -0.14489404 0.13585192 -389.40396 0 1709500 -389.40396 -389.40396 -0.11832749 -0.20890233 -0.18741377 0.041333622 -389.40396 0 1709600 -389.40396 -389.40396 -0.0035849773 -0.032861327 0.11578546 -0.093679068 -389.40396 0 1709700 -389.40396 -389.40396 -2.5457838e-05 -0.00028662238 0.00029938761 -8.9138748e-05 -389.40396 0 1709754 -389.40396 -389.40396 -2.0663953e-05 -5.9454134e-05 4.6390684e-05 -4.8928409e-05 -389.40396 0 Loop time of 0.311169 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 = -389.398307101 -389.403956599 -389.403956599 Force two-norm initial, final = 0.697159 1.51265e-07 Force max component initial, final = 0.649297 7.05851e-08 Final line search alpha, max atom move = 1 7.05851e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24576 | 0.24576 | 0.24576 | 0.0 | 78.98 Neigh | 0.022844 | 0.022844 | 0.022844 | 0.0 | 7.34 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 3.60 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.15 Other | | 0.03084 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1709754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709754 -389.50311 -389.50311 -83.161359 98.748415 28.629264 -376.86176 -389.50311 0 1709800 -389.5059 -389.5059 -0.78335631 24.748483 -32.098881 5.0003287 -389.5059 0 1709900 -389.50603 -389.50603 -6.4666376 -4.8627772 -8.6990301 -5.8381056 -389.50603 0 1710000 -389.50604 -389.50604 -0.3030703 -1.12069 -0.034874435 0.24635354 -389.50604 0 1710100 -389.50604 -389.50604 -0.21438394 0.07409002 -0.69549062 -0.021751217 -389.50604 0 1710200 -389.50604 -389.50604 -0.021652358 -0.038125044 0.13291798 -0.15975001 -389.50604 0 1710300 -389.50604 -389.50604 -1.2634643e-05 -0.0010080719 -0.001008007 0.001978175 -389.50604 0 1710400 -389.50604 -389.50604 1.2719373e-06 1.0656881e-05 -9.6720189e-08 -6.7443494e-06 -389.50604 0 1710500 -389.50604 -389.50604 2.5586025e-06 2.5148977e-06 2.3282271e-06 2.8326826e-06 -389.50604 0 1710545 -389.50604 -389.50604 -4.8789351e-08 -4.9851026e-08 -1.0978963e-07 1.3272609e-08 -389.50604 0 Loop time of 0.447617 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50310644 -389.506035737 -389.506035737 Force two-norm initial, final = 0.50066 1.96754e-10 Force max component initial, final = 0.447534 1.30356e-10 Final line search alpha, max atom move = 1 1.30356e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37284 | 0.37284 | 0.37284 | 0.0 | 83.29 Neigh | 0.012391 | 0.012391 | 0.012391 | 0.0 | 2.77 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 3.40 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.15 Other | | 0.04637 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710545 -389.57668 -389.57668 -78.192624 75.182593 47.173457 -356.93392 -389.57668 0 1710600 -389.57832 -389.57832 6.9935384 8.7244539 9.554938 2.7012234 -389.57832 0 1710700 -389.57837 -389.57837 0.34095682 -5.7847222 3.564469 3.2431237 -389.57837 0 1710800 -389.57837 -389.57837 -0.46528032 0.16019772 -0.20421906 -1.3518196 -389.57837 0 1710900 -389.57837 -389.57837 -0.00069570084 -0.048936719 -0.082758096 0.12960771 -389.57837 0 1711000 -389.57837 -389.57837 0.068811824 0.12506568 0.093064992 -0.011695199 -389.57837 0 1711100 -389.57837 -389.57837 0.00013144749 0.00013082119 0.00014656985 0.00011695143 -389.57837 0 1711200 -389.57837 -389.57837 3.0700222e-05 -3.4859673e-05 1.2222215e-05 0.00011473812 -389.57837 0 1711300 -389.57837 -389.57837 -5.8375598e-07 -3.9747837e-07 -8.2526948e-07 -5.2852009e-07 -389.57837 0 1711352 -389.57837 -389.57837 -1.5090979e-09 2.4423248e-09 -2.4141662e-09 -4.5554523e-09 -389.57837 0 Loop time of 0.529703 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 = -389.576677678 -389.578371371 -389.578371371 Force two-norm initial, final = 0.454969 3.40104e-11 Force max component initial, final = 0.423801 6.31006e-12 Final line search alpha, max atom move = 1 6.31006e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42468 | 0.42468 | 0.42468 | 0.0 | 80.17 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 5.54 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 3.57 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.16 Other | | 0.05578 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1711352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711352 -389.61776 -389.61776 -48.611717 5.7690913 62.69132 -214.29556 -389.61776 0 1711400 -389.61822 -389.61822 7.4456055 21.778313 -4.6839281 5.2424317 -389.61822 0 1711500 -389.61824 -389.61824 1.7260755 3.0260609 -0.36525145 2.517417 -389.61824 0 1711600 -389.61824 -389.61824 0.2009771 0.38986131 0.30900944 -0.095939457 -389.61824 0 1711700 -389.61824 -389.61824 0.14359348 0.24306627 0.071640527 0.11607364 -389.61824 0 1711800 -389.61824 -389.61824 0.0063676497 0.0033717487 0.0047236109 0.011007589 -389.61824 0 1711900 -389.61824 -389.61824 0.0022409006 0.024748937 -0.0010916638 -0.016934572 -389.61824 0 1711968 -389.61824 -389.61824 0.00049778022 0.0021886176 0.0002760013 -0.00097127819 -389.61824 0 Loop time of 0.414755 on 1 procs for 616 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617763859 -389.618243496 -389.618243496 Force two-norm initial, final = 0.271541 3.31056e-06 Force max component initial, final = 0.254412 2.59793e-06 Final line search alpha, max atom move = 1 2.59793e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34048 | 0.34048 | 0.34048 | 0.0 | 82.09 Neigh | 0.012608 | 0.012608 | 0.012608 | 0.0 | 3.04 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 3.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.15 Other | | 0.04623 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 35 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 : 1711968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711968 -389.63052 -389.63052 -0.11818841 -27.473949 70.715879 -43.596495 -389.63052 0 1712000 -389.63054 -389.63054 -1.0771311 -3.0684786 1.7387238 -1.9016385 -389.63054 0 1712100 -389.63054 -389.63054 -0.01736538 -0.0012978577 -0.042795214 -0.008003068 -389.63054 0 1712200 -389.63054 -389.63054 -0.0063009944 0.019405883 -0.0051284509 -0.033180416 -389.63054 0 1712300 -389.63054 -389.63054 -0.0023126865 -0.0012964435 0.0058970655 -0.011538681 -389.63054 0 1712400 -389.63054 -389.63054 -1.3714616e-06 9.4326074e-05 -5.7726977e-05 -4.0713481e-05 -389.63054 0 1712425 -389.63054 -389.63054 -2.2451944e-05 -2.1168668e-05 -2.4529632e-05 -2.1657531e-05 -389.63054 0 Loop time of 0.296261 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630521213 -389.630538254 -389.630538254 Force two-norm initial, final = 0.104105 5.07768e-08 Force max component initial, final = 0.0839473 2.91163e-08 Final line search alpha, max atom move = 1 2.91163e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24766 | 0.24766 | 0.24766 | 0.0 | 83.60 Neigh | 0.0041196 | 0.0041196 | 0.0041196 | 0.0 | 1.39 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 3.54 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.15 Other | | 0.03347 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 1712425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712425 -389.62061 -389.62061 28.822266 -51.378101 75.539477 62.305421 -389.62061 0 1712500 -389.62066 -389.62066 -0.71964777 -0.015696325 -1.1160561 -1.0271909 -389.62066 0 1712600 -389.62066 -389.62066 -0.090681701 -0.10240332 -0.024474726 -0.14516706 -389.62066 0 1712700 -389.62066 -389.62066 -0.12852439 -0.11815908 -0.063857847 -0.20355623 -389.62066 0 1712712 -389.62066 -389.62066 -0.059798451 -0.084336112 -0.074431574 -0.020627667 -389.62066 0 Loop time of 0.169273 on 1 procs for 287 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 = -389.620609762 -389.620664348 -389.620664348 Force two-norm initial, final = 0.133083 0.000141998 Force max component initial, final = 0.0896731 0.000100129 Final line search alpha, max atom move = 1 0.000100129 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14179 | 0.14179 | 0.14179 | 0.0 | 83.76 Neigh | 0.0028567 | 0.0028567 | 0.0028567 | 0.0 | 1.69 Comm | 0.005914 | 0.005914 | 0.005914 | 0.0 | 3.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.15 Other | | 0.01841 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 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 : 1712712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712712 -389.59449 -389.59449 53.715269 -85.268647 80.80136 165.61309 -389.59449 0 1712800 -389.59476 -389.59476 2.6309434 3.0571141 2.285818 2.5498981 -389.59476 0 1712900 -389.59476 -389.59476 -0.74461816 -1.0414115 -0.31369524 -0.87874779 -389.59476 0 1713000 -389.59476 -389.59476 -0.0083550576 -0.037654556 -0.0031422103 0.015731593 -389.59476 0 1713100 -389.59476 -389.59476 -7.0902568e-06 7.4334173e-05 0.00010854066 -0.00020414561 -389.59476 0 1713200 -389.59476 -389.59476 -2.4232236e-08 -1.3842312e-08 2.1636303e-08 -8.0490698e-08 -389.59476 0 1713244 -389.59476 -389.59476 -1.408951e-07 -1.4976746e-07 -1.2278085e-07 -1.5013698e-07 -389.59476 0 Loop time of 0.379309 on 1 procs for 532 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 = -389.594489688 -389.594761112 -389.594761112 Force two-norm initial, final = 0.246001 3.09056e-10 Force max component initial, final = 0.196607 1.78217e-10 Final line search alpha, max atom move = 1 1.78217e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3099 | 0.3099 | 0.3099 | 0.0 | 81.70 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.35 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 3.52 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.15 Other | | 0.04272 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1713244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713244 -389.55909 -389.55909 40.549356 -146.38663 55.668432 212.36627 -389.55909 0 1713300 -389.55946 -389.55946 6.9964607 -0.91167471 7.7688568 14.1322 -389.55946 0 1713400 -389.55948 -389.55948 0.24140271 0.05674843 0.31863185 0.34882785 -389.55948 0 1713500 -389.55948 -389.55948 -0.31189726 -0.89502305 -0.73047318 0.68980446 -389.55948 0 1713558 -389.55948 -389.55948 0.13789358 0.15396468 0.1429397 0.11677635 -389.55948 0 Loop time of 0.193971 on 1 procs for 314 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 = -389.559086556 -389.559479964 -389.559479964 Force two-norm initial, final = 0.318361 0.000296217 Force max component initial, final = 0.252126 0.000182838 Final line search alpha, max atom move = 1 0.000182838 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.153 | 0.153 | 0.153 | 0.0 | 78.88 Neigh | 0.014214 | 0.014214 | 0.014214 | 0.0 | 7.33 Comm | 0.0069575 | 0.0069575 | 0.0069575 | 0.0 | 3.59 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.13 Other | | 0.0195 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1713558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713558 -389.58737 -389.58737 -67.28532 -2.7982531 -4.6672252 -194.39048 -389.58737 0 1713600 -389.58777 -389.58777 -0.012538592 0.74549822 -0.625114 -0.15799999 -389.58777 0 1713700 -389.5878 -389.5878 0.49347212 0.23275364 0.72169176 0.52597096 -389.5878 0 1713800 -389.5878 -389.5878 0.15807774 0.12248647 0.39064146 -0.038894698 -389.5878 0 1713900 -389.5878 -389.5878 0.19723349 0.016053891 0.50927375 0.066372843 -389.5878 0 1714000 -389.5878 -389.5878 -0.00023520422 0.0076119674 -0.003637201 -0.0046803791 -389.5878 0 1714100 -389.5878 -389.5878 0.0017518566 0.0024769363 0.001620123 0.0011585104 -389.5878 0 1714151 -389.5878 -389.5878 -8.0804244e-05 -0.00010798409 -0.00011062552 -2.3803121e-05 -389.5878 0 Loop time of 0.338628 on 1 procs for 593 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 = -389.58736684 -389.587796064 -389.587796064 Force two-norm initial, final = 0.239183 1.95422e-07 Force max component initial, final = 0.230797 1.3132e-07 Final line search alpha, max atom move = 1 1.3132e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27826 | 0.27826 | 0.27826 | 0.0 | 82.17 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 3.91 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 3.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.16 Other | | 0.03465 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714151 -389.55278 -389.55278 -10.765025 -228.61335 26.14206 170.17621 -389.55278 0 1714200 -389.553 -389.553 -2.249182 -8.2087217 -4.2603726 5.7215482 -389.553 0 1714300 -389.55301 -389.55301 0.022523576 1.6315876 0.86108992 -2.4251068 -389.55301 0 1714315 -389.55301 -389.55301 0.080293866 0.079312347 0.057707849 0.1038614 -389.55301 0 Loop time of 0.0937941 on 1 procs for 164 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.552782162 -389.553011788 -389.553011788 Force two-norm initial, final = 0.341451 0.00020337 Force max component initial, final = 0.271404 0.000123271 Final line search alpha, max atom move = 1 0.000123271 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074852 | 0.074852 | 0.074852 | 0.0 | 79.81 Neigh | 0.0060892 | 0.0060892 | 0.0060892 | 0.0 | 6.49 Comm | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 3.58 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.05 Modify | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.17 Other | | 0.00929 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 21 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 : 1714315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714315 -389.51706 -389.51706 -39.392846 -223.55475 -27.170293 132.5465 -389.51706 0 1714400 -389.51723 -389.51723 4.3467871 3.233221 4.0912167 5.7159235 -389.51723 0 1714500 -389.51723 -389.51723 -0.71941708 -0.60773994 -0.73377883 -0.81673247 -389.51723 0 1714600 -389.51723 -389.51723 -0.035294839 0.085669537 -0.16570677 -0.025847282 -389.51723 0 1714700 -389.51723 -389.51723 0.12004308 0.13150568 0.1000415 0.12858206 -389.51723 0 1714800 -389.51723 -389.51723 0.001509467 -0.011200044 0.0072596451 0.0084688002 -389.51723 0 1714900 -389.51723 -389.51723 0.0013481835 0.0014192299 0.00017911251 0.0024462079 -389.51723 0 1715000 -389.51723 -389.51723 2.3730919e-05 1.5207607e-05 3.8066069e-05 1.791908e-05 -389.51723 0 1715100 -389.51723 -389.51723 -6.5258267e-09 7.247653e-08 -5.9677742e-09 -8.6086236e-08 -389.51723 0 1715200 -389.51723 -389.51723 -1.2691324e-09 -1.5760678e-09 3.6682149e-09 -5.8995442e-09 -389.51723 0 1715290 -389.51723 -389.51723 2.6574797e-09 4.5508175e-09 3.6355524e-09 -2.1393098e-10 -389.51723 0 Loop time of 0.52463 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517061208 -389.517230795 -389.517230795 Force two-norm initial, final = 0.311369 8.31714e-12 Force max component initial, final = 0.265397 5.40377e-12 Final line search alpha, max atom move = 1 5.40377e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44306 | 0.44306 | 0.44306 | 0.0 | 84.45 Neigh | 0.0086756 | 0.0086756 | 0.0086756 | 0.0 | 1.65 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 3.38 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.15 Other | | 0.0542 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1715290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715290 -389.48358 -389.48358 -20.676039 -90.764651 -60.730512 89.467047 -389.48358 0 1715300 -389.48364 -389.48364 -8.0100901 0.13379087 -13.164404 -10.999657 -389.48364 0 1715400 -389.48367 -389.48367 0.30184438 0.25833919 0.36238939 0.28480455 -389.48367 0 1715500 -389.48367 -389.48367 0.023088598 -0.1670327 0.17793069 0.0583678 -389.48367 0 1715600 -389.48367 -389.48367 -0.0071990729 -0.071457584 0.057739888 -0.0078795229 -389.48367 0 1715700 -389.48367 -389.48367 -0.016043189 -0.0014959287 -0.020300445 -0.026333195 -389.48367 0 1715773 -389.48367 -389.48367 0.00051509886 0.0008163886 0.00070380708 2.5100894e-05 -389.48367 0 Loop time of 0.271884 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483576306 -389.483666903 -389.483666903 Force two-norm initial, final = 0.169545 3.35989e-06 Force max component initial, final = 0.107749 9.69227e-07 Final line search alpha, max atom move = 1 9.69227e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22864 | 0.22864 | 0.22864 | 0.0 | 84.09 Neigh | 0.0049527 | 0.0049527 | 0.0049527 | 0.0 | 1.82 Comm | 0.0092063 | 0.0092063 | 0.0092063 | 0.0 | 3.39 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.15 Other | | 0.02861 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1715773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715773 -389.45749 -389.45749 75.847708 133.87723 -44.493529 138.15942 -389.45749 0 1715800 -389.45765 -389.45765 -2.5749321 -0.095869844 -6.2343087 -1.3946179 -389.45765 0 1715900 -389.45767 -389.45767 -0.04422568 -0.62932801 -0.39015059 0.88680156 -389.45767 0 1716000 -389.45767 -389.45767 0.076328487 -0.0050002101 0.11367931 0.12030636 -389.45767 0 1716100 -389.45767 -389.45767 -0.00040972273 0.0010370812 8.6543061e-06 -0.0022749037 -389.45767 0 1716200 -389.45767 -389.45767 0.00030142082 -2.8192054e-05 5.9476272e-05 0.00087297823 -389.45767 0 1716300 -389.45767 -389.45767 -3.517415e-07 -3.3337051e-07 -2.1834428e-07 -5.0350971e-07 -389.45767 0 1716357 -389.45767 -389.45767 -4.0876778e-08 -4.3520689e-08 -1.639827e-07 8.4873052e-08 -389.45767 0 Loop time of 0.318344 on 1 procs for 584 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457487175 -389.457674213 -389.457674213 Force two-norm initial, final = 0.236962 3.08479e-10 Force max component initial, final = 0.164012 1.94725e-10 Final line search alpha, max atom move = 1 1.94725e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26891 | 0.26891 | 0.26891 | 0.0 | 84.47 Neigh | 0.0045862 | 0.0045862 | 0.0045862 | 0.0 | 1.44 Comm | 0.010809 | 0.010809 | 0.010809 | 0.0 | 3.40 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.16 Other | | 0.03343 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1716357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716357 -389.44126 -389.44126 64.514584 108.11288 -40.070186 125.50105 -389.44126 0 1716400 -389.44136 -389.44136 -3.4375504 -4.7281403 -2.1421004 -3.4424106 -389.44136 0 1716500 -389.44138 -389.44138 1.5329354 1.1598813 2.584191 0.8547338 -389.44138 0 1716600 -389.44138 -389.44138 0.49610583 -0.1289677 1.3793146 0.23797058 -389.44138 0 1716700 -389.44138 -389.44138 0.39459317 0.90619535 -0.22269456 0.50027871 -389.44138 0 1716800 -389.44138 -389.44138 0.01070537 0.010514099 0.0097037094 0.011898301 -389.44138 0 1716900 -389.44138 -389.44138 -1.8725011e-06 0.00020629647 -0.00018701747 -2.4896498e-05 -389.44138 0 1716961 -389.44138 -389.44138 8.1428486e-06 -0.00018386324 -4.9547259e-05 0.00025783905 -389.44138 0 Loop time of 0.335111 on 1 procs for 604 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441264362 -389.441377554 -389.441377554 Force two-norm initial, final = 0.203587 4.0463e-07 Force max component initial, final = 0.149002 3.06112e-07 Final line search alpha, max atom move = 1 3.06112e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27674 | 0.27674 | 0.27674 | 0.0 | 82.58 Neigh | 0.011818 | 0.011818 | 0.011818 | 0.0 | 3.53 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 3.49 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.13 Other | | 0.03434 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1716961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716961 -389.42722 -389.42722 22.401739 -20.690939 -19.275461 107.17162 -389.42722 0 1717000 -389.42728 -389.42728 9.0116392 18.088811 9.180857 -0.23475017 -389.42728 0 1717100 -389.42728 -389.42728 -0.71779792 -0.77042822 -0.91714095 -0.46582457 -389.42728 0 1717200 -389.42728 -389.42728 -0.77743303 -0.0080027831 -1.9662272 -0.35806914 -389.42728 0 1717300 -389.42728 -389.42728 -0.40099228 -0.5761103 -0.50294038 -0.12392615 -389.42728 0 1717400 -389.42728 -389.42728 -0.00029040525 -0.00044226475 0.00085988382 -0.0012888348 -389.42728 0 1717496 -389.42728 -389.42728 -0.000170889 -0.00015167947 -0.00014072279 -0.00022026474 -389.42728 0 Loop time of 0.318492 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 = -389.427219729 -389.427282765 -389.427282765 Force two-norm initial, final = 0.132309 5.10298e-07 Force max component initial, final = 0.127252 2.61509e-07 Final line search alpha, max atom move = 1 2.61509e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26315 | 0.26315 | 0.26315 | 0.0 | 82.62 Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 3.51 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 3.41 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.16 Other | | 0.03271 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 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 : 1717496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717496 -389.41439 -389.41439 25.561503 -47.265248 10.889589 113.06017 -389.41439 0 1717500 -389.4144 -389.4144 -5.8021543 -18.295152 -10.562396 11.451085 -389.4144 0 1717600 -389.41445 -389.41445 2.0822968 2.3315838 0.86096073 3.054346 -389.41445 0 1717700 -389.41445 -389.41445 0.30786721 0.51138582 -0.37273206 0.78494787 -389.41445 0 1717800 -389.41445 -389.41445 1.1135982 0.63923583 1.0026347 1.698924 -389.41445 0 1717900 -389.41445 -389.41445 -0.02695294 -0.1345977 -0.044026398 0.097765273 -389.41445 0 1718000 -389.41445 -389.41445 -0.022128017 -0.033154303 -0.02381433 -0.0094154182 -389.41445 0 1718100 -389.41445 -389.41445 6.4613215e-06 5.3688662e-05 -1.5616159e-05 -1.8688538e-05 -389.41445 0 1718200 -389.41445 -389.41445 -1.3733685e-08 -8.2470445e-07 5.8775874e-07 1.9574466e-07 -389.41445 0 1718300 -389.41445 -389.41445 -1.5604266e-07 -1.6169205e-07 -1.501025e-07 -1.5633343e-07 -389.41445 0 1718383 -389.41445 -389.41445 4.33852e-10 3.1821611e-09 9.1705423e-10 -2.7976594e-09 -389.41445 0 Loop time of 0.494274 on 1 procs for 887 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414386069 -389.414454637 -389.414454637 Force two-norm initial, final = 0.146718 7.0297e-12 Force max component initial, final = 0.134248 3.77896e-12 Final line search alpha, max atom move = 1 3.77896e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41764 | 0.41764 | 0.41764 | 0.0 | 84.50 Neigh | 0.0084937 | 0.0084937 | 0.0084937 | 0.0 | 1.72 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 3.36 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.15 Other | | 0.05064 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1718383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718383 -389.41013 -389.41013 -38.357479 -199.91843 13.167596 71.678393 -389.41013 0 1718400 -389.4102 -389.4102 5.601713 0.57354643 19.043495 -2.8119021 -389.4102 0 1718500 -389.4102 -389.4102 -0.65193402 -0.21987359 -0.55150589 -1.1844226 -389.4102 0 1718600 -389.4102 -389.4102 -0.49676835 -0.58815757 -0.85488718 -0.047260293 -389.4102 0 1718700 -389.4102 -389.4102 -0.3992411 -0.46805974 -0.64653009 -0.08313349 -389.4102 0 1718800 -389.4102 -389.4102 -0.060752027 -0.19831094 0.18680743 -0.17075258 -389.4102 0 1718900 -389.4102 -389.4102 -0.048618141 0.035152453 -0.13533781 -0.045669069 -389.4102 0 1719000 -389.4102 -389.4102 -0.049985699 -0.084947383 -0.15261371 0.087603999 -389.4102 0 1719100 -389.4102 -389.4102 -0.0013924579 -0.002275701 0.0024040918 -0.0043057646 -389.4102 0 1719200 -389.4102 -389.4102 1.6834872e-06 -0.00018491117 4.733058e-06 0.00018522858 -389.4102 0 1719300 -389.4102 -389.4102 -2.3363836e-06 6.5450144e-07 -1.5201589e-06 -6.1434934e-06 -389.4102 0 1719400 -389.4102 -389.4102 5.5612098e-08 3.6044656e-08 5.56742e-08 7.5117437e-08 -389.4102 0 1719487 -389.4102 -389.4102 1.3720085e-08 5.597403e-09 1.2995619e-09 3.4263289e-08 -389.4102 0 Loop time of 0.616319 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410134112 -389.410204757 -389.410204757 Force two-norm initial, final = 0.253344 4.19774e-11 Force max component initial, final = 0.237394 4.06787e-11 Final line search alpha, max atom move = 1 4.06787e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 85.72 Neigh | 0.0030074 | 0.0030074 | 0.0030074 | 0.0 | 0.49 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 3.25 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.16 Other | | 0.06381 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1719487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719487 -389.41487 -389.41487 54.199651 13.451382 30.839751 118.30782 -389.41487 0 1719500 -389.41491 -389.41491 2.5098916 6.3921953 5.3095101 -4.1720306 -389.41491 0 1719600 -389.41494 -389.41494 -0.14238274 -0.46075879 -2.3292831 2.3628937 -389.41494 0 1719700 -389.41494 -389.41494 -0.0008816258 -0.0062704684 -0.0032095822 0.0068351732 -389.41494 0 1719800 -389.41494 -389.41494 -0.00029310071 -0.00045896578 -0.00052665217 0.00010631583 -389.41494 0 1719900 -389.41494 -389.41494 2.300389e-07 3.6123405e-05 -5.3421915e-05 1.7988627e-05 -389.41494 0 1720000 -389.41494 -389.41494 1.8271661e-08 2.0431617e-08 1.9516911e-08 1.4866456e-08 -389.41494 0 1720100 -389.41494 -389.41494 -2.1533009e-09 4.0220199e-09 -8.4099864e-10 -9.640924e-09 -389.41494 0 1720118 -389.41494 -389.41494 -2.3776893e-09 -2.6732323e-09 -1.3310901e-08 8.8510657e-09 -389.41494 0 Loop time of 0.401982 on 1 procs for 631 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 = -389.414867111 -389.414938951 -389.414938951 Force two-norm initial, final = 0.146962 2.05871e-11 Force max component initial, final = 0.14048 1.5807e-11 Final line search alpha, max atom move = 1 1.5807e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33344 | 0.33344 | 0.33344 | 0.0 | 82.95 Neigh | 0.01178 | 0.01178 | 0.01178 | 0.0 | 2.93 Comm | 0.013612 | 0.013612 | 0.013612 | 0.0 | 3.39 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.15 Other | | 0.04245 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 38 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 : 1720118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720118 -389.42401 -389.42401 131.45569 178.0553 35.188488 181.1233 -389.42401 0 1720200 -389.42421 -389.42421 -0.96674891 -5.6989162 -0.72203946 3.5207089 -389.42421 0 1720300 -389.42421 -389.42421 0.064855153 0.089410428 -0.44679586 0.55195089 -389.42421 0 1720400 -389.42421 -389.42421 -0.0013149423 -0.00059198511 0.00019177304 -0.003544615 -389.42421 0 1720441 -389.42421 -389.42421 0.0082682349 0.0102304 0.0055865527 0.0089877522 -389.42421 0 Loop time of 0.226086 on 1 procs for 323 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 = -389.42401357 -389.424209638 -389.424209638 Force two-norm initial, final = 0.305283 1.76791e-05 Force max component initial, final = 0.215084 1.21491e-05 Final line search alpha, max atom move = 1 1.21491e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18096 | 0.18096 | 0.18096 | 0.0 | 80.04 Neigh | 0.012832 | 0.012832 | 0.012832 | 0.0 | 5.68 Comm | 0.0080748 | 0.0080748 | 0.0080748 | 0.0 | 3.57 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.15 Other | | 0.02384 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1720441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720441 -389.43531 -389.43531 166.7648 219.27073 26.885057 254.13861 -389.43531 0 1720500 -389.43574 -389.43574 -5.2189019 -7.2530427 -9.2133463 0.80968321 -389.43574 0 1720600 -389.43577 -389.43577 1.0296471 0.31213976 1.8320595 0.94474212 -389.43577 0 1720700 -389.43577 -389.43577 0.62108395 -0.01937204 1.055721 0.82690288 -389.43577 0 1720800 -389.43577 -389.43577 -0.12311877 -0.16023644 -0.30457226 0.095452388 -389.43577 0 1720900 -389.43577 -389.43577 0.051095235 0.21045644 -0.019239821 -0.037930917 -389.43577 0 1721000 -389.43577 -389.43577 0.0037909096 0.0034350569 0.011314419 -0.0033767474 -389.43577 0 1721100 -389.43577 -389.43577 0.00027515634 0.00037184999 -7.9114298e-05 0.00053273334 -389.43577 0 1721200 -389.43577 -389.43577 -4.8270987e-05 -6.8409584e-05 -2.9805135e-05 -4.6598243e-05 -389.43577 0 1721300 -389.43577 -389.43577 -9.5491412e-09 1.0154344e-08 -2.7727485e-08 -1.1074283e-08 -389.43577 0 1721400 -389.43577 -389.43577 -1.6099993e-08 -2.1948353e-08 -1.337663e-08 -1.2974996e-08 -389.43577 0 1721419 -389.43577 -389.43577 -8.0274029e-09 -1.4745287e-08 -1.0216708e-08 8.7978678e-10 -389.43577 0 Loop time of 0.577143 on 1 procs for 978 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 = -389.435312124 -389.435773756 -389.435773756 Force two-norm initial, final = 0.401297 2.14975e-11 Force max component initial, final = 0.301845 1.75149e-11 Final line search alpha, max atom move = 1 1.75149e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47622 | 0.47622 | 0.47622 | 0.0 | 82.51 Neigh | 0.021784 | 0.021784 | 0.021784 | 0.0 | 3.77 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 3.41 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.15 Other | | 0.05843 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 1721419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721419 -389.44777 -389.44777 156.96189 148.48155 17.479775 304.92436 -389.44777 0 1721500 -389.44843 -389.44843 -1.6334925 -1.644829 -1.7439962 -1.5116523 -389.44843 0 1721600 -389.44846 -389.44846 1.0346095 -0.036470864 0.85139145 2.2889078 -389.44846 0 1721700 -389.44846 -389.44846 1.2030932 0.13388762 1.523021 1.9523709 -389.44846 0 1721800 -389.44846 -389.44846 -1.0587021 -1.1227665 -1.0844843 -0.96885556 -389.44846 0 1721900 -389.44846 -389.44846 0.0044061633 0.004419265 0.0042518837 0.0045473411 -389.44846 0 1722000 -389.44846 -389.44846 -2.8111729e-06 -7.9612975e-05 -4.4743351e-05 0.00011592281 -389.44846 0 1722052 -389.44846 -389.44846 -2.478053e-06 -9.5324604e-06 -6.6977853e-06 8.7960867e-06 -389.44846 0 Loop time of 0.363221 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447767571 -389.448457398 -389.448457398 Force two-norm initial, final = 0.405115 2.52724e-08 Force max component initial, final = 0.362259 1.13275e-08 Final line search alpha, max atom move = 1 1.13275e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2958 | 0.2958 | 0.2958 | 0.0 | 81.44 Neigh | 0.018769 | 0.018769 | 0.018769 | 0.0 | 5.17 Comm | 0.012555 | 0.012555 | 0.012555 | 0.0 | 3.46 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.14 Other | | 0.03549 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 63 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 : 1722052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722052 -389.45914 -389.45914 164.34435 95.46089 26.211961 371.36021 -389.45914 0 1722100 -389.46014 -389.46014 -16.493735 -4.9404074 -14.395606 -30.145193 -389.46014 0 1722200 -389.46035 -389.46035 -5.7638233 -7.9343875 -6.1244501 -3.2326323 -389.46035 0 1722300 -389.46036 -389.46036 0.20726158 0.21186306 0.19914591 0.21077576 -389.46036 0 1722400 -389.46036 -389.46036 -0.0027783804 -0.0063402798 0.0030653703 -0.0050602316 -389.46036 0 1722483 -389.46036 -389.46036 -5.2172689e-05 -0.0042926961 0.0021165102 0.0020196678 -389.46036 0 Loop time of 0.284178 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459139254 -389.460359045 -389.460359045 Force two-norm initial, final = 0.458744 7.85711e-06 Force max component initial, final = 0.441317 5.10345e-06 Final line search alpha, max atom move = 1 5.10345e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21241 | 0.21241 | 0.21241 | 0.0 | 74.75 Neigh | 0.033647 | 0.033647 | 0.033647 | 0.0 | 11.84 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 3.79 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.14 Other | | 0.02689 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 Neighbor list builds = 106 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 : 1722483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722483 -389.46582 -389.46582 30.146688 -4.1340576 23.078396 71.495726 -389.46582 0 1722500 -389.46585 -389.46585 3.5145308 -0.74473517 2.0262755 9.2620522 -389.46585 0 1722600 -389.46586 -389.46586 0.48761316 0.69520139 0.59819308 0.16944502 -389.46586 0 1722700 -389.46586 -389.46586 0.0018667686 0.0012263666 -0.0036475575 0.0080214966 -389.46586 0 1722800 -389.46586 -389.46586 0.0040668895 0.0042115927 1.9750861e-05 0.0079693249 -389.46586 0 1722900 -389.46586 -389.46586 -0.0010750689 0.00023852553 -0.0025795673 -0.00088416487 -389.46586 0 1723000 -389.46586 -389.46586 -0.00026357149 0.00049136113 -0.00072402156 -0.00055805405 -389.46586 0 1723100 -389.46586 -389.46586 4.812559e-07 5.1792153e-07 7.4922406e-07 1.766221e-07 -389.46586 0 1723200 -389.46586 -389.46586 2.2184523e-09 -2.0447605e-08 -2.992454e-08 5.7027502e-08 -389.46586 0 1723266 -389.46586 -389.46586 -4.2557447e-09 -1.1017243e-08 -4.0649088e-09 2.3149174e-09 -389.46586 0 Loop time of 0.461189 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465824222 -389.465858057 -389.465858057 Force two-norm initial, final = 0.0898812 1.56904e-11 Force max component initial, final = 0.084995 1.30987e-11 Final line search alpha, max atom move = 1 1.30987e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38947 | 0.38947 | 0.38947 | 0.0 | 84.45 Neigh | 0.0074792 | 0.0074792 | 0.0074792 | 0.0 | 1.62 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 3.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.14 Other | | 0.04809 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 1723266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723266 -389.45895 -389.45895 -107.27723 -87.476266 10.891723 -245.24715 -389.45895 0 1723300 -389.4594 -389.4594 -1.2283835 3.5476845 4.8018885 -12.034724 -389.4594 0 1723400 -389.4595 -389.4595 -0.81596371 -0.66366702 -0.86655977 -0.91766433 -389.4595 0 1723500 -389.45951 -389.45951 -0.015874663 0.0084490263 -0.025079406 -0.030993608 -389.45951 0 1723600 -389.45951 -389.45951 0.10881676 0.18236722 0.053559241 0.090523818 -389.45951 0 1723700 -389.45951 -389.45951 0.13766023 0.14436675 0.14114677 0.12746716 -389.45951 0 1723800 -389.45951 -389.45951 -0.00015949521 -0.00016813371 -0.00042427252 0.00011392061 -389.45951 0 1723900 -389.45951 -389.45951 4.8927927e-06 5.784778e-06 3.4679652e-05 -2.5786051e-05 -389.45951 0 1724000 -389.45951 -389.45951 2.1902006e-07 -6.0351017e-06 3.2249029e-06 3.4672589e-06 -389.45951 0 1724095 -389.45951 -389.45951 2.0084181e-08 1.2610021e-08 1.0306793e-08 3.7335731e-08 -389.45951 0 Loop time of 0.496173 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458952553 -389.459508419 -389.459508419 Force two-norm initial, final = 0.311109 5.94545e-11 Force max component initial, final = 0.291569 4.43952e-11 Final line search alpha, max atom move = 1 4.43952e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41172 | 0.41172 | 0.41172 | 0.0 | 82.98 Neigh | 0.015864 | 0.015864 | 0.015864 | 0.0 | 3.20 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 3.41 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.15 Other | | 0.05081 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 1724095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724095 -389.43642 -389.43642 -150.85012 -126.9199 -2.6688662 -322.96158 -389.43642 0 1724100 -389.43657 -389.43657 96.848979 126.94359 237.54913 -73.945781 -389.43657 0 1724200 -389.43713 -389.43713 3.3991156 3.969613 3.225922 3.0018117 -389.43713 0 1724300 -389.43713 -389.43713 -0.34258403 -0.57898363 0.040365978 -0.48913443 -389.43713 0 1724400 -389.43713 -389.43713 -0.46876692 -0.4435142 -0.33164188 -0.63114467 -389.43713 0 1724500 -389.43713 -389.43713 0.088667235 0.09058505 0.091345441 0.084071215 -389.43713 0 1724600 -389.43713 -389.43713 0.017160859 0.0169359 0.01802557 0.016521107 -389.43713 0 1724649 -389.43713 -389.43713 0.00011647909 0.00090745763 -0.0014071901 0.00084916972 -389.43713 0 Loop time of 0.350017 on 1 procs for 554 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 = -389.436415312 -389.43713487 -389.43713487 Force two-norm initial, final = 0.414179 2.37279e-06 Force max component initial, final = 0.383861 1.67183e-06 Final line search alpha, max atom move = 1 1.67183e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27491 | 0.27491 | 0.27491 | 0.0 | 78.54 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 8.14 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 3.59 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.14 Other | | 0.03344 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 Neighbor list builds = 97 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724649 -389.39131 -389.39131 -68.428378 -121.33643 -4.1053187 -79.843389 -389.39131 0 1724700 -389.39155 -389.39155 2.2143272 -1.9618164 6.9558253 1.6489727 -389.39155 0 1724800 -389.39156 -389.39156 -0.13352035 -0.13694049 -0.12478504 -0.13883553 -389.39156 0 1724900 -389.39156 -389.39156 -0.02825825 -0.07467717 -0.043954773 0.033857193 -389.39156 0 1724956 -389.39156 -389.39156 -0.025123322 0.042159449 -0.037170121 -0.080359295 -389.39156 0 Loop time of 0.187037 on 1 procs for 307 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 = -389.391312419 -389.391557367 -389.391557367 Force two-norm initial, final = 0.1833 0.000121066 Force max component initial, final = 0.144175 9.54819e-05 Final line search alpha, max atom move = 1 9.54819e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15756 | 0.15756 | 0.15756 | 0.0 | 84.24 Neigh | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 1.40 Comm | 0.0066633 | 0.0066633 | 0.0066633 | 0.0 | 3.56 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.15 Other | | 0.01986 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1724956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724956 -389.31655 -389.31655 74.176637 -43.134425 -6.3074993 271.97183 -389.31655 0 1725000 -389.31849 -389.31849 4.2969478 2.1232628 -16.049989 26.817569 -389.31849 0 1725100 -389.31852 -389.31852 -7.5261798 -7.3229866 -6.3002425 -8.9553102 -389.31852 0 1725200 -389.31852 -389.31852 0.055261744 0.067024013 -0.042971847 0.14173307 -389.31852 0 1725300 -389.31852 -389.31852 -0.0030001328 0.019352512 -0.04372432 0.01537141 -389.31852 0 1725400 -389.31852 -389.31852 -5.5090251e-05 0.00030672758 4.330064e-05 -0.00051529898 -389.31852 0 1725500 -389.31852 -389.31852 -4.7053137e-07 -1.8010468e-07 -6.8355602e-06 5.6040708e-06 -389.31852 0 1725600 -389.31852 -389.31852 2.6377862e-08 3.5018817e-08 2.2601285e-08 2.1513483e-08 -389.31852 0 1725664 -389.31852 -389.31852 -1.3352971e-08 -3.6276695e-08 -1.0601872e-08 6.8196554e-09 -389.31852 0 Loop time of 0.410938 on 1 procs for 708 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 = -389.316551778 -389.318524046 -389.318524046 Force two-norm initial, final = 0.365187 4.57532e-11 Force max component initial, final = 0.323136 4.31169e-11 Final line search alpha, max atom move = 1 4.31169e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34163 | 0.34163 | 0.34163 | 0.0 | 83.13 Neigh | 0.013672 | 0.013672 | 0.013672 | 0.0 | 3.33 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 3.39 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.14 Other | | 0.04101 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725664 -389.2186 -389.2186 207.60873 51.5677 25.300058 545.95844 -389.2186 0 1725700 -389.22319 -389.22319 -29.184017 -33.305782 -15.206738 -39.039531 -389.22319 0 1725800 -389.22347 -389.22347 -0.2659426 -2.9084999 1.575875 0.53479709 -389.22347 0 1725900 -389.22349 -389.22349 -0.91577731 -4.7102385 0.092204178 1.8707024 -389.22349 0 1726000 -389.22349 -389.22349 -0.073628335 -0.31059494 0.16776028 -0.078050341 -389.22349 0 1726100 -389.22349 -389.22349 -0.011375754 -0.011395617 -0.0098749636 -0.012856681 -389.22349 0 1726131 -389.22349 -389.22349 -0.010748705 -0.012556491 -0.01458269 -0.0051069347 -389.22349 0 Loop time of 0.326622 on 1 procs for 467 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 = -389.218596963 -389.223488434 -389.223488434 Force two-norm initial, final = 0.696507 3.10719e-05 Force max component initial, final = 0.648758 1.73335e-05 Final line search alpha, max atom move = 1 1.73335e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24692 | 0.24692 | 0.24692 | 0.0 | 75.60 Neigh | 0.03586 | 0.03586 | 0.03586 | 0.0 | 10.98 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 3.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.14 Other | | 0.03113 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 117 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726131 -389.10936 -389.10936 318.10251 177.35073 73.087365 703.86944 -389.10936 0 1726200 -389.11591 -389.11591 14.123591 6.991055 8.3685516 27.011167 -389.11591 0 1726300 -389.11597 -389.11597 -0.24796492 0.048717602 -0.34448815 -0.44812421 -389.11597 0 1726400 -389.11597 -389.11597 -0.06778438 -0.059202123 -0.078846543 -0.065304475 -389.11597 0 1726500 -389.11597 -389.11597 0.01431967 -0.58367123 0.077450234 0.54918001 -389.11597 0 1726600 -389.11597 -389.11597 0.0004807678 0.0013938506 0.0015142984 -0.0014658456 -389.11597 0 1726700 -389.11597 -389.11597 0.0010412095 0.00048334584 0.0008512465 0.0017890362 -389.11597 0 1726732 -389.11597 -389.11597 9.49911e-05 0.0011761297 -0.0010031036 0.00011194717 -389.11597 0 Loop time of 0.381888 on 1 procs for 601 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 = -389.109357482 -389.11597014 -389.11597014 Force two-norm initial, final = 0.916618 1.96341e-06 Force max component initial, final = 0.836713 1.39883e-06 Final line search alpha, max atom move = 1 1.39883e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30523 | 0.30523 | 0.30523 | 0.0 | 79.93 Neigh | 0.024751 | 0.024751 | 0.024751 | 0.0 | 6.48 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.54 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.13 Other | | 0.03782 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1726732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726732 -388.99644 -388.99644 413.79787 298.7763 123.16637 819.45094 -388.99644 0 1726800 -389.00487 -389.00487 -3.3804736 -10.368625 -11.457895 11.685099 -389.00487 0 1726900 -389.00496 -389.00496 -0.3395486 0.058686782 -1.2004666 0.12313399 -389.00496 0 1727000 -389.00496 -389.00496 -0.10090884 -0.068657125 -0.0062624066 -0.22780699 -389.00496 0 1727100 -389.00496 -389.00496 0.025735212 0.026710264 0.025522033 0.024973339 -389.00496 0 1727200 -389.00496 -389.00496 0.0002860741 0.0002690766 0.00041506107 0.00017408462 -389.00496 0 1727252 -389.00496 -389.00496 1.4811458e-06 2.8429483e-05 1.6095694e-05 -4.0081739e-05 -389.00496 0 Loop time of 0.327076 on 1 procs for 520 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996435903 -389.004962767 -389.004962767 Force two-norm initial, final = 1.09948 1.34212e-07 Force max component initial, final = 0.974523 4.76694e-08 Final line search alpha, max atom move = 1 4.76694e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25778 | 0.25778 | 0.25778 | 0.0 | 78.81 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 7.69 Comm | 0.011689 | 0.011689 | 0.011689 | 0.0 | 3.57 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.14 Other | | 0.03192 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1727252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727252 -388.88599 -388.88599 443.50063 327.28891 123.27506 879.93792 -388.88599 0 1727300 -388.89534 -388.89534 -47.362278 -106.22336 52.858755 -88.722226 -388.89534 0 1727400 -388.89568 -388.89568 2.8727106 2.846551 1.8216098 3.9499709 -388.89568 0 1727500 -388.8957 -388.8957 -0.12688292 -0.97738389 0.27761337 0.31912177 -388.8957 0 1727600 -388.8957 -388.8957 0.012306493 0.016836039 0.015366006 0.0047174337 -388.8957 0 1727700 -388.8957 -388.8957 -0.012727252 -0.014783635 -0.0059165594 -0.017481561 -388.8957 0 1727800 -388.8957 -388.8957 -0.015702429 -0.028513251 0.046136959 -0.064730995 -388.8957 0 1727900 -388.8957 -388.8957 0.0050528807 0.0028515098 0.0037939761 0.0085131561 -388.8957 0 1728000 -388.8957 -388.8957 0.00023252089 0.00024255477 0.00022495095 0.00023005695 -388.8957 0 1728100 -388.8957 -388.8957 4.6124394e-09 2.3551949e-06 2.681276e-06 -5.0226335e-06 -388.8957 0 1728200 -388.8957 -388.8957 1.1243419e-09 7.3009229e-10 4.9134309e-09 -2.2704975e-09 -388.8957 0 1728283 -388.8957 -388.8957 6.6060538e-09 9.1392591e-09 4.0159739e-09 6.6629285e-09 -388.8957 0 Loop time of 0.718653 on 1 procs for 1031 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 = -388.885985665 -388.895696859 -388.895696859 Force two-norm initial, final = 1.17784 1.51498e-11 Force max component initial, final = 1.04703 1.08817e-11 Final line search alpha, max atom move = 1 1.08817e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5805 | 0.5805 | 0.5805 | 0.0 | 80.78 Neigh | 0.041521 | 0.041521 | 0.041521 | 0.0 | 5.78 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 3.42 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.13 Other | | 0.07095 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728283 -388.7821 -388.7821 412.62105 264.34913 102.56077 870.95324 -388.7821 0 1728300 -388.79043 -388.79043 38.008803 177.39675 33.053916 -96.424257 -388.79043 0 1728400 -388.79225 -388.79225 1.7836362 9.6368215 6.7298235 -11.015736 -388.79225 0 1728500 -388.7923 -388.7923 3.2969994 5.3585244 -0.093629229 4.6261031 -388.7923 0 1728600 -388.7923 -388.7923 3.1659217 2.9161562 3.3235656 3.2580434 -388.7923 0 1728700 -388.7923 -388.7923 -0.33198569 -0.088462161 -0.56804692 -0.33944798 -388.7923 0 1728800 -388.7923 -388.7923 -0.019013513 -0.043921572 0.0027998283 -0.015918796 -388.7923 0 1728862 -388.7923 -388.7923 -0.0040530625 0.003018857 0.0051324844 -0.020310529 -388.7923 0 Loop time of 0.385437 on 1 procs for 579 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 = -388.782100809 -388.792303547 -388.792303547 Force two-norm initial, final = 1.13932 3.02799e-05 Force max component initial, final = 1.03699 2.41808e-05 Final line search alpha, max atom move = 1 2.41808e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29499 | 0.29499 | 0.29499 | 0.0 | 76.53 Neigh | 0.037887 | 0.037887 | 0.037887 | 0.0 | 9.83 Comm | 0.014186 | 0.014186 | 0.014186 | 0.0 | 3.68 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.14 Other | | 0.03776 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728862 -388.69039 -388.69039 475.24145 374.91981 160.29568 890.50886 -388.69039 0 1728900 -388.702 -388.702 17.457367 -4.2036168 41.82994 14.745776 -388.702 0 1729000 -388.70337 -388.70337 1.515367 2.3335077 4.5773515 -2.3647583 -388.70337 0 1729100 -388.70339 -388.70339 -0.49822015 -0.29390101 -1.9452991 0.7445397 -388.70339 0 1729200 -388.70339 -388.70339 -0.3733359 -0.50964093 -0.65334713 0.042980354 -388.70339 0 1729300 -388.70339 -388.70339 -0.26406645 -0.28178644 -0.7768546 0.26644168 -388.70339 0 1729400 -388.70339 -388.70339 -0.15784627 -0.32787639 -0.10140476 -0.044257673 -388.70339 0 1729500 -388.70339 -388.70339 -0.16756864 -0.21626481 -0.28067806 -0.0057630414 -388.70339 0 1729600 -388.70339 -388.70339 0.014231807 0.01484946 0.010691378 0.017154585 -388.70339 0 1729616 -388.70339 -388.70339 -0.012993901 -0.021171948 -0.008908925 -0.0089008316 -388.70339 0 Loop time of 0.488574 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.690392787 -388.703386871 -388.703386871 Force two-norm initial, final = 1.21176 3.99914e-05 Force max component initial, final = 1.061 2.52511e-05 Final line search alpha, max atom move = 1 2.52511e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 81.46 Neigh | 0.020562 | 0.020562 | 0.020562 | 0.0 | 4.21 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.51 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.14 Other | | 0.05205 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1729616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729616 -388.62586 -388.62586 457.8326 418.48944 203.48716 751.5212 -388.62586 0 1729700 -388.64189 -388.64189 -60.180249 -22.777942 10.206801 -167.96961 -388.64189 0 1729800 -388.64267 -388.64267 4.0677084 4.8017432 5.6478252 1.7535568 -388.64267 0 1729900 -388.64285 -388.64285 -4.3888796 -18.595695 11.560564 -6.1315074 -388.64285 0 1730000 -388.64286 -388.64286 -2.0497729 -0.8447953 -2.9189183 -2.3856051 -388.64286 0 1730100 -388.64286 -388.64286 0.62834333 0.58421737 1.3864584 -0.085645749 -388.64286 0 1730200 -388.64286 -388.64286 0.45906103 -0.12631786 0.95106108 0.55243987 -388.64286 0 1730300 -388.64286 -388.64286 0.17183742 0.21501533 0.020535588 0.27996135 -388.64286 0 1730345 -388.64286 -388.64286 0.013928966 0.012068186 -0.00042459579 0.030143309 -388.64286 0 Loop time of 0.506706 on 1 procs for 729 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625860615 -388.642859975 -388.642859975 Force two-norm initial, final = 1.09135 7.00076e-05 Force max component initial, final = 0.896302 3.59368e-05 Final line search alpha, max atom move = 1 3.59368e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37227 | 0.37227 | 0.37227 | 0.0 | 73.47 Neigh | 0.065797 | 0.065797 | 0.065797 | 0.0 | 12.99 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 3.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.04828 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 210 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730345 -388.60316 -388.60316 288.19581 357.51954 114.52576 392.54213 -388.60316 0 1730400 -388.61523 -388.61523 -8.7665927 -9.0073104 -8.7026076 -8.5898602 -388.61523 0 1730500 -388.61669 -388.61669 2.8583439 -16.117238 18.353399 6.3388706 -388.61669 0 1730600 -388.61678 -388.61678 -2.8865986 -2.6521746 -7.2945394 1.2869182 -388.61678 0 1730700 -388.61679 -388.61679 -0.49341317 -0.70384151 0.15828798 -0.93468598 -388.61679 0 1730800 -388.61679 -388.61679 0.035606766 0.10981148 -0.06847201 0.065480827 -388.61679 0 1730900 -388.61679 -388.61679 0.064012479 0.058358975 0.085701728 0.047976733 -388.61679 0 1731000 -388.61679 -388.61679 0.0041283144 -0.00055286033 0.009990444 0.0029473596 -388.61679 0 1731100 -388.61679 -388.61679 -2.8883205e-06 0.00012502498 -3.011909e-05 -0.00010357085 -388.61679 0 1731200 -388.61679 -388.61679 1.4505795e-07 1.2920641e-07 1.6569922e-07 1.4026822e-07 -388.61679 0 1731260 -388.61679 -388.61679 -1.0247716e-08 -1.1816332e-08 -8.5042672e-09 -1.0422547e-08 -388.61679 0 Loop time of 0.582762 on 1 procs for 915 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60315728 -388.616788982 -388.616788982 Force two-norm initial, final = 0.677942 3.42565e-11 Force max component initial, final = 0.469062 1.41431e-11 Final line search alpha, max atom move = 1 1.41431e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4583 | 0.4583 | 0.4583 | 0.0 | 78.64 Neigh | 0.044246 | 0.044246 | 0.044246 | 0.0 | 7.59 Comm | 0.02105 | 0.02105 | 0.02105 | 0.0 | 3.61 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.14 Other | | 0.05817 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731260 -388.60551 -388.60551 462.63069 481.30488 162.61957 743.96763 -388.60551 0 1731300 -388.61833 -388.61833 244.47069 195.58478 183.9926 353.8347 -388.61833 0 1731400 -388.62491 -388.62491 55.30576 25.540625 79.615051 60.761603 -388.62491 0 1731500 -388.62543 -388.62543 -0.62976594 1.1030569 0.23014075 -3.2224955 -388.62543 0 1731600 -388.62544 -388.62544 0.83041922 2.4171401 0.11138626 -0.037268712 -388.62544 0 1731700 -388.62544 -388.62544 -0.50899662 -0.32183557 -1.0926689 -0.11248535 -388.62544 0 1731800 -388.62544 -388.62544 -0.097864035 -0.056298115 -0.11295966 -0.12433433 -388.62544 0 1731900 -388.62544 -388.62544 -0.0012774345 -0.0033727788 -0.0056268546 0.0051673301 -388.62544 0 1732000 -388.62544 -388.62544 1.0912479e-06 5.581771e-05 -9.0109959e-05 3.7565993e-05 -388.62544 0 1732100 -388.62544 -388.62544 5.1893577e-09 3.3731356e-08 -2.2574716e-08 4.4114336e-09 -388.62544 0 1732154 -388.62544 -388.62544 -1.3256327e-08 -1.37594e-08 -1.2553969e-08 -1.3455612e-08 -388.62544 0 Loop time of 0.541402 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605507385 -388.625442494 -388.625442494 Force two-norm initial, final = 1.09595 2.91644e-11 Force max component initial, final = 0.890479 1.65e-11 Final line search alpha, max atom move = 1 1.65e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42445 | 0.42445 | 0.42445 | 0.0 | 78.40 Neigh | 0.043881 | 0.043881 | 0.043881 | 0.0 | 8.11 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 3.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.14 Other | | 0.05239 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732154 -388.64769 -388.64769 256.47939 326.27403 74.477541 368.68659 -388.64769 0 1732200 -388.65016 -388.65016 9.6383102 -3.1324167 24.083481 7.9638663 -388.65016 0 1732300 -388.65039 -388.65039 0.70167889 -1.8519598 -1.7389824 5.6959788 -388.65039 0 1732400 -388.6504 -388.6504 -0.3823669 -1.078649 -0.031630202 -0.036821479 -388.6504 0 1732500 -388.6504 -388.6504 -0.15204089 -0.1596686 -0.23910526 -0.057348817 -388.6504 0 1732600 -388.6504 -388.6504 3.9995438e-05 -0.00073584513 0.00098125062 -0.00012541918 -388.6504 0 1732640 -388.6504 -388.6504 1.6666487e-06 3.7956347e-05 6.5395877e-06 -3.9495989e-05 -388.6504 0 Loop time of 0.296199 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.647691033 -388.650404255 -388.650404255 Force two-norm initial, final = 0.606015 2.66938e-07 Force max component initial, final = 0.442306 5.73744e-08 Final line search alpha, max atom move = 1 5.73744e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23143 | 0.23143 | 0.23143 | 0.0 | 78.13 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 8.30 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 3.63 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.13 Other | | 0.02894 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1732640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732640 -388.66745 -388.66745 153.41202 179.55081 53.304851 227.38039 -388.66745 0 1732700 -388.66828 -388.66828 -10.438015 -10.954068 -11.367721 -8.9922558 -388.66828 0 1732800 -388.66834 -388.66834 -1.1222076 -1.1533085 -1.6888566 -0.52445767 -388.66834 0 1732900 -388.66834 -388.66834 -0.73562502 -1.3776696 -1.1454515 0.31624612 -388.66834 0 1733000 -388.66834 -388.66834 0.14766409 0.27748422 -0.088783441 0.25429149 -388.66834 0 1733050 -388.66834 -388.66834 -0.022720835 -0.012624527 -0.023483786 -0.032054193 -388.66834 0 Loop time of 0.244335 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667445369 -388.668344663 -388.668344663 Force two-norm initial, final = 0.358904 8.75525e-05 Force max component initial, final = 0.272957 3.84828e-05 Final line search alpha, max atom move = 1 3.84828e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19355 | 0.19355 | 0.19355 | 0.0 | 79.22 Neigh | 0.017174 | 0.017174 | 0.017174 | 0.0 | 7.03 Comm | 0.0088944 | 0.0088944 | 0.0088944 | 0.0 | 3.64 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.14 Other | | 0.02429 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1733050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733050 -388.67516 -388.67516 61.696574 72.671735 21.791813 90.626174 -388.67516 0 1733100 -388.67528 -388.67528 -2.3129557 -7.8466285 -2.5061822 3.4139436 -388.67528 0 1733200 -388.67529 -388.67529 0.85421314 -0.068230831 0.2854062 2.3454641 -388.67529 0 1733300 -388.67529 -388.67529 0.50942816 1.627749 -0.14455242 0.04508791 -388.67529 0 1733400 -388.67529 -388.67529 0.66363388 0.73440115 0.1186129 1.1378876 -388.67529 0 1733500 -388.67529 -388.67529 0.0060390081 0.0030313481 -0.016332283 0.031417959 -388.67529 0 1733600 -388.67529 -388.67529 0.00071308167 0.0011412264 0.0011864202 -0.00018840155 -388.67529 0 1733700 -388.67529 -388.67529 1.8944881e-05 2.3801543e-05 2.3364619e-05 9.668481e-06 -388.67529 0 1733800 -388.67529 -388.67529 5.5990725e-06 5.5547432e-06 5.3611359e-06 5.8813384e-06 -388.67529 0 1733900 -388.67529 -388.67529 -4.5106126e-09 -1.0663218e-08 -2.0617948e-09 -8.0682519e-10 -388.67529 0 1734000 -388.67529 -388.67529 4.2117654e-08 3.4196241e-08 4.7356966e-08 4.4799756e-08 -388.67529 0 1734020 -388.67529 -388.67529 2.0071537e-09 2.2187794e-09 -1.6184225e-09 5.4211043e-09 -388.67529 0 Loop time of 0.54117 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6751576 -388.67529317 -388.67529317 Force two-norm initial, final = 0.143979 1.06725e-11 Force max component initial, final = 0.10883 6.51028e-12 Final line search alpha, max atom move = 1 6.51028e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45177 | 0.45177 | 0.45177 | 0.0 | 83.48 Neigh | 0.013171 | 0.013171 | 0.013171 | 0.0 | 2.43 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 3.46 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.16 Other | | 0.0565 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1734020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734020 -388.66957 -388.66957 -49.735023 -58.93626 -17.573942 -72.694867 -388.66957 0 1734100 -388.66965 -388.66965 3.1469899 1.4014808 2.0228091 6.0166799 -388.66965 0 1734200 -388.66966 -388.66966 0.0063170377 -0.23155471 0.39070638 -0.14020055 -388.66966 0 1734300 -388.66966 -388.66966 0.0011500583 0.0040449662 -0.00059673224 1.9410209e-06 -388.66966 0 1734400 -388.66966 -388.66966 3.2454944e-06 4.6721788e-05 0.0008812477 -0.00091823301 -388.66966 0 1734500 -388.66966 -388.66966 5.4221656e-08 -2.4582588e-07 4.8915988e-07 -8.0669037e-08 -388.66966 0 1734600 -388.66966 -388.66966 2.8173548e-08 7.522551e-09 6.8952337e-08 8.0457565e-09 -388.66966 0 1734629 -388.66966 -388.66966 -1.2697074e-08 7.948429e-09 -3.4883379e-08 -1.1156272e-08 -388.66966 0 Loop time of 0.343345 on 1 procs for 609 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 = -388.669569864 -388.66965808 -388.66965808 Force two-norm initial, final = 0.115984 4.57703e-11 Force max component initial, final = 0.0873089 4.18908e-11 Final line search alpha, max atom move = 1 4.18908e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28711 | 0.28711 | 0.28711 | 0.0 | 83.62 Neigh | 0.0077329 | 0.0077329 | 0.0077329 | 0.0 | 2.25 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 3.42 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.14 Other | | 0.0362 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1734629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734629 -388.65201 -388.65201 -137.49298 -164.22326 -47.974296 -200.28138 -388.65201 0 1734700 -388.6527 -388.6527 9.4321233 17.707341 -2.1247276 12.713757 -388.6527 0 1734800 -388.65274 -388.65274 1.5234664 1.5908245 1.0941375 1.885437 -388.65274 0 1734900 -388.65274 -388.65274 0.2161037 0.076954713 0.51831774 0.053038657 -388.65274 0 1735000 -388.65274 -388.65274 0.14311903 2.0045422 -1.196854 -0.37833108 -388.65274 0 1735100 -388.65274 -388.65274 0.02730561 0.0282176 0.027355204 0.026344028 -388.65274 0 1735200 -388.65274 -388.65274 0.00010519456 -4.7742056e-05 0.00012719573 0.00023612999 -388.65274 0 1735300 -388.65274 -388.65274 1.1102927e-06 5.2389516e-06 -4.5330517e-06 2.6249783e-06 -388.65274 0 1735400 -388.65274 -388.65274 -1.3341629e-09 -2.0107946e-08 1.7892961e-08 -1.7875031e-09 -388.65274 0 1735437 -388.65274 -388.65274 1.7667424e-09 -4.4969122e-09 5.9715067e-09 3.8256325e-09 -388.65274 0 Loop time of 0.473819 on 1 procs for 808 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652008292 -388.652736044 -388.652736044 Force two-norm initial, final = 0.320781 2.40784e-11 Force max component initial, final = 0.240518 7.16848e-12 Final line search alpha, max atom move = 1 7.16848e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39034 | 0.39034 | 0.39034 | 0.0 | 82.38 Neigh | 0.016964 | 0.016964 | 0.016964 | 0.0 | 3.58 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 3.49 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.15 Other | | 0.04914 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735437 -388.62631 -388.62631 -199.4514 -234.24175 -69.805903 -294.30654 -388.62631 0 1735500 -388.62808 -388.62808 -18.16228 -0.10563687 6.8926919 -61.273894 -388.62808 0 1735600 -388.62817 -388.62817 -0.075182246 -1.136042 1.1154334 -0.20493809 -388.62817 0 1735700 -388.62817 -388.62817 -0.50964037 -0.32671613 -1.0634558 -0.13874919 -388.62817 0 1735800 -388.62817 -388.62817 0.20688457 0.29587827 0.088363866 0.23641157 -388.62817 0 1735900 -388.62817 -388.62817 -0.020651569 -0.023797509 -0.020971804 -0.017185395 -388.62817 0 1735974 -388.62817 -388.62817 -0.00079214697 -0.011197653 -0.0012464688 0.010067681 -388.62817 0 Loop time of 0.31869 on 1 procs for 537 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 = -388.626308432 -388.628167444 -388.628167444 Force two-norm initial, final = 0.466055 1.82839e-05 Force max component initial, final = 0.353316 1.34381e-05 Final line search alpha, max atom move = 1 1.34381e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25142 | 0.25142 | 0.25142 | 0.0 | 78.89 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 7.55 Comm | 0.011534 | 0.011534 | 0.011534 | 0.0 | 3.62 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.14 Other | | 0.03115 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 1735974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735974 -388.60214 -388.60214 -366.1647 -539.80716 -79.348353 -479.33858 -388.60214 0 1736000 -388.60738 -388.60738 -11.382917 -156.59806 77.102048 45.347259 -388.60738 0 1736100 -388.61058 -388.61058 6.4694902 5.0492991 5.5082699 8.8509014 -388.61058 0 1736200 -388.61062 -388.61062 8.7636285 6.912594 11.829839 7.548452 -388.61062 0 1736300 -388.61072 -388.61072 -2.2096988 -3.6756712 -3.2676048 0.31417953 -388.61072 0 1736400 -388.6109 -388.6109 -1.179741 -1.9167871 0.64447061 -2.2669065 -388.6109 0 1736500 -388.61094 -388.61094 -2.9676408 -2.0355052 -7.0234433 0.15602608 -388.61094 0 1736600 -388.61095 -388.61095 -0.088743596 -0.2249469 0.31718812 -0.35847201 -388.61095 0 1736700 -388.61095 -388.61095 0.00020310897 -0.0036934616 0.0020527881 0.0022500004 -388.61095 0 1736800 -388.61095 -388.61095 4.0039939e-06 5.1458436e-06 1.877907e-05 -1.1912932e-05 -388.61095 0 1736900 -388.61095 -388.61095 2.7507362e-08 -4.7271781e-08 -4.0305138e-07 5.3284525e-07 -388.61095 0 1736912 -388.61095 -388.61095 8.5731399e-07 9.4079493e-07 8.8971406e-07 7.41433e-07 -388.61095 0 Loop time of 0.699848 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602135802 -388.610945746 -388.610945746 Force two-norm initial, final = 0.881468 2.01397e-09 Force max component initial, final = 0.647677 1.12624e-09 Final line search alpha, max atom move = 1 1.12624e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51403 | 0.51403 | 0.51403 | 0.0 | 73.45 Neigh | 0.090106 | 0.090106 | 0.090106 | 0.0 | 12.88 Comm | 0.026817 | 0.026817 | 0.026817 | 0.0 | 3.83 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.13 Other | | 0.06783 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 122.121 Neighbor list builds = 294 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736912 -388.62131 -388.62131 -420.39985 -400.48116 -159.19879 -701.51959 -388.62131 0 1737000 -388.64034 -388.64034 37.661159 79.092576 -5.092827 38.983727 -388.64034 0 1737100 -388.64126 -388.64126 -25.226341 -27.056694 -22.296482 -26.325846 -388.64126 0 1737200 -388.64127 -388.64127 0.45777104 -0.11680489 0.72310509 0.76701291 -388.64127 0 1737300 -388.64128 -388.64128 -0.014471075 -0.0090865464 -0.011225292 -0.023101388 -388.64128 0 1737400 -388.64128 -388.64128 -0.0044587897 -0.00014071312 -0.0023986016 -0.010837054 -388.64128 0 1737488 -388.64128 -388.64128 -0.00087398136 -0.0010408061 -0.0011391469 -0.00044199103 -388.64128 0 Loop time of 0.37724 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621306284 -388.641275314 -388.641275314 Force two-norm initial, final = 1.00441 1.94158e-06 Force max component initial, final = 0.839531 1.36064e-06 Final line search alpha, max atom move = 1 1.36064e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27771 | 0.27771 | 0.27771 | 0.0 | 73.62 Neigh | 0.048759 | 0.048759 | 0.048759 | 0.0 | 12.93 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 3.88 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.03553 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 155 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737488 -388.68425 -388.68425 -484.08335 -410.17582 -236.657 -805.41725 -388.68425 0 1737500 -388.69429 -388.69429 0.11353215 14.587493 -1.3042272 -12.942669 -388.69429 0 1737600 -388.69905 -388.69905 26.338183 -14.73574 34.750764 58.999524 -388.69905 0 1737700 -388.69941 -388.69941 0.7354112 6.0818901 -7.090927 3.2152705 -388.69941 0 1737800 -388.69944 -388.69944 -5.8995329 -5.2840907 -6.8162199 -5.5982879 -388.69944 0 1737900 -388.69944 -388.69944 0.21523702 0.42039351 0.23807629 -0.012758736 -388.69944 0 1738000 -388.69944 -388.69944 0.0038716996 -0.00020129731 -0.0068724694 0.018688866 -388.69944 0 1738100 -388.69944 -388.69944 8.2598968e-05 0.0008879083 -0.00059882975 -4.1281655e-05 -388.69944 0 1738200 -388.69944 -388.69944 -3.57218e-05 -5.195516e-05 -7.247819e-06 -4.796242e-05 -388.69944 0 1738300 -388.69944 -388.69944 -3.9601221e-08 -3.1680634e-07 3.2657223e-07 -1.2856955e-07 -388.69944 0 1738357 -388.69944 -388.69944 -7.6833847e-07 -8.2356056e-07 -8.615294e-07 -6.1992546e-07 -388.69944 0 Loop time of 0.629486 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684252264 -388.699440995 -388.699440995 Force two-norm initial, final = 1.14293 1.62503e-09 Force max component initial, final = 0.96219 1.02788e-09 Final line search alpha, max atom move = 1 1.02788e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48566 | 0.48566 | 0.48566 | 0.0 | 77.15 Neigh | 0.053308 | 0.053308 | 0.053308 | 0.0 | 8.47 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 3.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.15 Other | | 0.06597 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 161 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738357 -388.77213 -388.77213 -402.95563 -359.53148 -191.56156 -657.77385 -388.77213 0 1738400 -388.78334 -388.78334 -187.73515 -122.50679 -254.6028 -186.09585 -388.78334 0 1738500 -388.7844 -388.7844 4.4774976 13.749787 8.8788379 -9.1961322 -388.7844 0 1738600 -388.78445 -388.78445 0.19278691 -0.062887129 0.29246932 0.34877855 -388.78445 0 1738700 -388.78445 -388.78445 -0.46459636 -0.41407929 -0.47776915 -0.50194064 -388.78445 0 1738800 -388.78445 -388.78445 0.040053845 0.019336687 0.049371674 0.051453174 -388.78445 0 1738900 -388.78445 -388.78445 0.26461992 0.22256115 0.3239677 0.24733091 -388.78445 0 1739000 -388.78445 -388.78445 0.00017590007 0.00019050544 0.00015745343 0.00017974135 -388.78445 0 1739100 -388.78445 -388.78445 5.445355e-06 5.2362653e-06 5.3264236e-06 5.7733759e-06 -388.78445 0 1739200 -388.78445 -388.78445 -5.3527109e-08 -4.9793767e-08 -6.5527016e-08 -4.5260545e-08 -388.78445 0 1739220 -388.78445 -388.78445 1.1307912e-08 9.8790087e-09 1.1429262e-08 1.2615464e-08 -388.78445 0 Loop time of 0.543284 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772133314 -388.784454272 -388.784454272 Force two-norm initial, final = 0.957472 2.73872e-11 Force max component initial, final = 0.784774 1.50515e-11 Final line search alpha, max atom move = 1 1.50515e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4278 | 0.4278 | 0.4278 | 0.0 | 78.74 Neigh | 0.039695 | 0.039695 | 0.039695 | 0.0 | 7.31 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 3.68 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.14 Other | | 0.05489 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 108 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 : 1739220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739220 -388.87654 -388.87654 -301.90912 -214.14223 -138.80491 -552.78022 -388.87654 0 1739300 -388.8866 -388.8866 103.09748 238.22879 45.943723 25.119945 -388.8866 0 1739400 -388.88695 -388.88695 8.6586043 3.4358509 7.1215915 15.41837 -388.88695 0 1739500 -388.88698 -388.88698 0.021973914 1.0766358 1.2062558 -2.2169698 -388.88698 0 1739600 -388.88699 -388.88699 -0.020747236 0.00088642213 -0.044261297 -0.018866833 -388.88699 0 1739700 -388.88699 -388.88699 0.044913134 0.082742219 0.10302352 -0.051026338 -388.88699 0 1739755 -388.88699 -388.88699 0.003301286 0.0015780151 0.0036948024 0.0046310405 -388.88699 0 Loop time of 0.359496 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 = -388.876539716 -388.88698753 -388.88698753 Force two-norm initial, final = 0.770399 1.31149e-05 Force max component initial, final = 0.658817 5.52051e-06 Final line search alpha, max atom move = 1 5.52051e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26011 | 0.26011 | 0.26011 | 0.0 | 72.35 Neigh | 0.051843 | 0.051843 | 0.051843 | 0.0 | 14.42 Comm | 0.014007 | 0.014007 | 0.014007 | 0.0 | 3.90 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.13 Other | | 0.033 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 171 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739755 -388.99563 -388.99563 -422.04411 -270.65849 -127.24969 -868.22413 -388.99563 0 1739800 -389.00836 -389.00836 24.199333 21.214157 63.343895 -11.960053 -389.00836 0 1739900 -389.00967 -389.00967 2.513762 1.856524 2.0833976 3.6013645 -389.00967 0 1740000 -389.00968 -389.00968 -0.63556814 -0.55356338 -0.21502041 -1.1381206 -389.00968 0 1740100 -389.00969 -389.00969 -0.033692516 -0.013694239 -0.0085444586 -0.078838852 -389.00969 0 1740200 -389.00969 -389.00969 -0.00042373564 -0.003387682 0.0066721961 -0.004555721 -389.00969 0 1740210 -389.00969 -389.00969 -0.010860098 -0.0064158928 -0.014650191 -0.011514209 -389.00969 0 Loop time of 0.2886 on 1 procs for 455 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 = -388.995627219 -389.009685291 -389.009685291 Force two-norm initial, final = 1.13434 2.38742e-05 Force max component initial, final = 1.03378 1.74242e-05 Final line search alpha, max atom move = 1 1.74242e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2151 | 0.2151 | 0.2151 | 0.0 | 74.53 Neigh | 0.034551 | 0.034551 | 0.034551 | 0.0 | 11.97 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.90 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.14 Other | | 0.02718 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740210 -389.13362 -389.13362 -376.99196 -215.60157 -115.27208 -800.10224 -389.13362 0 1740300 -389.14416 -389.14416 -4.1709606 1.3067393 -0.95932543 -12.860296 -389.14416 0 1740400 -389.14438 -389.14438 -3.4410188 -6.390273 -13.216396 9.2836125 -389.14438 0 1740500 -389.14438 -389.14438 -0.070687411 0.60516329 0.088227386 -0.90545291 -389.14438 0 1740600 -389.14438 -389.14438 6.9135237e-05 -0.036171688 -0.027048426 0.06342752 -389.14438 0 1740700 -389.14438 -389.14438 -0.109047 -0.19388998 -0.084863145 -0.04838789 -389.14438 0 1740800 -389.14438 -389.14438 0.027839524 0.026446723 0.019851754 0.037220095 -389.14438 0 1740900 -389.14438 -389.14438 -0.024420234 -0.021686651 -0.035808697 -0.015765353 -389.14438 0 1741000 -389.14438 -389.14438 -7.2216837e-05 0.00044706514 -0.00054092503 -0.00012279061 -389.14438 0 1741100 -389.14438 -389.14438 -0.00011850247 -0.00012877395 -0.00011881265 -0.00010792082 -389.14438 0 1741200 -389.14438 -389.14438 -7.3284774e-08 -2.0055627e-07 2.5168582e-08 -4.4466634e-08 -389.14438 0 1741300 -389.14438 -389.14438 3.8356213e-08 3.8747562e-07 2.4518724e-08 -2.969257e-07 -389.14438 0 1741400 -389.14438 -389.14438 2.6782392e-08 3.0385812e-08 1.8070427e-08 3.1890936e-08 -389.14438 0 1741410 -389.14438 -389.14438 1.6410699e-08 2.3407568e-08 8.454779e-09 1.736975e-08 -389.14438 0 Loop time of 0.713905 on 1 procs for 1200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13361683 -389.144380426 -389.144380426 Force two-norm initial, final = 1.04272 3.751e-11 Force max component initial, final = 0.95171 2.78183e-11 Final line search alpha, max atom move = 1 2.78183e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57841 | 0.57841 | 0.57841 | 0.0 | 81.02 Neigh | 0.036037 | 0.036037 | 0.036037 | 0.0 | 5.05 Comm | 0.025264 | 0.025264 | 0.025264 | 0.0 | 3.54 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.14 Other | | 0.07298 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 117 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 : 1741410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741410 -389.27275 -389.27275 -290.66822 -116.83455 -79.322421 -675.8477 -389.27275 0 1741500 -389.28074 -389.28074 -17.391295 -23.899563 -15.71098 -12.563343 -389.28074 0 1741600 -389.28077 -389.28077 -0.59307441 -0.2709909 -1.1353076 -0.37292473 -389.28077 0 1741700 -389.28077 -389.28077 0.79712656 0.72548911 0.61400703 1.0518835 -389.28077 0 1741800 -389.28077 -389.28077 0.06077122 0.036867556 0.055099431 0.090346673 -389.28077 0 1741900 -389.28077 -389.28077 0.0016771212 0.0025639374 -0.0044982685 0.0069656946 -389.28077 0 1742000 -389.28077 -389.28077 0.00044334129 0.00021734685 0.00012060499 0.00099207203 -389.28077 0 1742100 -389.28077 -389.28077 5.1018287e-05 8.6014181e-05 4.1046663e-05 2.5994017e-05 -389.28077 0 1742200 -389.28077 -389.28077 6.0235085e-07 1.1250133e-06 1.9166389e-07 4.9037536e-07 -389.28077 0 1742300 -389.28077 -389.28077 2.4722722e-09 2.2156949e-09 -3.8410961e-10 5.5852314e-09 -389.28077 0 1742304 -389.28077 -389.28077 1.4746294e-08 1.5028503e-08 1.4039527e-08 1.5170852e-08 -389.28077 0 Loop time of 0.535263 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272746523 -389.280769936 -389.280769936 Force two-norm initial, final = 0.871225 3.53736e-11 Force max component initial, final = 0.803315 1.80353e-11 Final line search alpha, max atom move = 1 1.80353e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4298 | 0.4298 | 0.4298 | 0.0 | 80.30 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 5.76 Comm | 0.019377 | 0.019377 | 0.019377 | 0.0 | 3.62 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.14 Other | | 0.05434 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 94 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 : 1742304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742304 -389.4011 -389.4011 -179.45408 19.846453 -16.17684 -542.03185 -389.4011 0 1742400 -389.40664 -389.40664 14.344276 22.380778 17.203362 3.4486888 -389.40664 0 1742500 -389.4067 -389.4067 -0.29793524 -3.0224211 -0.29885568 2.4274711 -389.4067 0 1742600 -389.4067 -389.4067 -0.85675108 -1.1496358 -2.1444562 0.72383871 -389.4067 0 1742700 -389.4067 -389.4067 -0.2018263 -0.1807473 -0.22988353 -0.19484806 -389.4067 0 1742800 -389.4067 -389.4067 0.00020944634 0.00026208446 0.00019499032 0.00017126423 -389.4067 0 1742900 -389.4067 -389.4067 7.7733438e-05 -2.7928344e-05 0.00018863325 7.2495403e-05 -389.4067 0 1743000 -389.4067 -389.4067 7.0970738e-07 4.8882412e-06 1.5074313e-06 -4.2665503e-06 -389.4067 0 1743100 -389.4067 -389.4067 1.2826065e-08 4.3469031e-09 1.7836649e-08 1.6294645e-08 -389.4067 0 1743200 -389.4067 -389.4067 1.0952673e-08 2.963883e-08 8.8115283e-09 -5.5923402e-09 -389.4067 0 1743216 -389.4067 -389.4067 -4.1711277e-08 -2.0034567e-08 -5.6275821e-08 -4.8823443e-08 -389.4067 0 Loop time of 0.584246 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401100132 -389.4067042 -389.4067042 Force two-norm initial, final = 0.691458 9.17578e-11 Force max component initial, final = 0.643924 6.68326e-11 Final line search alpha, max atom move = 1 6.68326e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46954 | 0.46954 | 0.46954 | 0.0 | 80.37 Neigh | 0.031315 | 0.031315 | 0.031315 | 0.0 | 5.36 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 3.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.15 Other | | 0.06143 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743216 -389.50813 -389.50813 -92.996651 102.51685 24.187009 -405.69381 -389.50813 0 1743300 -389.5112 -389.5112 -1.1099704 -3.2740262 -0.42569816 0.36981304 -389.5112 0 1743400 -389.51122 -389.51122 0.01264389 0.26729091 -0.36095629 0.13159705 -389.51122 0 1743500 -389.51122 -389.51122 0.3406939 0.45851829 0.24221413 0.32134927 -389.51122 0 1743600 -389.51122 -389.51122 0.074912314 0.076540541 0.018498655 0.12969775 -389.51122 0 1743700 -389.51122 -389.51122 0.0081417065 0.0090615645 0.0084223248 0.0069412303 -389.51122 0 1743800 -389.51122 -389.51122 0.0037424657 0.004197717 0.0025880459 0.0044416343 -389.51122 0 1743900 -389.51122 -389.51122 0.00041470213 0.00027256779 0.00057633044 0.00039520817 -389.51122 0 1744000 -389.51122 -389.51122 -4.9200346e-06 -5.9136403e-06 -5.4662785e-06 -3.3801848e-06 -389.51122 0 1744100 -389.51122 -389.51122 -2.1067654e-09 -3.1078021e-08 2.6588669e-08 -1.8309449e-09 -389.51122 0 1744174 -389.51122 -389.51122 -7.8976845e-10 -6.7713368e-10 -4.1501643e-10 -1.2771552e-09 -389.51122 0 Loop time of 0.60107 on 1 procs for 958 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 = -389.508130518 -389.511221902 -389.511221902 Force two-norm initial, final = 0.533594 3.41955e-12 Force max component initial, final = 0.481795 1.51722e-12 Final line search alpha, max atom move = 1 1.51722e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48961 | 0.48961 | 0.48961 | 0.0 | 81.46 Neigh | 0.025635 | 0.025635 | 0.025635 | 0.0 | 4.26 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 3.51 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.16 Other | | 0.06364 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1744174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744174 -389.58427 -389.58427 -99.358948 61.608322 33.981356 -393.66652 -389.58427 0 1744200 -389.58603 -389.58603 28.528347 -8.8929882 6.1724803 88.30555 -389.58603 0 1744300 -389.58621 -389.58621 0.083518424 0.22166187 0.17612202 -0.14722862 -389.58621 0 1744400 -389.58621 -389.58621 0.078051797 0.019635531 0.23372426 -0.019204398 -389.58621 0 1744500 -389.58621 -389.58621 0.2214146 0.31694972 0.10674667 0.2405474 -389.58621 0 1744600 -389.58621 -389.58621 0.0069349675 0.055568921 -0.00026855602 -0.034495462 -389.58621 0 1744676 -389.58621 -389.58621 0.0095908538 0.017306625 0.0013613464 0.01010459 -389.58621 0 Loop time of 0.297544 on 1 procs for 502 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.584269049 -389.586207893 -389.586207893 Force two-norm initial, final = 0.493631 2.42551e-05 Force max component initial, final = 0.467436 2.05418e-05 Final line search alpha, max atom move = 1 2.05418e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23308 | 0.23308 | 0.23308 | 0.0 | 78.33 Neigh | 0.024157 | 0.024157 | 0.024157 | 0.0 | 8.12 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 3.66 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.14 Other | | 0.02893 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1744676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744676 -389.62863 -389.62863 -66.894323 -14.112351 47.013578 -233.58419 -389.62863 0 1744700 -389.62912 -389.62912 -6.7816087 -8.9114 -8.3487874 -3.0846387 -389.62912 0 1744800 -389.6292 -389.6292 -1.2343563 -1.2119939 -1.3211745 -1.1699007 -389.6292 0 1744900 -389.6292 -389.6292 -0.67688 -0.20907022 -0.6200067 -1.2015631 -389.6292 0 1745000 -389.6292 -389.6292 -0.19121568 0.18235641 -0.42012696 -0.3358765 -389.6292 0 1745100 -389.6292 -389.6292 0.0039716658 0.0070329114 -0.002040971 0.0069230569 -389.6292 0 1745200 -389.6292 -389.6292 0.00015508724 0.00010808235 0.00012938769 0.00022779167 -389.6292 0 1745300 -389.6292 -389.6292 1.0511548e-07 6.4404875e-07 -5.2808943e-07 1.9938711e-07 -389.6292 0 1745400 -389.6292 -389.6292 -2.0473341e-07 -2.0810698e-07 -1.4656247e-07 -2.5953078e-07 -389.6292 0 1745500 -389.6292 -389.6292 5.4714171e-11 5.4129357e-10 3.6466684e-09 -4.0238194e-09 -389.6292 0 1745597 -389.6292 -389.6292 6.6385427e-09 -1.7928777e-09 4.1636663e-10 2.1292139e-08 -389.6292 0 Loop time of 0.645783 on 1 procs for 921 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628631002 -389.629204817 -389.629204817 Force two-norm initial, final = 0.29084 2.59633e-11 Force max component initial, final = 0.277316 2.52829e-11 Final line search alpha, max atom move = 1 2.52829e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53065 | 0.53065 | 0.53065 | 0.0 | 82.17 Neigh | 0.017519 | 0.017519 | 0.017519 | 0.0 | 2.71 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.54 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.15 Other | | 0.07361 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745597 -389.64491 -389.64491 -15.614395 -42.806935 57.816146 -61.852396 -389.64491 0 1745600 -389.64492 -389.64492 6.342929 21.365497 -17.62872 15.292009 -389.64492 0 1745700 -389.64495 -389.64495 0.51728234 -0.45481028 1.5102122 0.49644506 -389.64495 0 1745800 -389.64495 -389.64495 0.21659551 0.27062882 0.1768398 0.20231791 -389.64495 0 1745900 -389.64495 -389.64495 0.22731001 0.19362573 -0.10029226 0.58859656 -389.64495 0 1746000 -389.64495 -389.64495 -0.035595261 -0.031497955 -0.036026066 -0.039261762 -389.64495 0 1746100 -389.64495 -389.64495 0.00026672641 -0.00046714888 0.00053883534 0.00072849276 -389.64495 0 1746200 -389.64495 -389.64495 -1.3192645e-05 4.6618824e-06 -1.1827148e-05 -3.2412669e-05 -389.64495 0 1746300 -389.64495 -389.64495 -6.6456569e-08 -5.6777976e-08 -7.6612296e-08 -6.5979435e-08 -389.64495 0 1746392 -389.64495 -389.64495 -1.9846835e-08 -3.1836187e-08 -2.7854761e-08 1.5044169e-10 -389.64495 0 Loop time of 0.586639 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644912377 -389.644947318 -389.644947318 Force two-norm initial, final = 0.113443 5.03538e-11 Force max component initial, final = 0.0734253 3.77939e-11 Final line search alpha, max atom move = 1 3.77939e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48887 | 0.48887 | 0.48887 | 0.0 | 83.33 Neigh | 0.006763 | 0.006763 | 0.006763 | 0.0 | 1.15 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.53 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.15 Other | | 0.06925 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 1746392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746392 -389.63863 -389.63863 12.062841 -60.576732 68.987639 27.777616 -389.63863 0 1746400 -389.63864 -389.63864 1.6199905 0.16066599 3.2128482 1.4864574 -389.63864 0 1746500 -389.63865 -389.63865 0.54399015 0.75754795 0.41861248 0.45581002 -389.63865 0 1746600 -389.63865 -389.63865 0.93689014 1.0538003 0.72091912 1.035951 -389.63865 0 1746700 -389.63865 -389.63865 0.1461234 0.1715913 0.16105498 0.10572392 -389.63865 0 1746800 -389.63865 -389.63865 -0.07454576 -0.06092242 -0.10006437 -0.062650489 -389.63865 0 1746900 -389.63865 -389.63865 -5.4098736e-05 0.00043548513 -0.00020093812 -0.00039684322 -389.63865 0 1746925 -389.63865 -389.63865 4.7976031e-05 4.4661096e-05 6.5184136e-05 3.4082861e-05 -389.63865 0 Loop time of 0.364202 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 = -389.638630377 -389.638646215 -389.638646215 Force two-norm initial, final = 0.114189 1.45956e-07 Force max component initial, final = 0.0818938 7.73731e-08 Final line search alpha, max atom move = 1 7.73731e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30752 | 0.30752 | 0.30752 | 0.0 | 84.44 Neigh | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.23 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 3.41 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.16 Other | | 0.04271 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1746925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746925 -389.61657 -389.61657 29.727676 -90.360156 72.899295 106.64389 -389.61657 0 1747000 -389.61667 -389.61667 0.44357398 0.69383142 1.6302108 -0.99332026 -389.61667 0 1747100 -389.61668 -389.61668 0.070961867 0.052320132 0.39081897 -0.2302535 -389.61668 0 1747200 -389.61668 -389.61668 -8.525381e-05 0.0022416058 -0.0094760057 0.0069786384 -389.61668 0 1747300 -389.61668 -389.61668 -0.00090698996 -0.0009126243 -0.00079709829 -0.0010112473 -389.61668 0 1747400 -389.61668 -389.61668 9.9657952e-09 8.3838535e-08 -9.1929725e-08 3.7988576e-08 -389.61668 0 1747408 -389.61668 -389.61668 2.7914236e-07 7.9924043e-07 4.9488937e-07 -4.5670273e-07 -389.61668 0 Loop time of 0.319226 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 = -389.61656696 -389.616675114 -389.616675114 Force two-norm initial, final = 0.189111 1.32782e-09 Force max component initial, final = 0.126597 9.48954e-10 Final line search alpha, max atom move = 1 9.48954e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26131 | 0.26131 | 0.26131 | 0.0 | 81.86 Neigh | 0.010641 | 0.010641 | 0.010641 | 0.0 | 3.33 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 3.66 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.15 Other | | 0.03501 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1747408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747408 -389.5853 -389.5853 18.84137 -158.64467 55.82562 159.34315 -389.5853 0 1747500 -389.58552 -389.58552 0.75448324 0.81724159 0.71698432 0.72922382 -389.58552 0 1747600 -389.58552 -389.58552 0.0071873776 0.27697994 -0.16751354 -0.087904274 -389.58552 0 1747700 -389.58552 -389.58552 -0.060039495 -0.075451385 0.06544983 -0.17011693 -389.58552 0 1747800 -389.58552 -389.58552 0.00081935126 0.00036096097 -0.0041742382 0.006271331 -389.58552 0 1747900 -389.58552 -389.58552 0.00093668905 0.00095813169 0.00077311184 0.0010788236 -389.58552 0 1748000 -389.58552 -389.58552 1.6104014e-06 3.0680548e-06 5.7649479e-07 1.1866547e-06 -389.58552 0 1748090 -389.58552 -389.58552 -1.6880237e-09 6.1943845e-09 3.697606e-09 -1.4956062e-08 -389.58552 0 Loop time of 0.425994 on 1 procs for 682 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 = -389.585303458 -389.585520419 -389.585520419 Force two-norm initial, final = 0.27754 1.99898e-11 Force max component initial, final = 0.189163 1.7752e-11 Final line search alpha, max atom move = 1 1.7752e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 82.77 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 2.75 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 3.49 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.15 Other | | 0.04611 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1748090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748090 -389.6023 -389.6023 -38.849552 -0.62259486 -2.6246714 -113.30139 -389.6023 0 1748100 -389.60242 -389.60242 -0.52736708 -4.2804248 34.341469 -31.643145 -389.60242 0 1748200 -389.60245 -389.60245 -1.4193691 -2.1116774 0.11678213 -2.2632121 -389.60245 0 1748300 -389.60245 -389.60245 -0.0046530012 -0.031423124 -0.012659284 0.030123404 -389.60245 0 1748400 -389.60245 -389.60245 5.1664474e-05 0.00078273863 -0.0010981804 0.0004704352 -389.60245 0 1748500 -389.60245 -389.60245 1.437302e-07 -2.3541322e-06 -5.3896057e-07 3.3242834e-06 -389.60245 0 1748600 -389.60245 -389.60245 -4.4080898e-10 -1.6101803e-09 -1.4684664e-09 1.7562198e-09 -389.60245 0 1748630 -389.60245 -389.60245 3.2769179e-09 2.295232e-09 2.6292764e-09 4.9062451e-09 -389.60245 0 Loop time of 0.321382 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602295304 -389.602450084 -389.602450084 Force two-norm initial, final = 0.139393 1.30406e-11 Force max component initial, final = 0.134509 5.82497e-12 Final line search alpha, max atom move = 1 5.82497e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26657 | 0.26657 | 0.26657 | 0.0 | 82.95 Neigh | 0.0090764 | 0.0090764 | 0.0090764 | 0.0 | 2.82 Comm | 0.011082 | 0.011082 | 0.011082 | 0.0 | 3.45 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.14 Other | | 0.03411 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1748630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748630 -389.57007 -389.57007 -26.579844 -233.1502 23.210334 130.20034 -389.57007 0 1748700 -389.57021 -389.57021 4.4010163 10.361736 1.4938463 1.3474667 -389.57021 0 1748800 -389.57022 -389.57022 -0.54001893 -0.72945833 -1.0934963 0.20289781 -389.57022 0 1748900 -389.57022 -389.57022 -0.64696147 -0.46167276 -1.2137552 -0.26545645 -389.57022 0 1749000 -389.57022 -389.57022 1.3521303 0.89961289 1.6521641 1.5046138 -389.57022 0 1749100 -389.57022 -389.57022 -0.03422936 -0.041726055 -0.029060788 -0.031901235 -389.57022 0 1749200 -389.57022 -389.57022 -0.00012001085 -0.00015159769 -0.00010789693 -0.00010053793 -389.57022 0 1749300 -389.57022 -389.57022 -6.1364959e-05 -5.9382587e-05 -7.0286996e-05 -5.4425293e-05 -389.57022 0 1749400 -389.57022 -389.57022 -9.6235924e-08 1.5367675e-07 -1.3440313e-07 -3.0798139e-07 -389.57022 0 1749448 -389.57022 -389.57022 -3.7054295e-08 -8.0747047e-09 -4.1291528e-08 -6.1796653e-08 -389.57022 0 Loop time of 0.512607 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570074706 -389.570215701 -389.570215701 Force two-norm initial, final = 0.318846 8.94136e-11 Force max component initial, final = 0.276775 7.33423e-11 Final line search alpha, max atom move = 1 7.33423e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42929 | 0.42929 | 0.42929 | 0.0 | 83.75 Neigh | 0.0086188 | 0.0086188 | 0.0086188 | 0.0 | 1.68 Comm | 0.017429 | 0.017429 | 0.017429 | 0.0 | 3.40 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.15 Other | | 0.05634 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1749448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749448 -389.53667 -389.53667 -33.385659 -228.15834 -20.736093 148.73745 -389.53667 0 1749500 -389.53682 -389.53682 -2.7765052 -2.8275253 -5.1117447 -0.39024548 -389.53682 0 1749600 -389.53683 -389.53683 0.1858147 0.067865921 0.28629959 0.20327859 -389.53683 0 1749700 -389.53683 -389.53683 0.025160531 0.026584967 0.033843266 0.01505336 -389.53683 0 1749800 -389.53683 -389.53683 0.0029693548 -0.061372853 0.11475615 -0.044475231 -389.53683 0 1749900 -389.53683 -389.53683 0.00044354815 0.0084426367 -0.005660591 -0.0014514012 -389.53683 0 1750000 -389.53683 -389.53683 0.00022826306 0.00034272328 4.4436497e-05 0.00029762942 -389.53683 0 1750100 -389.53683 -389.53683 7.0870397e-07 -2.814235e-06 1.5023517e-06 3.4379952e-06 -389.53683 0 1750200 -389.53683 -389.53683 -2.8445732e-09 1.7852788e-08 7.3256782e-08 -9.964329e-08 -389.53683 0 1750300 -389.53683 -389.53683 -1.0927713e-08 9.1349227e-10 -6.98551e-09 -2.6711122e-08 -389.53683 0 1750322 -389.53683 -389.53683 6.523811e-09 2.5433638e-10 2.497771e-08 -5.6606133e-09 -389.53683 0 Loop time of 0.50701 on 1 procs for 874 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 = -389.536668234 -389.536826125 -389.536826125 Force two-norm initial, final = 0.324928 3.0993e-11 Force max component initial, final = 0.270842 2.96498e-11 Final line search alpha, max atom move = 1 2.96498e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42616 | 0.42616 | 0.42616 | 0.0 | 84.05 Neigh | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 1.67 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.15 Other | | 0.05426 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1750322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750322 -389.5044 -389.5044 -0.39910098 -97.243124 -56.412989 152.45881 -389.5044 0 1750400 -389.50455 -389.50455 4.2455601 2.5511062 5.9278717 4.2577024 -389.50455 0 1750500 -389.50456 -389.50456 -0.033372085 -0.037999912 -0.020716021 -0.041400321 -389.50456 0 1750600 -389.50456 -389.50456 -0.097484246 -0.11018219 -0.075238556 -0.10703199 -389.50456 0 1750700 -389.50456 -389.50456 0.00011922507 0.00083574359 0.00038905099 -0.00086711938 -389.50456 0 1750800 -389.50456 -389.50456 1.336185e-05 2.4268362e-06 9.5588957e-06 2.8099818e-05 -389.50456 0 1750900 -389.50456 -389.50456 5.8718195e-07 8.3472074e-07 6.3908683e-07 2.8773829e-07 -389.50456 0 1751000 -389.50456 -389.50456 1.38526e-08 1.0932424e-09 6.5509902e-09 3.3913568e-08 -389.50456 0 1751100 -389.50456 -389.50456 2.5372433e-08 1.7576479e-08 1.0871819e-08 4.7669001e-08 -389.50456 0 1751182 -389.50456 -389.50456 1.6300677e-09 -7.5583987e-11 3.286917e-09 1.67887e-09 -389.50456 0 Loop time of 0.527516 on 1 procs for 860 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 = -389.504398284 -389.504557635 -389.504557635 Force two-norm initial, final = 0.22603 5.84421e-12 Force max component initial, final = 0.180975 3.9022e-12 Final line search alpha, max atom move = 1 3.9022e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43998 | 0.43998 | 0.43998 | 0.0 | 83.41 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 2.10 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 3.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.15 Other | | 0.05759 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 35 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 : 1751182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751182 -389.47858 -389.47858 57.185203 120.52656 -70.391831 121.42088 -389.47858 0 1751200 -389.47868 -389.47868 -2.8935181 -6.8741445 0.66932793 -2.4757376 -389.47868 0 1751300 -389.47871 -389.47871 0.31193208 0.45187563 0.24815349 0.23576712 -389.47871 0 1751400 -389.47871 -389.47871 0.08572251 -0.13055683 -0.34772893 0.73545329 -389.47871 0 1751500 -389.47871 -389.47871 -0.11199734 -0.11059808 -0.26874884 0.043354893 -389.47871 0 1751600 -389.47871 -389.47871 -0.0046556222 -0.019336288 0.0056408694 -0.00027144774 -389.47871 0 1751618 -389.47871 -389.47871 -0.0032649141 -0.0039276221 -0.0033804556 -0.0024866646 -389.47871 0 Loop time of 0.271417 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478575216 -389.478714571 -389.478714571 Force two-norm initial, final = 0.220904 7.64114e-06 Force max component initial, final = 0.144135 4.6621e-06 Final line search alpha, max atom move = 1 4.6621e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22741 | 0.22741 | 0.22741 | 0.0 | 83.79 Neigh | 0.0041933 | 0.0041933 | 0.0041933 | 0.0 | 1.54 Comm | 0.0093453 | 0.0093453 | 0.0093453 | 0.0 | 3.44 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.15 Other | | 0.02999 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1751618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751618 -389.46257 -389.46257 54.486041 107.33577 -49.930174 106.05253 -389.46257 0 1751700 -389.46266 -389.46266 0.76752493 0.048362581 1.8394169 0.41479535 -389.46266 0 1751800 -389.46266 -389.46266 -0.31786986 -0.33750732 -0.2651554 -0.35094687 -389.46266 0 1751900 -389.46266 -389.46266 -0.019315942 -0.033735183 -0.033713579 0.0095009351 -389.46266 0 1752000 -389.46266 -389.46266 0.062221721 0.058430953 0.087680768 0.040553441 -389.46266 0 1752100 -389.46266 -389.46266 4.5621816e-06 -3.057246e-07 -3.316479e-05 4.715706e-05 -389.46266 0 1752200 -389.46266 -389.46266 5.3909725e-07 2.9503777e-05 -1.5588129e-05 -1.2298356e-05 -389.46266 0 1752300 -389.46266 -389.46266 4.5348353e-08 5.7546209e-08 -5.6416708e-08 1.3491556e-07 -389.46266 0 1752390 -389.46266 -389.46266 -7.1573786e-09 -6.9041407e-09 -7.4885901e-09 -7.0794049e-09 -389.46266 0 Loop time of 0.452025 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462573958 -389.462662593 -389.462662593 Force two-norm initial, final = 0.189546 1.7621e-11 Force max component initial, final = 0.127428 8.89242e-12 Final line search alpha, max atom move = 1 8.89242e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 83.62 Neigh | 0.0097101 | 0.0097101 | 0.0097101 | 0.0 | 2.15 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 3.43 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.14 Other | | 0.04807 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1752390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752390 -389.44756 -389.44756 25.550022 -12.526688 -19.285001 108.46175 -389.44756 0 1752400 -389.4476 -389.4476 3.0322689 8.5418836 9.6373989 -9.0824758 -389.4476 0 1752500 -389.44763 -389.44763 -3.7141453 0.073165958 -8.9055112 -2.3100906 -389.44763 0 1752600 -389.44763 -389.44763 0.095202638 1.032986 -0.56407355 -0.18330449 -389.44763 0 1752700 -389.44763 -389.44763 0.17834154 -0.18649678 0.310974 0.4105474 -389.44763 0 1752800 -389.44763 -389.44763 0.00035843803 0.0040990289 0.0029347071 -0.0059584219 -389.44763 0 1752900 -389.44763 -389.44763 0.0002447964 0.0037904829 0.0002762139 -0.0033323076 -389.44763 0 1752929 -389.44763 -389.44763 -1.9993097e-05 0.0022590909 -0.00090348708 -0.0014155831 -389.44763 0 Loop time of 0.486703 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 = -389.447559886 -389.447629313 -389.447629313 Force two-norm initial, final = 0.132391 3.39576e-06 Force max component initial, final = 0.128775 2.68238e-06 Final line search alpha, max atom move = 1 2.68238e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42374 | 0.42374 | 0.42374 | 0.0 | 87.06 Neigh | 0.012946 | 0.012946 | 0.012946 | 0.0 | 2.66 Comm | 0.012147 | 0.012147 | 0.012147 | 0.0 | 2.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.03724 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1752929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752929 -389.43329 -389.43329 10.505444 -91.283758 11.454189 111.3459 -389.43329 0 1753000 -389.43336 -389.43336 -3.4558111 -5.323629 -5.7669571 0.72315272 -389.43336 0 1753100 -389.43337 -389.43337 0.18182051 0.10703274 0.14052836 0.29790041 -389.43337 0 1753200 -389.43337 -389.43337 0.00049435111 0.0080131915 -0.0464005 0.039870362 -389.43337 0 1753265 -389.43337 -389.43337 0.00026856974 -0.0066067419 0.0049809835 0.0024314676 -389.43337 0 Loop time of 0.217203 on 1 procs for 336 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 = -389.433289231 -389.43336533 -389.43336533 Force two-norm initial, final = 0.172022 1.28421e-05 Force max component initial, final = 0.132205 7.84563e-06 Final line search alpha, max atom move = 1 7.84563e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18012 | 0.18012 | 0.18012 | 0.0 | 82.93 Neigh | 0.0060863 | 0.0060863 | 0.0060863 | 0.0 | 2.80 Comm | 0.0073774 | 0.0073774 | 0.0073774 | 0.0 | 3.40 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.15 Other | | 0.02324 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1753265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753265 -389.42877 -389.42877 -9.5754217 -171.42076 38.066936 104.62756 -389.42877 0 1753300 -389.42884 -389.42884 -3.5010579 2.2596649 -13.465135 0.70229637 -389.42884 0 1753400 -389.42885 -389.42885 -0.11056132 -0.13219278 -0.11400929 -0.085481888 -389.42885 0 1753500 -389.42885 -389.42885 -0.00060764176 0.0012614393 0.00089036503 -0.0039747296 -389.42885 0 1753600 -389.42885 -389.42885 -0.00036405303 -1.5365924e-05 -0.00101924 -5.7553162e-05 -389.42885 0 1753700 -389.42885 -389.42885 -1.6754125e-06 1.4996792e-07 -4.0748234e-06 -1.1013819e-06 -389.42885 0 1753800 -389.42885 -389.42885 -4.5312795e-08 -6.0650166e-08 -2.0100399e-09 -7.3278178e-08 -389.42885 0 1753874 -389.42885 -389.42885 -9.6330433e-09 -5.3514457e-09 -1.6536434e-08 -7.0112498e-09 -389.42885 0 Loop time of 0.374519 on 1 procs for 609 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 = -389.428767184 -389.428850965 -389.428850965 Force two-norm initial, final = 0.24308 2.40852e-11 Force max component initial, final = 0.203541 1.96337e-11 Final line search alpha, max atom move = 1 1.96337e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31416 | 0.31416 | 0.31416 | 0.0 | 83.88 Neigh | 0.0078516 | 0.0078516 | 0.0078516 | 0.0 | 2.10 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 3.31 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.16 Other | | 0.03939 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1753874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753874 -389.432 -389.432 72.992187 45.889883 47.557584 125.52909 -389.432 0 1753900 -389.43209 -389.43209 -9.6330837 -5.5274778 -9.2966125 -14.075161 -389.43209 0 1754000 -389.43211 -389.43211 -0.42314058 -0.78428463 -0.3284793 -0.1566578 -389.43211 0 1754100 -389.43212 -389.43212 -0.34012656 -0.64490723 -0.47872864 0.10325619 -389.43212 0 1754200 -389.43212 -389.43212 -0.14053538 -0.18422046 -0.14053879 -0.096846904 -389.43212 0 1754300 -389.43212 -389.43212 -0.0053700534 -0.0053961761 -0.013031057 0.0023170732 -389.43212 0 1754400 -389.43212 -389.43212 -0.00019361611 -0.0016353079 -4.1179197e-05 0.0010956388 -389.43212 0 1754433 -389.43212 -389.43212 -5.440323e-06 -7.3514471e-05 4.988065e-05 7.3128519e-06 -389.43212 0 Loop time of 0.368645 on 1 procs for 559 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 = -389.43199881 -389.432115188 -389.432115188 Force two-norm initial, final = 0.169201 5.79991e-07 Force max component initial, final = 0.14905 1.28652e-07 Final line search alpha, max atom move = 1 1.28652e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30459 | 0.30459 | 0.30459 | 0.0 | 82.62 Neigh | 0.011253 | 0.011253 | 0.011253 | 0.0 | 3.05 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.42 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.15 Other | | 0.03955 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 Neighbor list builds = 31 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 : 1754433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754433 -389.43852 -389.43852 147.66166 198.77776 43.318592 200.88862 -389.43852 0 1754500 -389.43886 -389.43886 -5.5159885 -6.6926465 -10.921597 1.066278 -389.43886 0 1754600 -389.43887 -389.43887 -0.58896829 -1.5516262 -0.4976633 0.28238461 -389.43887 0 1754700 -389.43887 -389.43887 -0.36452541 -0.38894635 -0.43956058 -0.26506931 -389.43887 0 1754800 -389.43887 -389.43887 -0.11228578 -0.098971609 -0.1284209 -0.10946482 -389.43887 0 1754900 -389.43887 -389.43887 -0.0055750098 -0.030556042 0.060857541 -0.047026528 -389.43887 0 1754912 -389.43887 -389.43887 -0.0018846938 -0.020786086 0.032383998 -0.017251994 -389.43887 0 Loop time of 0.306212 on 1 procs for 479 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 = -389.438522252 -389.438872905 -389.438872905 Force two-norm initial, final = 0.340936 5.0209e-05 Force max component initial, final = 0.23856 3.84709e-05 Final line search alpha, max atom move = 1 3.84709e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24668 | 0.24668 | 0.24668 | 0.0 | 80.56 Neigh | 0.017116 | 0.017116 | 0.017116 | 0.0 | 5.59 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 3.50 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.14 Other | | 0.03119 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1754912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754912 -389.44743 -389.44743 172.34318 211.677 22.953255 282.39929 -389.44743 0 1755000 -389.44805 -389.44805 1.6581042 -1.8881057 0.40338941 6.4590289 -389.44805 0 1755100 -389.44807 -389.44807 -0.12844132 -0.33314451 0.0056272225 -0.057806677 -389.44807 0 1755200 -389.44807 -389.44807 -1.0561003 -1.2501334 -1.0599645 -0.85820308 -389.44807 0 1755300 -389.44807 -389.44807 -0.2189341 -0.24714537 -0.20279585 -0.20686109 -389.44807 0 1755400 -389.44807 -389.44807 0.0012737234 0.0031268379 -0.00037134507 0.0010656774 -389.44807 0 1755500 -389.44807 -389.44807 -1.1796081e-06 -8.7995601e-07 5.4488028e-06 -8.1076711e-06 -389.44807 0 1755600 -389.44807 -389.44807 -8.6517691e-06 -7.2930184e-06 -1.0082732e-05 -8.5795569e-06 -389.44807 0 1755700 -389.44807 -389.44807 -1.2689732e-08 8.7764619e-08 -7.6264039e-08 -4.9569775e-08 -389.44807 0 1755709 -389.44807 -389.44807 2.0428651e-08 3.5814938e-08 -1.2600561e-08 3.8071575e-08 -389.44807 0 Loop time of 0.529617 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447425152 -389.448066748 -389.448066748 Force two-norm initial, final = 0.422038 6.46099e-11 Force max component initial, final = 0.335435 4.52197e-11 Final line search alpha, max atom move = 1 4.52197e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42238 | 0.42238 | 0.42238 | 0.0 | 79.75 Neigh | 0.033758 | 0.033758 | 0.033758 | 0.0 | 6.37 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 3.55 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.15 Other | | 0.05373 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1755709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755709 -389.45764 -389.45764 152.65552 137.31402 7.9372163 312.7153 -389.45764 0 1755800 -389.45839 -389.45839 -0.39779762 0.094492526 -1.4012482 0.11336284 -389.45839 0 1755900 -389.45842 -389.45842 1.870211 1.7753611 1.1442747 2.6909971 -389.45842 0 1756000 -389.45842 -389.45842 -0.012851562 0.0047703387 0.092263544 -0.13558857 -389.45842 0 1756100 -389.45842 -389.45842 0.065791656 0.16912215 0.057115582 -0.028862768 -389.45842 0 1756188 -389.45842 -389.45842 0.00031955726 0.00033695243 0.00031918293 0.00030253643 -389.45842 0 Loop time of 0.339176 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457642992 -389.45841651 -389.45841651 Force two-norm initial, final = 0.407646 9.13981e-07 Force max component initial, final = 0.371553 4.00459e-07 Final line search alpha, max atom move = 1 4.00459e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26418 | 0.26418 | 0.26418 | 0.0 | 77.89 Neigh | 0.027694 | 0.027694 | 0.027694 | 0.0 | 8.17 Comm | 0.012283 | 0.012283 | 0.012283 | 0.0 | 3.62 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.14 Other | | 0.03446 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 78 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 : 1756188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756188 -389.46672 -389.46672 176.53671 92.387104 24.151274 413.07174 -389.46672 0 1756200 -389.46741 -389.46741 1.3517659 23.826334 35.778076 -55.549112 -389.46741 0 1756300 -389.46825 -389.46825 -30.32881 -4.7049899 -59.525281 -26.756159 -389.46825 0 1756400 -389.46831 -389.46831 -2.0347535 -8.9903063 1.2498137 1.6362322 -389.46831 0 1756500 -389.46831 -389.46831 -0.45921839 -1.5591641 -0.028764121 0.21027301 -389.46831 0 1756600 -389.46831 -389.46831 0.023323487 0.021750542 0.023216216 0.025003702 -389.46831 0 1756646 -389.46831 -389.46831 -0.02743923 -0.018089033 -0.0071017201 -0.057126938 -389.46831 0 Loop time of 0.327246 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466722535 -389.468308559 -389.468308559 Force two-norm initial, final = 0.506184 7.6348e-05 Force max component initial, final = 0.490945 6.78774e-05 Final line search alpha, max atom move = 1 6.78774e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24371 | 0.24371 | 0.24371 | 0.0 | 74.47 Neigh | 0.038189 | 0.038189 | 0.038189 | 0.0 | 11.67 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 3.83 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.13 Other | | 0.03231 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 114 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 : 1756646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756646 -389.4713 -389.4713 41.561547 -5.5996077 33.972056 96.312193 -389.4713 0 1756700 -389.47134 -389.47134 -0.89902524 -0.84626316 -0.78014149 -1.0706711 -389.47134 0 1756800 -389.47134 -389.47134 0.048525312 0.071668338 0.035729041 0.038178558 -389.47134 0 1756900 -389.47134 -389.47134 0.040604602 0.020977277 0.059966437 0.040870092 -389.47134 0 1757000 -389.47134 -389.47134 0.00068311833 -0.0096343973 -0.0018115372 0.01349529 -389.47134 0 1757100 -389.47134 -389.47134 0.00084689604 0.0087669642 -0.006175492 -5.078407e-05 -389.47134 0 1757200 -389.47134 -389.47134 3.1485054e-05 2.6887269e-05 4.3622375e-05 2.3945519e-05 -389.47134 0 1757300 -389.47134 -389.47134 5.122014e-06 4.8548008e-06 5.3261609e-06 5.1850801e-06 -389.47134 0 1757400 -389.47134 -389.47134 2.4200509e-07 2.7405702e-07 2.0952312e-07 2.4243514e-07 -389.47134 0 1757500 -389.47134 -389.47134 -1.8437688e-09 -1.0308879e-08 6.6825441e-09 -1.9049718e-09 -389.47134 0 1757515 -389.47134 -389.47134 1.4280014e-10 2.989621e-09 1.6527332e-09 -4.2139538e-09 -389.47134 0 Loop time of 0.777876 on 1 procs for 869 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471296967 -389.471340946 -389.471340946 Force two-norm initial, final = 0.122102 7.97682e-12 Force max component initial, final = 0.11452 5.01043e-12 Final line search alpha, max atom move = 1 5.01043e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68249 | 0.68249 | 0.68249 | 0.0 | 87.74 Neigh | 0.004405 | 0.004405 | 0.004405 | 0.0 | 0.57 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 3.57 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.06224 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 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 : 1757515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757515 -389.45929 -389.45929 -140.19358 -110.46469 15.715211 -325.83127 -389.45929 0 1757600 -389.46012 -389.46012 1.2281172 0.95260358 1.4181322 1.3136158 -389.46012 0 1757700 -389.46014 -389.46014 -1.4339077 -0.64862435 -1.7358147 -1.917284 -389.46014 0 1757800 -389.46014 -389.46014 -2.4426791 -1.3878599 -2.5267016 -3.4134758 -389.46014 0 1757900 -389.46015 -389.46015 -0.23083612 0.53376076 -0.84080372 -0.3854654 -389.46015 0 1758000 -389.46015 -389.46015 -0.10458285 0.0069320704 -0.17349559 -0.14718503 -389.46015 0 1758100 -389.46015 -389.46015 -0.040221706 -0.04750962 -0.028029642 -0.045125856 -389.46015 0 1758148 -389.46015 -389.46015 -0.03059262 -0.055384532 -0.018482648 -0.01791068 -389.46015 0 Loop time of 0.605578 on 1 procs for 633 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 = -389.459288351 -389.460146227 -389.460146227 Force two-norm initial, final = 0.411166 7.76475e-05 Force max component initial, final = 0.387451 6.58328e-05 Final line search alpha, max atom move = 1 6.58328e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48275 | 0.48275 | 0.48275 | 0.0 | 79.72 Neigh | 0.038752 | 0.038752 | 0.038752 | 0.0 | 6.40 Comm | 0.026097 | 0.026097 | 0.026097 | 0.0 | 4.31 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.05725 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 1758148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758148 -389.43301 -389.43301 -136.03938 -125.05845 17.927192 -300.98689 -389.43301 0 1758200 -389.43354 -389.43354 -47.938872 -55.838315 -47.003562 -40.974741 -389.43354 0 1758300 -389.43365 -389.43365 -0.36540047 2.6332051 3.5747005 -7.304107 -389.43365 0 1758400 -389.43365 -389.43365 -0.80905484 -0.35151301 -0.77073163 -1.3049199 -389.43365 0 1758500 -389.43365 -389.43365 -0.13610383 1.0316631 0.33352975 -1.7735044 -389.43365 0 1758600 -389.43365 -389.43365 -9.8456662e-05 0.00067706281 0.00016331633 -0.0011357491 -389.43365 0 1758700 -389.43365 -389.43365 3.1109159e-05 0.00016134647 -0.0018185085 0.0017504895 -389.43365 0 1758721 -389.43365 -389.43365 -0.00044378245 0.0010868181 0.00089442757 -0.003312593 -389.43365 0 Loop time of 0.397616 on 1 procs for 573 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 = -389.433008859 -389.433654865 -389.433654865 Force two-norm initial, final = 0.389847 4.98116e-06 Force max component initial, final = 0.357784 3.93835e-06 Final line search alpha, max atom move = 1 3.93835e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31015 | 0.31015 | 0.31015 | 0.0 | 78.00 Neigh | 0.031941 | 0.031941 | 0.031941 | 0.0 | 8.03 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 3.64 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.14 Other | | 0.04039 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758721 -389.38384 -389.38384 -54.902655 -122.15621 12.478138 -55.029898 -389.38384 0 1758800 -389.38414 -389.38414 0.061289631 0.00087611297 0.065475355 0.11751743 -389.38414 0 1758900 -389.38414 -389.38414 0.0049110952 -0.020404548 -0.016588722 0.051726556 -389.38414 0 1759000 -389.38414 -389.38414 -0.012515688 -0.0061030629 -0.01640443 -0.01503957 -389.38414 0 1759100 -389.38414 -389.38414 -0.002130835 -0.0021410887 -0.0022166391 -0.0020347774 -389.38414 0 1759200 -389.38414 -389.38414 1.2253934e-07 -7.8577794e-07 3.3745607e-06 -2.2211647e-06 -389.38414 0 1759300 -389.38414 -389.38414 6.4551552e-09 9.313656e-09 3.9352268e-09 6.1165828e-09 -389.38414 0 1759400 -389.38414 -389.38414 1.3742981e-08 7.4565799e-08 3.3504884e-09 -3.6687345e-08 -389.38414 0 1759426 -389.38414 -389.38414 -1.411141e-08 -6.1435824e-09 -1.5440439e-08 -2.0750208e-08 -389.38414 0 Loop time of 0.427035 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383835913 -389.384135669 -389.384135669 Force two-norm initial, final = 0.174028 3.93615e-11 Force max component initial, final = 0.145168 2.46582e-11 Final line search alpha, max atom move = 1 2.46582e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36545 | 0.36545 | 0.36545 | 0.0 | 85.58 Neigh | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.40 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 3.26 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.15 Other | | 0.04517 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14357 Ave neighs/atom = 123.767 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 : 1759426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759426 -389.30634 -389.30634 89.73422 -38.527814 13.0173 294.71317 -389.30634 0 1759500 -389.3086 -389.3086 -22.713143 -25.272031 -22.267109 -20.600291 -389.3086 0 1759600 -389.30862 -389.30862 -0.092766691 -0.17985152 -0.058273537 -0.040175018 -389.30862 0 1759700 -389.30862 -389.30862 0.029666544 0.19282115 0.023601042 -0.12742256 -389.30862 0 1759800 -389.30862 -389.30862 -0.053030351 0.054600932 0.0014181848 -0.21511017 -389.30862 0 1759900 -389.30862 -389.30862 -0.01012249 -0.054809848 -0.013489009 0.037931386 -389.30862 0 1760000 -389.30862 -389.30862 0.014874272 0.013855888 0.0064014367 0.02436549 -389.30862 0 1760100 -389.30862 -389.30862 -0.0043326035 -0.0082762824 -0.0036905198 -0.0010310082 -389.30862 0 1760200 -389.30862 -389.30862 -0.00014312912 0.0031545371 -0.0024868903 -0.0010970342 -389.30862 0 1760300 -389.30862 -389.30862 4.4194947e-05 -0.00015853692 8.2010045e-05 0.00020911171 -389.30862 0 1760400 -389.30862 -389.30862 1.1357123e-07 1.2409117e-07 9.2565137e-08 1.2405739e-07 -389.30862 0 1760479 -389.30862 -389.30862 -1.0247971e-08 -8.3641655e-09 -1.2756985e-08 -9.6227619e-09 -389.30862 0 Loop time of 0.679598 on 1 procs for 1053 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 = -389.306344372 -389.308621859 -389.308621859 Force two-norm initial, final = 0.391663 3.30655e-11 Force max component initial, final = 0.350209 1.51606e-11 Final line search alpha, max atom move = 1 1.51606e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56978 | 0.56978 | 0.56978 | 0.0 | 83.84 Neigh | 0.017018 | 0.017018 | 0.017018 | 0.0 | 2.50 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 3.27 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.14 Other | | 0.06944 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14349 Ave neighs/atom = 123.698 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 : 1760479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760479 -389.20748 -389.20748 193.89975 42.852022 26.188514 512.65871 -389.20748 0 1760500 -389.21139 -389.21139 4.2279205 8.253508 8.3641478 -3.9338942 -389.21139 0 1760600 -389.21168 -389.21168 -5.1222755 -11.157381 -4.822027 0.61258148 -389.21168 0 1760700 -389.21168 -389.21168 0.45714633 1.5492468 -0.032077976 -0.1457298 -389.21168 0 1760800 -389.21168 -389.21168 0.36411079 -0.30146324 0.98241022 0.41138538 -389.21168 0 1760900 -389.21168 -389.21168 -0.065406149 -0.1256882 -0.1169245 0.046394253 -389.21168 0 1761000 -389.21168 -389.21168 -0.037091156 -0.030812047 -0.038241611 -0.042219811 -389.21168 0 1761097 -389.21168 -389.21168 0.014312611 0.004863026 0.010495304 0.027579502 -389.21168 0 Loop time of 0.603392 on 1 procs for 618 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 = -389.207484657 -389.211684887 -389.211684887 Force two-norm initial, final = 0.657344 5.28312e-05 Force max component initial, final = 0.609303 3.27749e-05 Final line search alpha, max atom move = 1 3.27749e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49086 | 0.49086 | 0.49086 | 0.0 | 81.35 Neigh | 0.024728 | 0.024728 | 0.024728 | 0.0 | 4.10 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 4.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.06235 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 1761097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761097 -389.09539 -389.09539 314.22499 182.88998 71.489789 688.29519 -389.09539 0 1761100 -389.09612 -389.09612 503.20165 485.86763 469.1662 554.57111 -389.09612 0 1761200 -389.10194 -389.10194 -0.53993673 -5.3819511 -1.5810559 5.3431967 -389.10194 0 1761300 -389.10197 -389.10197 -0.064658268 0.29521551 -0.082656526 -0.40653379 -389.10197 0 1761400 -389.10197 -389.10197 1.0510219 1.2725383 1.9694468 -0.088919398 -389.10197 0 1761500 -389.10197 -389.10197 0.19924454 -0.10894078 0.1377046 0.56896978 -389.10197 0 1761600 -389.10197 -389.10197 -0.05539062 -0.093344665 -0.10869944 0.035872245 -389.10197 0 1761700 -389.10197 -389.10197 -0.051087112 -0.027080172 -0.023390227 -0.10279094 -389.10197 0 1761800 -389.10197 -389.10197 0.044163133 -3.7142587e-05 -0.0048691412 0.13739568 -389.10197 0 1761900 -389.10197 -389.10197 0.0017267354 0.0049486657 0.0018960574 -0.0016645168 -389.10197 0 1762000 -389.10197 -389.10197 0.00029843087 0.00035571994 0.0002756904 0.00026388226 -389.10197 0 1762043 -389.10197 -389.10197 -2.1700206e-06 4.4990065e-06 -1.2341092e-05 1.3320239e-06 -389.10197 0 Loop time of 0.798651 on 1 procs for 946 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 = -389.095386616 -389.101968291 -389.101968291 Force two-norm initial, final = 0.901672 1.9683e-08 Force max component initial, final = 0.818259 1.46765e-08 Final line search alpha, max atom move = 1 1.46765e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63757 | 0.63757 | 0.63757 | 0.0 | 79.83 Neigh | 0.053926 | 0.053926 | 0.053926 | 0.0 | 6.75 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.86 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.12 Other | | 0.0832 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14373 ave 14373 max 14373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14373 Ave neighs/atom = 123.905 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 : 1762043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762043 -388.9813 -388.9813 456.93509 361.59182 154.78204 854.43142 -388.9813 0 1762100 -388.99035 -388.99035 -10.703844 -20.963115 -29.316798 18.168379 -388.99035 0 1762200 -388.99053 -388.99053 -0.70503051 -0.89503876 -0.49011014 -0.72994264 -388.99053 0 1762300 -388.99054 -388.99054 -0.33621401 0.55018459 -0.14487139 -1.4139552 -388.99054 0 1762400 -388.99054 -388.99054 -0.30187173 -0.56469277 0.23447773 -0.57540014 -388.99054 0 1762500 -388.99054 -388.99054 -0.0092447171 -0.01082689 -0.008555737 -0.0083515244 -388.99054 0 1762543 -388.99054 -388.99054 1.8549841e-05 2.4123558e-05 0.00026485686 -0.00023333089 -388.99054 0 Loop time of 0.744707 on 1 procs for 500 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 = -388.981301079 -388.990541863 -388.990541863 Force two-norm initial, final = 1.17043 5.69592e-07 Force max component initial, final = 1.01619 3.15168e-07 Final line search alpha, max atom move = 1 3.15168e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55612 | 0.55612 | 0.55612 | 0.0 | 74.68 Neigh | 0.072641 | 0.072641 | 0.072641 | 0.0 | 9.75 Comm | 0.058594 | 0.058594 | 0.058594 | 0.0 | 7.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.05679 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1762543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762543 -388.87372 -388.87372 410.29211 271.7659 99.616988 859.49344 -388.87372 0 1762600 -388.88271 -388.88271 61.626593 111.97516 37.629548 35.275071 -388.88271 0 1762700 -388.88295 -388.88295 -36.472816 -32.173178 -43.875751 -33.36952 -388.88295 0 1762800 -388.88295 -388.88295 0.19821294 0.23377674 0.13086134 0.23000074 -388.88295 0 1762900 -388.88295 -388.88295 -9.0594789e-05 0.056630076 -0.051791008 -0.005110853 -388.88295 0 1763000 -388.88295 -388.88295 1.4311153e-05 1.227651e-05 -4.4563737e-05 7.5220684e-05 -388.88295 0 1763100 -388.88295 -388.88295 -2.9288271e-05 4.5105886e-06 -7.0158431e-05 -2.221697e-05 -388.88295 0 1763200 -388.88295 -388.88295 2.6355274e-08 4.1764861e-08 3.1637038e-08 5.6639239e-09 -388.88295 0 1763300 -388.88295 -388.88295 -1.3307941e-08 -5.8694255e-09 8.6479342e-09 -4.2702333e-08 -388.88295 0 1763343 -388.88295 -388.88295 4.5359561e-09 7.9361006e-09 3.6428555e-09 2.0289121e-09 -388.88295 0 Loop time of 0.88671 on 1 procs for 800 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 = -388.873719957 -388.882952004 -388.882952004 Force two-norm initial, final = 1.12992 1.33347e-11 Force max component initial, final = 1.02284 9.45041e-12 Final line search alpha, max atom move = 1 9.45041e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69404 | 0.69404 | 0.69404 | 0.0 | 78.27 Neigh | 0.053035 | 0.053035 | 0.053035 | 0.0 | 5.98 Comm | 0.027445 | 0.027445 | 0.027445 | 0.0 | 3.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.1113 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 1763343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763343 -388.76942 -388.76942 409.63213 269.6481 90.089862 869.15843 -388.76942 0 1763400 -388.77923 -388.77923 124.884 170.98453 166.82638 36.84109 -388.77923 0 1763500 -388.7796 -388.7796 -11.460176 -14.70092 -10.955778 -8.7238286 -388.7796 0 1763600 -388.77961 -388.77961 -0.38142265 -0.58042163 0.073669552 -0.63751588 -388.77961 0 1763700 -388.77961 -388.77961 0.1483065 0.0011572535 0.25839566 0.18536659 -388.77961 0 1763800 -388.77961 -388.77961 -0.007480213 -0.0084385278 -0.0075085227 -0.0064935884 -388.77961 0 1763880 -388.77961 -388.77961 -1.2771984e-05 -0.0022185475 0.00053753106 0.0016427005 -388.77961 0 Loop time of 0.419007 on 1 procs for 537 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 = -388.769417164 -388.779605619 -388.779605619 Force two-norm initial, final = 1.13729 3.36701e-06 Force max component initial, final = 1.03494 2.64367e-06 Final line search alpha, max atom move = 1 2.64367e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30154 | 0.30154 | 0.30154 | 0.0 | 71.97 Neigh | 0.04278 | 0.04278 | 0.04278 | 0.0 | 10.21 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 3.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.13 Other | | 0.05883 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 124 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 : 1763880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763880 -388.67809 -388.67809 478.33024 392.21255 148.29792 894.48026 -388.67809 0 1763900 -388.68877 -388.68877 -543.31865 -417.19738 -478.42183 -734.33674 -388.68877 0 1764000 -388.69132 -388.69132 -1.6509261 -5.9768727 -0.27684925 1.3009436 -388.69132 0 1764100 -388.6914 -388.6914 -2.6182524 -1.6881079 -4.1463552 -2.0202941 -388.6914 0 1764200 -388.69141 -388.69141 0.87006967 1.4240962 0.20235261 0.9837602 -388.69141 0 1764300 -388.69141 -388.69141 -1.2382576 -2.4457174 -0.77447802 -0.49457735 -388.69141 0 1764400 -388.69141 -388.69141 -0.12977173 0.085194448 -0.29441849 -0.18009115 -388.69141 0 1764500 -388.69141 -388.69141 -0.064806257 -0.043934828 -0.12668997 -0.023793977 -388.69141 0 1764600 -388.69141 -388.69141 0.0034563077 -0.11424665 -0.37488482 0.4995004 -388.69141 0 1764700 -388.69141 -388.69141 -0.00071217771 -0.0015816767 0.0017734838 -0.0023283402 -388.69141 0 1764736 -388.69141 -388.69141 -0.00092982974 -0.0010031829 -0.00085021333 -0.00093609293 -388.69141 0 Loop time of 1.19071 on 1 procs for 856 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 = -388.678093938 -388.691407047 -388.691407047 Force two-norm initial, final = 1.22189 2.19267e-06 Force max component initial, final = 1.06581 1.19655e-06 Final line search alpha, max atom move = 1 1.19655e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96206 | 0.96206 | 0.96206 | 0.0 | 80.80 Neigh | 0.070867 | 0.070867 | 0.070867 | 0.0 | 5.95 Comm | 0.049222 | 0.049222 | 0.049222 | 0.0 | 4.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.07 Other | | 0.1075 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764736 -388.61531 -388.61531 462.45005 433.12742 207.74611 746.47662 -388.61531 0 1764800 -388.63065 -388.63065 56.494169 58.87066 56.939077 53.67277 -388.63065 0 1764900 -388.63258 -388.63258 -2.5970829 -3.1628927 -2.0352205 -2.5931355 -388.63258 0 1765000 -388.63326 -388.63326 4.9216606 -3.3700007 7.1916649 10.943318 -388.63326 0 1765100 -388.63327 -388.63327 8.7810132 3.309184 3.8287402 19.205115 -388.63327 0 1765200 -388.63327 -388.63327 -0.43827052 -0.37327929 -0.31790722 -0.62362504 -388.63327 0 1765300 -388.63327 -388.63327 -0.39939876 -0.078213727 -0.44539262 -0.67458992 -388.63327 0 1765400 -388.63327 -388.63327 -0.17688777 -0.29946821 -0.17778971 -0.053405372 -388.63327 0 1765500 -388.63327 -388.63327 0.48274723 0.404321 0.41039901 0.63352169 -388.63327 0 1765600 -388.63327 -388.63327 0.099937624 0.073044648 0.12037803 0.1063902 -388.63327 0 1765700 -388.63327 -388.63327 0.10187525 0.097018956 0.13631831 0.072288494 -388.63327 0 1765800 -388.63327 -388.63327 -0.0031719404 -0.018194231 2.9441174e-06 0.0086754661 -388.63327 0 1765900 -388.63327 -388.63327 -0.0051565031 -0.0050749057 -0.0060808869 -0.0043137167 -388.63327 0 1766000 -388.63327 -388.63327 -0.00027876147 -0.00025732071 -0.00025799038 -0.00032097332 -388.63327 0 1766100 -388.63327 -388.63327 -1.9626887e-05 -2.249858e-05 -1.2409162e-05 -2.3972919e-05 -388.63327 0 1766200 -388.63327 -388.63327 -9.2006368e-09 -2.0135122e-07 1.0038952e-07 7.3359783e-08 -388.63327 0 1766258 -388.63327 -388.63327 2.7817497e-09 3.9481789e-09 -3.7672903e-09 8.1643604e-09 -388.63327 0 Loop time of 1.17854 on 1 procs for 1522 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 = -388.615313219 -388.633271691 -388.633271691 Force two-norm initial, final = 1.0955 3.94179e-11 Force max component initial, final = 0.890362 9.76158e-12 Final line search alpha, max atom move = 1 9.76158e-12 Iterations, force evaluations = 1522 3044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92017 | 0.92017 | 0.92017 | 0.0 | 78.08 Neigh | 0.10393 | 0.10393 | 0.10393 | 0.0 | 8.82 Comm | 0.036309 | 0.036309 | 0.036309 | 0.0 | 3.08 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.017126 | 0.017126 | 0.017126 | 0.0 | 1.45 Other | | 0.1008 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 215 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766258 -388.59982 -388.59982 357.55529 395.116 215.18426 462.3656 -388.59982 0 1766300 -388.61275 -388.61275 204.59075 165.52033 253.58383 194.66808 -388.61275 0 1766400 -388.61512 -388.61512 2.386861 3.6263868 3.2384474 0.2957489 -388.61512 0 1766500 -388.61552 -388.61552 -1.1634882 -1.1027975 -0.98624207 -1.401425 -388.61552 0 1766600 -388.61552 -388.61552 -0.02492176 -0.12146205 0.013231009 0.033465766 -388.61552 0 1766700 -388.61553 -388.61553 0.042155825 0.055824318 -0.0018774493 0.072520605 -388.61553 0 1766800 -388.61553 -388.61553 0.14383717 0.075532354 0.18033168 0.17564746 -388.61553 0 1766900 -388.61553 -388.61553 0.017983869 0.015945743 -0.026872061 0.064877925 -388.61553 0 1767000 -388.61553 -388.61553 -0.00073171855 -0.0078596711 0.02239131 -0.016726794 -388.61553 0 1767030 -388.61553 -388.61553 0.0016455514 0.0014520199 0.0017217794 0.001762855 -388.61553 0 Loop time of 0.547482 on 1 procs for 772 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 = -388.599816578 -388.615526817 -388.615526817 Force two-norm initial, final = 0.798629 5.26128e-06 Force max component initial, final = 0.552709 2.10739e-06 Final line search alpha, max atom move = 1 2.10739e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41951 | 0.41951 | 0.41951 | 0.0 | 76.62 Neigh | 0.053704 | 0.053704 | 0.053704 | 0.0 | 9.81 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 3.71 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.14 Other | | 0.05308 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767030 -388.61342 -388.61342 457.26004 508.59328 122.08074 741.10609 -388.61342 0 1767100 -388.62904 -388.62904 -91.404285 -172.45543 -10.628793 -91.128632 -388.62904 0 1767200 -388.63147 -388.63147 -6.3509523 -10.078195 -3.4500662 -5.5245961 -388.63147 0 1767300 -388.6315 -388.6315 -3.6049892 -2.925525 -1.3475422 -6.5419004 -388.6315 0 1767400 -388.63151 -388.63151 2.197504 -0.072808068 2.4588404 4.2064797 -388.63151 0 1767500 -388.63152 -388.63152 -2.4855195 -2.7140004 -3.3892233 -1.3533349 -388.63152 0 1767600 -388.63152 -388.63152 0.34490812 0.27650709 0.41180704 0.34641023 -388.63152 0 1767700 -388.63152 -388.63152 0.076527631 0.070769847 0.086335493 0.072477552 -388.63152 0 1767747 -388.63152 -388.63152 -0.0001036087 0.00011741616 -0.00013263148 -0.00029561079 -388.63152 0 Loop time of 0.617533 on 1 procs for 717 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 = -388.613421995 -388.631518174 -388.631518174 Force two-norm initial, final = 1.1023 3.2706e-06 Force max component initial, final = 0.887468 6.20098e-07 Final line search alpha, max atom move = 1 6.20098e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47862 | 0.47862 | 0.47862 | 0.0 | 77.50 Neigh | 0.067362 | 0.067362 | 0.067362 | 0.0 | 10.91 Comm | 0.018621 | 0.018621 | 0.018621 | 0.0 | 3.02 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.05207 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1767747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767747 -388.65506 -388.65506 232.98484 277.29759 76.853946 344.803 -388.65506 0 1767800 -388.65712 -388.65712 24.134662 33.241927 38.501332 0.66072714 -388.65712 0 1767900 -388.65732 -388.65732 -3.1363213 -4.8146913 -2.2249111 -2.3693616 -388.65732 0 1768000 -388.65732 -388.65732 0.040805552 0.037249435 -0.017905314 0.10307254 -388.65732 0 1768100 -388.65732 -388.65732 0.069622386 0.036389444 0.080850827 0.091626887 -388.65732 0 1768200 -388.65732 -388.65732 -0.00046355077 0.00012469075 -0.00075970674 -0.00075563633 -388.65732 0 1768300 -388.65732 -388.65732 -1.1533949e-05 -1.1797877e-05 -1.0810263e-05 -1.1993708e-05 -388.65732 0 1768400 -388.65732 -388.65732 -3.6191096e-07 -8.05536e-07 -3.262224e-07 4.602551e-08 -388.65732 0 1768500 -388.65732 -388.65732 -5.8952494e-08 -5.2771345e-08 -7.3834985e-08 -5.0251152e-08 -388.65732 0 1768565 -388.65732 -388.65732 6.5314311e-08 9.4129781e-08 4.322253e-08 5.8590621e-08 -388.65732 0 Loop time of 0.868334 on 1 procs for 818 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 = -388.655062194 -388.657321582 -388.657321582 Force two-norm initial, final = 0.547119 1.46194e-10 Force max component initial, final = 0.413738 1.12989e-10 Final line search alpha, max atom move = 1 1.12989e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72712 | 0.72712 | 0.72712 | 0.0 | 83.74 Neigh | 0.035762 | 0.035762 | 0.035762 | 0.0 | 4.12 Comm | 0.035403 | 0.035403 | 0.035403 | 0.0 | 4.08 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.06915 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 108 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 : 1768565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768565 -388.67442 -388.67442 157.17824 184.0537 55.374624 232.1064 -388.67442 0 1768600 -388.67518 -388.67518 -36.269132 -27.052441 -49.095765 -32.659189 -388.67518 0 1768700 -388.67532 -388.67532 1.1918629 1.2843627 1.2497818 1.0414442 -388.67532 0 1768800 -388.67533 -388.67533 0.041447315 0.019113935 0.053603036 0.051624975 -388.67533 0 1768900 -388.67533 -388.67533 0.021964952 0.044620654 0.045188418 -0.023914217 -388.67533 0 1769000 -388.67533 -388.67533 0.00046250789 -0.00096788546 0.0013004408 0.0010549683 -388.67533 0 1769100 -388.67533 -388.67533 1.9869558e-07 2.6030496e-07 1.6281749e-06 -1.2923931e-06 -388.67533 0 1769200 -388.67533 -388.67533 -6.3110151e-07 -3.613281e-07 -9.9903957e-07 -5.3293685e-07 -388.67533 0 1769300 -388.67533 -388.67533 -4.966345e-09 2.8139114e-09 -3.2937159e-10 -1.7383575e-08 -388.67533 0 1769368 -388.67533 -388.67533 -1.5209598e-08 -2.457069e-08 -9.0131688e-09 -1.2044936e-08 -388.67533 0 Loop time of 0.835164 on 1 procs for 803 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 = -388.674423348 -388.675328341 -388.675328341 Force two-norm initial, final = 0.367134 3.52143e-11 Force max component initial, final = 0.278669 2.95061e-11 Final line search alpha, max atom move = 1 2.95061e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65124 | 0.65124 | 0.65124 | 0.0 | 77.98 Neigh | 0.035603 | 0.035603 | 0.035603 | 0.0 | 4.26 Comm | 0.034226 | 0.034226 | 0.034226 | 0.0 | 4.10 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.11 Other | | 0.113 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1769368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769368 -388.68149 -388.68149 56.476883 66.456569 20.051061 82.923019 -388.68149 0 1769400 -388.68158 -388.68158 -3.8467719 2.1098251 -9.995823 -3.6543177 -388.68158 0 1769500 -388.6816 -388.6816 1.1054145 0.78317195 1.5516067 0.98146481 -388.6816 0 1769600 -388.6816 -388.6816 -0.0081269952 -0.077288925 0.038798963 0.014108976 -388.6816 0 1769700 -388.6816 -388.6816 0.00021366588 0.00024355101 0.0001438997 0.00025354695 -388.6816 0 1769800 -388.6816 -388.6816 5.3093144e-08 -1.1606999e-08 -5.5909532e-08 2.2679596e-07 -388.6816 0 1769900 -388.6816 -388.6816 1.1649586e-08 8.8275602e-09 5.8205457e-08 -3.2084258e-08 -388.6816 0 1770000 -388.6816 -388.6816 6.3320493e-09 7.3746894e-09 8.0926712e-09 3.5287873e-09 -388.6816 0 1770004 -388.6816 -388.6816 1.2439295e-09 4.1954921e-09 2.6875633e-10 -7.3245979e-10 -388.6816 0 Loop time of 0.656145 on 1 procs for 636 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 = -388.681485176 -388.681595921 -388.681595921 Force two-norm initial, final = 0.131742 6.49481e-12 Force max component initial, final = 0.0995933 5.03929e-12 Final line search alpha, max atom move = 1 5.03929e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50615 | 0.50615 | 0.50615 | 0.0 | 77.14 Neigh | 0.0055013 | 0.0055013 | 0.0055013 | 0.0 | 0.84 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 3.88 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.1181 | | | 18.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1770004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770004 -388.6748 -388.6748 -59.976146 -70.93948 -21.306539 -87.682418 -388.6748 0 1770100 -388.67492 -388.67492 -0.73048958 -0.54377542 -0.84957582 -0.7981175 -388.67492 0 1770200 -388.67492 -388.67492 0.0060911013 0.061929876 0.002997344 -0.046653916 -388.67492 0 1770300 -388.67492 -388.67492 0.01306372 0.014784152 -0.0034661347 0.027873141 -388.67492 0 1770400 -388.67492 -388.67492 -0.00012278932 -9.8564256e-05 -0.00012128488 -0.00014851883 -388.67492 0 1770481 -388.67492 -388.67492 -1.8888247e-07 -1.3306664e-07 -1.8214997e-07 -2.5143079e-07 -388.67492 0 Loop time of 0.430873 on 1 procs for 477 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 = -388.674798419 -388.67492252 -388.67492252 Force two-norm initial, final = 0.139819 2.66626e-09 Force max component initial, final = 0.105322 7.18686e-10 Final line search alpha, max atom move = 1 7.18686e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34725 | 0.34725 | 0.34725 | 0.0 | 80.59 Neigh | 0.037391 | 0.037391 | 0.037391 | 0.0 | 8.68 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 2.55 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.11 Other | | 0.03468 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1770481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770481 -388.65575 -388.65575 -149.47755 -178.25774 -53.210069 -216.96485 -388.65575 0 1770500 -388.65641 -388.65641 -89.933397 -95.636788 -63.358188 -110.80521 -388.65641 0 1770600 -388.65659 -388.65659 -8.5743 -0.75696165 -17.052646 -7.9132922 -388.65659 0 1770700 -388.6566 -388.6566 -0.1179426 -0.065917881 -0.20009134 -0.087818574 -388.6566 0 1770800 -388.6566 -388.6566 -0.00055036568 0.067136449 -0.01641539 -0.052372156 -388.6566 0 1770900 -388.6566 -388.6566 -3.6872885e-05 -9.3881085e-05 0.00016560087 -0.00018233844 -388.6566 0 1770982 -388.6566 -388.6566 1.2702862e-06 -6.4212713e-05 -6.86731e-05 0.00013669667 -388.6566 0 Loop time of 0.346744 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 = -388.65574631 -388.656596845 -388.656596845 Force two-norm initial, final = 0.348044 1.99835e-07 Force max component initial, final = 0.26058 1.6416e-07 Final line search alpha, max atom move = 1 1.6416e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2797 | 0.2797 | 0.2797 | 0.0 | 80.66 Neigh | 0.015935 | 0.015935 | 0.015935 | 0.0 | 4.60 Comm | 0.012347 | 0.012347 | 0.012347 | 0.0 | 3.56 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.15 Other | | 0.03816 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1770982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770982 -388.62873 -388.62873 -201.65003 -236.44016 -72.493519 -296.01643 -388.62873 0 1771000 -388.63003 -388.63003 85.823051 105.91629 68.431432 83.121432 -388.63003 0 1771100 -388.63066 -388.63066 -5.5827883 -11.051232 -17.388074 11.690941 -388.63066 0 1771200 -388.63067 -388.63067 0.67663511 1.7521528 1.3272993 -1.0495468 -388.63067 0 1771300 -388.63067 -388.63067 0.39072255 0.67441863 1.0890996 -0.59135058 -388.63067 0 1771400 -388.63067 -388.63067 0.030192323 -0.04482251 0.022140193 0.11325929 -388.63067 0 1771500 -388.63067 -388.63067 0.1692321 0.12221027 0.20307597 0.18241006 -388.63067 0 1771600 -388.63067 -388.63067 0.0091596314 0.011021325 0.0076770649 0.0087805042 -388.63067 0 1771700 -388.63067 -388.63067 -0.0006532262 -0.057973457 0.038199827 0.017813951 -388.63067 0 1771800 -388.63067 -388.63067 0.00073541229 0.00040846307 0.00091707301 0.00088070081 -388.63067 0 1771853 -388.63067 -388.63067 -1.1521933e-06 -8.9636547e-07 -2.4891699e-06 -7.1044447e-08 -388.63067 0 Loop time of 0.694926 on 1 procs for 871 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 = -388.628731583 -388.630669109 -388.630669109 Force two-norm initial, final = 0.469849 1.16039e-08 Force max component initial, final = 0.355395 2.98643e-09 Final line search alpha, max atom move = 1 2.98643e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57147 | 0.57147 | 0.57147 | 0.0 | 82.23 Neigh | 0.019645 | 0.019645 | 0.019645 | 0.0 | 2.83 Comm | 0.036608 | 0.036608 | 0.036608 | 0.0 | 5.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.13 Other | | 0.0661 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1771853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771853 -388.60419 -388.60419 -360.90972 -526.86897 -81.028101 -474.83209 -388.60419 0 1771900 -388.60974 -388.60974 -5.8440109 -13.534304 15.672593 -19.670322 -388.60974 0 1772000 -388.61036 -388.61036 -3.1045596 -0.84761926 -1.836116 -6.6299434 -388.61036 0 1772100 -388.61036 -388.61036 -0.031740932 0.055505186 -0.02965109 -0.12107689 -388.61036 0 1772200 -388.61036 -388.61036 -0.67857946 -0.62033118 -0.75656646 -0.65884074 -388.61036 0 1772290 -388.61036 -388.61036 0.054669166 0.067621105 0.0561456 0.040240793 -388.61036 0 Loop time of 0.347574 on 1 procs for 437 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 = -388.604189703 -388.610360851 -388.610360851 Force two-norm initial, final = 0.866581 0.000141041 Force max component initial, final = 0.632176 8.10945e-05 Final line search alpha, max atom move = 1 8.10945e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28789 | 0.28789 | 0.28789 | 0.0 | 82.83 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 4.87 Comm | 0.010805 | 0.010805 | 0.010805 | 0.0 | 3.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Other | | 0.03147 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772290 -388.59632 -388.59632 -380.7526 -417.29241 -163.06782 -561.89756 -388.59632 0 1772300 -388.60224 -388.60224 -171.37048 97.331293 285.10777 -896.55052 -388.60224 0 1772400 -388.63581 -388.63581 -99.486577 -102.58287 -65.122421 -130.75444 -388.63581 0 1772500 -388.63763 -388.63763 1.4194248 -3.1537648 -5.8530019 13.265041 -388.63763 0 1772600 -388.63775 -388.63775 -3.1099271 -2.5825868 -1.7207931 -5.0264014 -388.63775 0 1772700 -388.63776 -388.63776 -1.7217903 -1.6607576 -0.65288965 -2.8517236 -388.63776 0 1772800 -388.63777 -388.63777 -1.351342 6.6332073 -5.8442178 -4.8430154 -388.63777 0 1772900 -388.63777 -388.63777 0.052232698 0.74349668 -0.16413477 -0.42266382 -388.63777 0 1773000 -388.63777 -388.63777 -0.063063516 -0.077681764 -0.044947885 -0.0665609 -388.63777 0 1773100 -388.63777 -388.63777 -0.0014831521 7.882799e-05 -0.0076794043 0.0031511199 -388.63777 0 1773200 -388.63777 -388.63777 -0.00028684932 -0.00038017876 0.00053686488 -0.0010172341 -388.63777 0 1773300 -388.63777 -388.63777 -2.0057058e-05 -2.0181719e-05 -3.5008532e-05 -4.9809234e-06 -388.63777 0 1773396 -388.63777 -388.63777 4.6692456e-06 -7.6634337e-06 1.6822007e-05 4.849163e-06 -388.63777 0 Loop time of 0.76665 on 1 procs for 1106 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 = -388.596321677 -388.637770097 -388.637770097 Force two-norm initial, final = 0.875381 2.33029e-08 Force max component initial, final = 0.673465 2.00926e-08 Final line search alpha, max atom move = 1 2.00926e-08 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59517 | 0.59517 | 0.59517 | 0.0 | 77.63 Neigh | 0.064281 | 0.064281 | 0.064281 | 0.0 | 8.38 Comm | 0.028231 | 0.028231 | 0.028231 | 0.0 | 3.68 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.14 Other | | 0.07771 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773396 -388.68336 -388.68336 -488.82249 -411.91173 -240.39677 -814.15896 -388.68336 0 1773400 -388.6878 -388.6878 -854.22642 -923.47888 -1613.6663 -25.534036 -388.6878 0 1773500 -388.69791 -388.69791 -22.771244 -32.208426 -15.945119 -20.160187 -388.69791 0 1773600 -388.69837 -388.69837 -3.1621611 -8.1413365 1.5857681 -2.930915 -388.69837 0 1773700 -388.69837 -388.69837 -1.9159109 -2.3077433 -2.8719676 -0.56802188 -388.69837 0 1773800 -388.69837 -388.69837 0.018057126 0.022570834 -0.13593473 0.16753527 -388.69837 0 1773900 -388.69837 -388.69837 0.0034727724 0.1240643 -0.035934128 -0.077711853 -388.69837 0 1774000 -388.69837 -388.69837 -0.024385428 -0.013947375 -0.062586655 0.0033777466 -388.69837 0 1774100 -388.69837 -388.69837 0.0050699052 0.022461672 -0.0015495995 -0.0057023569 -388.69837 0 1774153 -388.69837 -388.69837 1.9993955e-05 1.0625019e-05 9.019994e-05 -4.0843095e-05 -388.69837 0 Loop time of 0.652731 on 1 procs for 757 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 = -388.683362616 -388.698371887 -388.698371887 Force two-norm initial, final = 1.15435 1.02195e-06 Force max component initial, final = 0.97253 2.46672e-07 Final line search alpha, max atom move = 1 2.46672e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49824 | 0.49824 | 0.49824 | 0.0 | 76.33 Neigh | 0.064844 | 0.064844 | 0.064844 | 0.0 | 9.93 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 3.15 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.12 Other | | 0.06814 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 127 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 : 1774153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774153 -388.77317 -388.77317 -400.76732 -355.72963 -180.62197 -665.95034 -388.77317 0 1774200 -388.78411 -388.78411 24.209326 40.071009 5.7432771 26.813693 -388.78411 0 1774300 -388.78542 -388.78542 1.0913006 -0.62616479 15.447785 -11.547718 -388.78542 0 1774400 -388.78547 -388.78547 -1.3403047 0.28870006 -1.1406597 -3.1689544 -388.78547 0 1774500 -388.78547 -388.78547 -0.051473536 -0.12344635 -0.0627629 0.031788642 -388.78547 0 1774600 -388.78547 -388.78547 -0.0050874637 -0.00090554314 0.125247 -0.13960385 -388.78547 0 1774700 -388.78547 -388.78547 -0.21108655 -0.24843044 -0.16999178 -0.21483745 -388.78547 0 1774800 -388.78547 -388.78547 -0.0027680254 -0.065696222 0.0031967549 0.054195391 -388.78547 0 1774900 -388.78547 -388.78547 0.23840511 0.26003862 0.25125251 0.20392421 -388.78547 0 1775000 -388.78547 -388.78547 0.00043376295 0.00045700695 0.00044234983 0.00040193205 -388.78547 0 1775100 -388.78547 -388.78547 9.3653797e-05 8.6518124e-05 9.123023e-05 0.00010321304 -388.78547 0 1775200 -388.78547 -388.78547 4.887372e-07 5.1128937e-07 4.8555836e-07 4.6936387e-07 -388.78547 0 1775300 -388.78547 -388.78547 6.1442937e-08 5.2568728e-08 6.9103229e-08 6.2656853e-08 -388.78547 0 1775332 -388.78547 -388.78547 7.30345e-09 -9.294482e-09 1.90465e-08 1.2158332e-08 -388.78547 0 Loop time of 1.04193 on 1 procs for 1179 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 = -388.773165411 -388.78546974 -388.78546974 Force two-norm initial, final = 0.961252 3.11039e-11 Force max component initial, final = 0.794474 2.26984e-11 Final line search alpha, max atom move = 1 2.26984e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82984 | 0.82984 | 0.82984 | 0.0 | 79.65 Neigh | 0.066227 | 0.066227 | 0.066227 | 0.0 | 6.36 Comm | 0.042172 | 0.042172 | 0.042172 | 0.0 | 4.05 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.12 Other | | 0.1022 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 125 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 : 1775332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775332 -388.87907 -388.87907 -291.06121 -202.80063 -116.41451 -553.9685 -388.87907 0 1775400 -388.8889 -388.8889 48.823825 58.406152 54.357084 33.70824 -388.8889 0 1775500 -388.88936 -388.88936 20.902215 32.792292 20.648516 9.265839 -388.88936 0 1775600 -388.88943 -388.88943 0.41108476 2.2867381 1.5384387 -2.5919225 -388.88943 0 1775700 -388.88944 -388.88944 4.6182571 2.2685859 2.7867386 8.7994467 -388.88944 0 1775800 -388.88944 -388.88944 0.00015452377 0.048938144 0.024630423 -0.073104996 -388.88944 0 1775900 -388.88944 -388.88944 -0.058468785 -0.088399252 -0.057654332 -0.029352772 -388.88944 0 1776000 -388.88944 -388.88944 -0.0035469359 -0.0038144559 -0.0027574195 -0.0040689324 -388.88944 0 1776100 -388.88944 -388.88944 -9.7394677e-07 -1.013791e-06 -1.0024203e-06 -9.05629e-07 -388.88944 0 1776186 -388.88944 -388.88944 -7.5789429e-09 8.6920882e-09 -7.4039378e-09 -2.4024979e-08 -388.88944 0 Loop time of 0.863863 on 1 procs for 854 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.879067742 -388.889436446 -388.889436446 Force two-norm initial, final = 0.761377 1.58329e-10 Force max component initial, final = 0.660213 3.38427e-11 Final line search alpha, max atom move = 1 3.38427e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66748 | 0.66748 | 0.66748 | 0.0 | 77.27 Neigh | 0.072389 | 0.072389 | 0.072389 | 0.0 | 8.38 Comm | 0.023862 | 0.023862 | 0.023862 | 0.0 | 2.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.09917 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776186 -388.99816 -388.99816 -377.97388 -205.6615 -91.735839 -836.52431 -388.99816 0 1776200 -389.00757 -389.00757 -37.089423 -71.906376 -21.201609 -18.160285 -389.00757 0 1776300 -389.01112 -389.01112 12.316731 7.6204157 10.542634 18.787143 -389.01112 0 1776400 -389.01133 -389.01133 -5.0402925 -0.2979542 -13.369196 -1.4537272 -389.01133 0 1776500 -389.01133 -389.01133 0.43461943 1.0430212 -0.46597016 0.72680729 -389.01133 0 1776600 -389.01133 -389.01133 0.59886139 -0.3442339 1.0487509 1.0920672 -389.01133 0 1776700 -389.01133 -389.01133 0.57345582 1.2451545 -0.52375554 0.99896854 -389.01133 0 1776800 -389.01133 -389.01133 -0.019454947 -0.26663588 0.18415146 0.024119579 -389.01133 0 1776900 -389.01133 -389.01133 -0.072801308 -0.06386315 -0.079562067 -0.074978709 -389.01133 0 1777000 -389.01133 -389.01133 0.012292374 0.011613149 0.034224452 -0.0089604799 -389.01133 0 1777045 -389.01133 -389.01133 -0.0083098438 -0.012720139 -0.005822238 -0.0063871541 -389.01133 0 Loop time of 0.837147 on 1 procs for 859 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 = -388.998164942 -389.011333931 -389.011333931 Force two-norm initial, final = 1.07219 1.85575e-05 Force max component initial, final = 0.996035 1.51284e-05 Final line search alpha, max atom move = 1 1.51284e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63161 | 0.63161 | 0.63161 | 0.0 | 75.45 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 12.02 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 2.64 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.08175 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 151 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777045 -389.13573 -389.13573 -424.75625 -292.12882 -158.92416 -823.21579 -389.13573 0 1777100 -389.14652 -389.14652 99.843788 127.99923 119.36257 52.169561 -389.14652 0 1777200 -389.1472 -389.1472 -4.5609783 -5.8388604 -6.721172 -1.1229026 -389.1472 0 1777300 -389.14721 -389.14721 -1.0237859 -0.33970638 -1.7405098 -0.99114153 -389.14721 0 1777400 -389.14721 -389.14721 0.011970623 -0.10145022 0.15747113 -0.020109042 -389.14721 0 1777500 -389.14721 -389.14721 -0.2820738 -0.15443132 -0.50840213 -0.18338797 -389.14721 0 1777600 -389.14721 -389.14721 -0.038457982 0.0045804006 -0.037598638 -0.082355709 -389.14721 0 1777700 -389.14721 -389.14721 -0.046469409 -0.051892593 -0.029403335 -0.0581123 -389.14721 0 1777800 -389.14721 -389.14721 -0.0007985535 -0.015413476 0.0091628658 0.0038549496 -389.14721 0 1777900 -389.14721 -389.14721 -2.573724e-05 0.00013124585 -8.8746116e-05 -0.00011971145 -389.14721 0 1778000 -389.14721 -389.14721 -2.5899173e-05 -2.8944542e-06 -3.1093714e-05 -4.3709352e-05 -389.14721 0 1778017 -389.14721 -389.14721 1.7651942e-06 1.5826524e-06 1.840766e-06 1.8721642e-06 -389.14721 0 Loop time of 1.34801 on 1 procs for 972 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 = -389.135730827 -389.147206343 -389.147206343 Force two-norm initial, final = 1.10366 3.96924e-09 Force max component initial, final = 0.979261 2.2272e-09 Final line search alpha, max atom move = 1 2.2272e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 80.28 Neigh | 0.099898 | 0.099898 | 0.099898 | 0.0 | 7.41 Comm | 0.031967 | 0.031967 | 0.031967 | 0.0 | 2.37 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.07 Other | | 0.1328 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 158 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778017 -389.27708 -389.27708 -281.66826 -100.66036 -74.488644 -669.85579 -389.27708 0 1778100 -389.2849 -389.2849 -4.5778627 -12.518091 2.5153411 -3.7308386 -389.2849 0 1778200 -389.28499 -389.28499 2.0870253 1.458892 3.6686835 1.1335006 -389.28499 0 1778300 -389.285 -389.285 -0.36754334 -0.36834392 -0.32915946 -0.40512666 -389.285 0 1778400 -389.285 -389.285 -0.086233033 -0.1197893 -0.014663228 -0.12424657 -389.285 0 1778500 -389.285 -389.285 0.0050866731 -0.059624173 0.066159532 0.0087246606 -389.285 0 1778600 -389.285 -389.285 -0.0071979811 0.0035749729 -0.025079234 -8.9682248e-05 -389.285 0 1778661 -389.285 -389.285 0.014953028 0.03894469 -0.0040327988 0.0099471934 -389.285 0 Loop time of 0.513428 on 1 procs for 644 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 = -389.277083407 -389.284995901 -389.284995901 Force two-norm initial, final = 0.860505 7.02031e-05 Force max component initial, final = 0.79619 4.62558e-05 Final line search alpha, max atom move = 1 4.62558e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40999 | 0.40999 | 0.40999 | 0.0 | 79.85 Neigh | 0.035198 | 0.035198 | 0.035198 | 0.0 | 6.86 Comm | 0.016419 | 0.016419 | 0.016419 | 0.0 | 3.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.14 Other | | 0.05099 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1778661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778661 -389.40634 -389.40634 -166.8221 45.263772 -13.122903 -532.60716 -389.40634 0 1778700 -389.41155 -389.41155 11.877689 40.686183 -19.778929 14.725814 -389.41155 0 1778800 -389.41182 -389.41182 0.83320323 1.6206372 0.83303114 0.045941327 -389.41182 0 1778900 -389.41182 -389.41182 -0.17120073 0.21185993 -0.3082056 -0.41725652 -389.41182 0 1779000 -389.41182 -389.41182 0.029710702 -0.00099564182 -0.030769374 0.12089712 -389.41182 0 1779100 -389.41182 -389.41182 0.73337599 0.88482689 0.48798521 0.82731585 -389.41182 0 1779200 -389.41182 -389.41182 0.02477258 -0.037518629 0.021861945 0.089974425 -389.41182 0 1779300 -389.41182 -389.41182 0.0029604387 0.0037627651 0.0020953297 0.0030232213 -389.41182 0 1779400 -389.41182 -389.41182 -0.00034748711 -0.00061143495 -0.00016722793 -0.00026379846 -389.41182 0 1779500 -389.41182 -389.41182 -4.7547539e-08 -3.3515848e-07 -1.6638718e-07 3.5890305e-07 -389.41182 0 1779569 -389.41182 -389.41182 9.9850893e-09 2.7744758e-08 -2.3311999e-08 2.552251e-08 -389.41182 0 Loop time of 0.739925 on 1 procs for 908 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 = -389.406343857 -389.411824926 -389.411824926 Force two-norm initial, final = 0.6814 5.293e-11 Force max component initial, final = 0.632734 3.29393e-11 Final line search alpha, max atom move = 1 3.29393e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61864 | 0.61864 | 0.61864 | 0.0 | 83.61 Neigh | 0.026563 | 0.026563 | 0.026563 | 0.0 | 3.59 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 3.10 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.13 Other | | 0.07064 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1779569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779569 -389.51382 -389.51382 -105.0108 99.087928 14.512746 -428.63309 -389.51382 0 1779600 -389.51692 -389.51692 -5.1447561 -5.0785838 -2.2656055 -8.090079 -389.51692 0 1779700 -389.51706 -389.51706 4.3739524 1.3696338 7.4491765 4.3030468 -389.51706 0 1779800 -389.51706 -389.51706 0.48996456 0.31314005 -0.64876398 1.8055176 -389.51706 0 1779900 -389.51706 -389.51706 1.2363197 0.61713066 2.3510464 0.74078215 -389.51706 0 1780000 -389.51706 -389.51706 0.58628563 0.66529269 1.3639769 -0.27041267 -389.51706 0 1780100 -389.51706 -389.51706 0.41600041 0.47183862 0.13024293 0.64591967 -389.51706 0 1780200 -389.51706 -389.51706 0.5525339 0.17839211 0.63729625 0.84191333 -389.51706 0 1780300 -389.51706 -389.51706 -0.0056227743 0.0016459238 0.0021019022 -0.020616149 -389.51706 0 1780400 -389.51706 -389.51706 -0.0016148001 0.0030047317 -0.0062782884 -0.0015708435 -389.51706 0 1780500 -389.51706 -389.51706 -0.00013409267 -0.00049506488 -0.00095186135 0.0010446482 -389.51706 0 1780600 -389.51706 -389.51706 -1.5924168e-06 -1.5647805e-05 9.0070833e-06 1.8634715e-06 -389.51706 0 1780700 -389.51706 -389.51706 -8.8487237e-08 -1.3620694e-06 1.394514e-06 -2.9790632e-07 -389.51706 0 1780785 -389.51706 -389.51706 1.3028729e-09 2.0786038e-09 1.9825292e-10 1.6317619e-09 -389.51706 0 Loop time of 1.01148 on 1 procs for 1216 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 = -389.513821242 -389.517064575 -389.517064575 Force two-norm initial, final = 0.557975 9.15381e-12 Force max component initial, final = 0.509049 2.46735e-12 Final line search alpha, max atom move = 1 2.46735e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8413 | 0.8413 | 0.8413 | 0.0 | 83.18 Neigh | 0.029811 | 0.029811 | 0.029811 | 0.0 | 2.95 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 2.66 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.11 Other | | 0.1121 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780785 -389.59072 -389.59072 -115.08593 47.893185 28.267638 -421.41861 -389.59072 0 1780800 -389.59243 -389.59243 14.934031 10.949524 9.4426536 24.409916 -389.59243 0 1780900 -389.59279 -389.59279 9.9158816 5.059217 13.595235 11.093193 -389.59279 0 1781000 -389.5928 -389.5928 -0.95740757 -0.76446932 -1.9629565 -0.14479687 -389.5928 0 1781100 -389.5928 -389.5928 -0.24509131 -0.19852955 -0.20616248 -0.33058191 -389.5928 0 1781200 -389.5928 -389.5928 -0.058744539 -0.022717139 -0.17796053 0.024444052 -389.5928 0 1781300 -389.5928 -389.5928 -0.015635815 -0.0050932483 0.0098053455 -0.051619542 -389.5928 0 1781400 -389.5928 -389.5928 -0.035776337 -0.067969796 -0.032997791 -0.0063614242 -389.5928 0 1781500 -389.5928 -389.5928 -0.0091554022 0.0042359105 -0.019509631 -0.012192486 -389.5928 0 1781600 -389.5928 -389.5928 -2.5602432e-05 -5.2626096e-05 -0.00015165549 0.00012747428 -389.5928 0 1781700 -389.5928 -389.5928 1.6090404e-07 1.4344306e-05 1.8040349e-05 -3.1901943e-05 -389.5928 0 1781800 -389.5928 -389.5928 7.4442793e-08 3.4059674e-07 1.6761325e-07 -2.8488161e-07 -389.5928 0 1781900 -389.5928 -389.5928 5.5733541e-09 6.3371804e-09 4.5900824e-09 5.7927996e-09 -389.5928 0 1782000 -389.5928 -389.5928 2.513157e-09 2.3413686e-10 4.3055196e-09 2.9998144e-09 -389.5928 0 1782075 -389.5928 -389.5928 2.9318454e-09 -4.4983686e-10 4.0798823e-09 5.1654909e-09 -389.5928 0 Loop time of 0.940022 on 1 procs for 1290 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 = -389.590720672 -389.592798437 -389.592798437 Force two-norm initial, final = 0.522999 8.3503e-12 Force max component initial, final = 0.5004 6.1355e-12 Final line search alpha, max atom move = 1 6.1355e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76977 | 0.76977 | 0.76977 | 0.0 | 81.89 Neigh | 0.058657 | 0.058657 | 0.058657 | 0.0 | 6.24 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 2.88 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.12 Other | | 0.08312 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1782075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782075 -389.63631 -389.63631 -76.777065 -30.615435 39.148481 -238.86424 -389.63631 0 1782100 -389.63684 -389.63684 -18.188459 -46.66668 -30.89721 22.998514 -389.63684 0 1782200 -389.63691 -389.63691 1.476131 4.7189488 -3.4569601 3.1664043 -389.63691 0 1782300 -389.63691 -389.63691 0.052886406 -0.25877706 0.27026845 0.14716783 -389.63691 0 1782400 -389.63691 -389.63691 0.0032474617 -0.012521689 -0.0026445044 0.024908578 -389.63691 0 1782500 -389.63691 -389.63691 4.5648161e-05 -0.0002565648 0.00027697657 0.00011653271 -389.63691 0 1782533 -389.63691 -389.63691 -1.0491689e-05 6.3899877e-05 -9.1922742e-06 -8.6182669e-05 -389.63691 0 Loop time of 0.309293 on 1 procs for 458 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 = -389.636312256 -389.636909935 -389.636909935 Force two-norm initial, final = 0.297435 1.2855e-07 Force max component initial, final = 0.283586 1.02335e-07 Final line search alpha, max atom move = 1 1.02335e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25736 | 0.25736 | 0.25736 | 0.0 | 83.21 Neigh | 0.0083406 | 0.0083406 | 0.0083406 | 0.0 | 2.70 Comm | 0.010416 | 0.010416 | 0.010416 | 0.0 | 3.37 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.14 Other | | 0.03267 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1782533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782533 -389.65414 -389.65414 -22.274368 -50.871226 53.720846 -69.672724 -389.65414 0 1782600 -389.65418 -389.65418 -1.5490461 -1.6999709 -1.7495857 -1.1975815 -389.65418 0 1782700 -389.65418 -389.65418 0.045412954 -0.012891358 -0.043185073 0.19231529 -389.65418 0 1782800 -389.65418 -389.65418 0.0039410852 0.0059583635 0.0049243286 0.00094056363 -389.65418 0 1782900 -389.65418 -389.65418 8.098782e-05 6.1393266e-05 3.3479393e-05 0.0001480908 -389.65418 0 1783000 -389.65418 -389.65418 -4.4288615e-07 -7.5966405e-07 -1.0073598e-06 4.3836546e-07 -389.65418 0 1783100 -389.65418 -389.65418 3.3879377e-08 2.1268669e-08 8.5096385e-08 -4.7269242e-09 -389.65418 0 1783110 -389.65418 -389.65418 1.1743416e-08 1.8237411e-08 -2.4160183e-08 4.1153019e-08 -389.65418 0 Loop time of 0.414881 on 1 procs for 577 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 = -389.654136974 -389.654183099 -389.654183099 Force two-norm initial, final = 0.121806 6.33157e-11 Force max component initial, final = 0.0827085 4.8855e-11 Final line search alpha, max atom move = 1 4.8855e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35936 | 0.35936 | 0.35936 | 0.0 | 86.62 Neigh | 0.0049045 | 0.0049045 | 0.0049045 | 0.0 | 1.18 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 2.85 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.03816 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783110 -389.64941 -389.64941 7.1476218 -66.658723 68.031984 20.069604 -389.64941 0 1783200 -389.64943 -389.64943 -0.037235858 -0.034383378 -0.040583908 -0.036740288 -389.64943 0 1783300 -389.64943 -389.64943 -0.0019002445 -0.0018721863 -0.003422752 -0.00040579507 -389.64943 0 1783400 -389.64943 -389.64943 -5.7565164e-05 -0.0001155525 0.00011263266 -0.00016977565 -389.64943 0 1783500 -389.64943 -389.64943 -8.2781702e-07 -4.9046341e-07 -1.9704243e-07 -1.7959452e-06 -389.64943 0 1783600 -389.64943 -389.64943 -3.276459e-07 -3.9158533e-07 -2.7427555e-07 -3.1707683e-07 -389.64943 0 1783688 -389.64943 -389.64943 3.1981125e-09 3.8108534e-09 3.1521504e-09 2.6313338e-09 -389.64943 0 Loop time of 0.753802 on 1 procs for 578 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 = -389.649414384 -389.649425802 -389.649425802 Force two-norm initial, final = 0.115656 7.42679e-12 Force max component initial, final = 0.0807584 4.52424e-12 Final line search alpha, max atom move = 1 4.52424e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64314 | 0.64314 | 0.64314 | 0.0 | 85.32 Neigh | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 5.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.06895 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1783688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783688 -389.62914 -389.62914 16.784881 -93.302011 66.852884 76.803771 -389.62914 0 1783700 -389.62918 -389.62918 1.4248752 0.59037201 2.9888207 0.69543287 -389.62918 0 1783800 -389.62919 -389.62919 0.27046605 0.3502603 0.21780387 0.24333398 -389.62919 0 1783900 -389.62919 -389.62919 0.035102034 0.033218571 0.050449008 0.021638523 -389.62919 0 1784000 -389.62919 -389.62919 0.0037784954 0.0053354819 0.0049064919 0.0010935124 -389.62919 0 1784023 -389.62919 -389.62919 -0.00072129921 0.00040754761 -0.00011110098 -0.0024603443 -389.62919 0 Loop time of 0.251493 on 1 procs for 335 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629137004 -389.629191859 -389.629191859 Force two-norm initial, final = 0.164698 2.97226e-06 Force max component initial, final = 0.110757 2.92042e-06 Final line search alpha, max atom move = 1 2.92042e-06 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20813 | 0.20813 | 0.20813 | 0.0 | 82.76 Neigh | 0.0046022 | 0.0046022 | 0.0046022 | 0.0 | 1.83 Comm | 0.0087793 | 0.0087793 | 0.0087793 | 0.0 | 3.49 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.15 Other | | 0.02953 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1784023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784023 -389.60016 -389.60016 -1.5414387 -167.72108 51.554177 111.54259 -389.60016 0 1784100 -389.60027 -389.60027 2.0720191 1.5078446 2.6511541 2.0570587 -389.60027 0 1784200 -389.60027 -389.60027 -0.024413896 0.080795959 0.045354549 -0.1993922 -389.60027 0 1784300 -389.60027 -389.60027 -0.013011351 -0.015718584 -0.016599921 -0.0067155492 -389.60027 0 1784400 -389.60027 -389.60027 -0.017854562 -0.020805689 -0.01536694 -0.017391056 -389.60027 0 1784500 -389.60027 -389.60027 -4.732535e-05 -4.4866666e-05 -7.153399e-05 -2.5575395e-05 -389.60027 0 1784600 -389.60027 -389.60027 -2.8183177e-08 7.6601283e-07 1.5334569e-07 -1.0039081e-06 -389.60027 0 1784700 -389.60027 -389.60027 7.3037401e-08 1.104144e-07 -7.7360568e-08 1.8605837e-07 -389.60027 0 1784751 -389.60027 -389.60027 3.5378231e-09 2.8160427e-09 2.0511991e-09 5.7462276e-09 -389.60027 0 Loop time of 0.52888 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600163134 -389.600269566 -389.600269566 Force two-norm initial, final = 0.247621 1.44558e-11 Force max component initial, final = 0.199102 6.82032e-12 Final line search alpha, max atom move = 1 6.82032e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44463 | 0.44463 | 0.44463 | 0.0 | 84.07 Neigh | 0.002924 | 0.002924 | 0.002924 | 0.0 | 0.55 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 3.41 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.16 Other | | 0.06231 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1784751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784751 -389.60557 -389.60557 -8.3603458 0.60844055 1.9985325 -27.68801 -389.60557 0 1784800 -389.60558 -389.60558 -0.3756603 -0.36755044 -0.43536062 -0.32406984 -389.60558 0 1784900 -389.60558 -389.60558 0.000157805 0.0072636473 0.0020113262 -0.0088015585 -389.60558 0 1785000 -389.60558 -389.60558 -0.00084627985 -0.00087490293 -0.00081597057 -0.00084796607 -389.60558 0 1785100 -389.60558 -389.60558 -4.0443088e-07 1.8598887e-06 3.5615527e-06 -6.634734e-06 -389.60558 0 1785200 -389.60558 -389.60558 -2.7756573e-08 -8.9107272e-09 4.5194893e-09 -7.8878481e-08 -389.60558 0 1785300 -389.60558 -389.60558 -2.8967445e-08 -3.7030288e-08 -2.5242751e-08 -2.4629295e-08 -389.60558 0 1785313 -389.60558 -389.60558 -2.9763897e-09 -1.5951771e-09 -5.220806e-09 -2.1131859e-09 -389.60558 0 Loop time of 0.407211 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 = -389.605567785 -389.605577098 -389.605577098 Force two-norm initial, final = 0.0340857 9.43153e-12 Force max component initial, final = 0.0328687 6.19748e-12 Final line search alpha, max atom move = 1 6.19748e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34206 | 0.34206 | 0.34206 | 0.0 | 84.00 Neigh | 0.0026994 | 0.0026994 | 0.0026994 | 0.0 | 0.66 Comm | 0.013895 | 0.013895 | 0.013895 | 0.0 | 3.41 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.16 Other | | 0.04779 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1785313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785313 -389.574 -389.574 -42.213417 -236.59978 12.194745 97.764783 -389.574 0 1785400 -389.57409 -389.57409 -0.15636991 -0.27646377 0.0014863228 -0.19413229 -389.57409 0 1785500 -389.57409 -389.57409 0.010175257 0.046988051 -0.029452434 0.012990152 -389.57409 0 1785600 -389.57409 -389.57409 -0.017656799 0.023905125 -0.012494292 -0.064381229 -389.57409 0 1785700 -389.57409 -389.57409 -0.013545299 -0.013244152 -0.014819494 -0.012572251 -389.57409 0 1785800 -389.57409 -389.57409 1.3350308e-05 5.9897081e-05 6.0185501e-05 -8.0031658e-05 -389.57409 0 1785900 -389.57409 -389.57409 -2.0352159e-06 -6.2245231e-06 -7.9139833e-07 9.1027361e-07 -389.57409 0 1786000 -389.57409 -389.57409 6.4348987e-07 6.8136766e-07 6.8707111e-07 5.6203084e-07 -389.57409 0 1786100 -389.57409 -389.57409 1.7064422e-08 1.1515461e-07 -9.3424237e-08 2.9462892e-08 -389.57409 0 1786187 -389.57409 -389.57409 -3.5828637e-09 -4.4501208e-09 -3.5145342e-09 -2.7839359e-09 -389.57409 0 Loop time of 0.928262 on 1 procs for 874 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 = -389.573995382 -389.574086924 -389.574086924 Force two-norm initial, final = 0.304458 8.79183e-12 Force max component initial, final = 0.280866 5.28399e-12 Final line search alpha, max atom move = 1 5.28399e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7731 | 0.7731 | 0.7731 | 0.0 | 83.28 Neigh | 0.0076692 | 0.0076692 | 0.0076692 | 0.0 | 0.83 Comm | 0.036789 | 0.036789 | 0.036789 | 0.0 | 3.96 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.1096 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1786187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786187 -389.54143 -389.54143 -39.8907 -226.81375 -25.958602 133.10025 -389.54143 0 1786200 -389.54153 -389.54153 12.058074 13.418239 -2.4395884 25.195571 -389.54153 0 1786300 -389.54156 -389.54156 -1.2056455 0.1049732 -1.5658286 -2.1560809 -389.54156 0 1786400 -389.54156 -389.54156 0.00081448959 0.037824517 -0.03855441 0.0031733619 -389.54156 0 1786500 -389.54156 -389.54156 -0.00036838879 0.00056054928 -0.0022177756 0.00055205994 -389.54156 0 1786600 -389.54156 -389.54156 3.1750091e-06 -4.8835485e-05 8.2871326e-05 -2.4510814e-05 -389.54156 0 1786607 -389.54156 -389.54156 -1.8378909e-06 -1.3434851e-05 -6.4713943e-06 1.4392572e-05 -389.54156 0 Loop time of 0.350445 on 1 procs for 420 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 = -389.541430953 -389.5415598 -389.5415598 Force two-norm initial, final = 0.314117 6.93867e-08 Force max component initial, final = 0.269237 1.708e-08 Final line search alpha, max atom move = 1 1.708e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30277 | 0.30277 | 0.30277 | 0.0 | 86.40 Neigh | 0.010045 | 0.010045 | 0.010045 | 0.0 | 2.87 Comm | 0.009135 | 0.009135 | 0.009135 | 0.0 | 2.61 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.11 Other | | 0.02802 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1786607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786607 -389.50996 -389.50996 4.6901529 -94.054783 -59.769742 167.89498 -389.50996 0 1786700 -389.51011 -389.51011 -3.8247169 -3.8952729 -12.159776 4.5808985 -389.51011 0 1786800 -389.51011 -389.51011 -0.013329105 -0.011024204 0.087656006 -0.11661912 -389.51011 0 1786900 -389.51011 -389.51011 0.0018007327 0.00084226563 0.004694104 -0.00013417141 -389.51011 0 1786924 -389.51011 -389.51011 0.01122847 0.0059098871 0.040051203 -0.012275681 -389.51011 0 Loop time of 0.211028 on 1 procs for 317 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 = -389.509957856 -389.510114807 -389.510114807 Force two-norm initial, final = 0.240275 5.07781e-05 Force max component initial, final = 0.19929 4.75466e-05 Final line search alpha, max atom move = 1 4.75466e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17085 | 0.17085 | 0.17085 | 0.0 | 80.96 Neigh | 0.0099394 | 0.0099394 | 0.0099394 | 0.0 | 4.71 Comm | 0.0073435 | 0.0073435 | 0.0073435 | 0.0 | 3.48 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.14 Other | | 0.02255 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1786924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786924 -389.48452 -389.48452 101.01806 131.49401 -42.185931 213.7461 -389.48452 0 1787000 -389.48478 -389.48478 2.091827 3.1240284 -1.8112337 4.9626863 -389.48478 0 1787100 -389.48479 -389.48479 -1.9631981 -2.6428191 -0.49147255 -2.7553027 -389.48479 0 1787200 -389.48479 -389.48479 -1.3220704 0.26234427 -2.9118251 -1.3167304 -389.48479 0 1787300 -389.48479 -389.48479 0.33758924 -0.0076906333 0.22930304 0.79115533 -389.48479 0 1787400 -389.48479 -389.48479 0.037984232 -0.014006085 0.026827773 0.10113101 -389.48479 0 1787500 -389.48479 -389.48479 0.026294544 0.042646345 0.036548215 -0.00031092972 -389.48479 0 1787600 -389.48479 -389.48479 0.0067242659 0.00018490462 0.0061977321 0.013790161 -389.48479 0 1787700 -389.48479 -389.48479 0.00017461753 -0.00028518116 0.00095451026 -0.00014547652 -389.48479 0 1787800 -389.48479 -389.48479 2.818513e-07 5.0453129e-07 1.7102955e-07 1.6999306e-07 -389.48479 0 1787879 -389.48479 -389.48479 1.17369e-08 -1.5763042e-09 -2.8120288e-09 3.9599032e-08 -389.48479 0 Loop time of 0.701493 on 1 procs for 955 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 = -389.484520196 -389.484790966 -389.484790966 Force two-norm initial, final = 0.303971 5.10525e-11 Force max component initial, final = 0.253719 4.70021e-11 Final line search alpha, max atom move = 1 4.70021e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58608 | 0.58608 | 0.58608 | 0.0 | 83.55 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 1.99 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 3.17 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.17 Other | | 0.07787 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1787879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787879 -389.46868 -389.46868 87.974034 94.809554 -18.941801 188.05435 -389.46868 0 1787900 -389.46886 -389.46886 -12.934324 -17.418453 -0.6885369 -20.695984 -389.46886 0 1788000 -389.4689 -389.4689 0.050024731 -0.11276666 -0.22498664 0.48782749 -389.4689 0 1788100 -389.4689 -389.4689 0.0092097862 0.14150318 0.0070364453 -0.12091027 -389.4689 0 1788200 -389.4689 -389.4689 0.052406668 -0.0066028081 0.10912068 0.05470213 -389.4689 0 1788300 -389.4689 -389.4689 -0.00061692781 0.0011452267 -0.0030303854 3.4375282e-05 -389.4689 0 1788314 -389.4689 -389.4689 0.0002155726 -0.0026506192 -0.00094353779 0.0042408748 -389.4689 0 Loop time of 0.353111 on 1 procs for 435 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 = -389.468683786 -389.468900953 -389.468900953 Force two-norm initial, final = 0.252525 8.6567e-06 Force max component initial, final = 0.223253 5.03432e-06 Final line search alpha, max atom move = 1 5.03432e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28121 | 0.28121 | 0.28121 | 0.0 | 79.64 Neigh | 0.01866 | 0.01866 | 0.01866 | 0.0 | 5.28 Comm | 0.012877 | 0.012877 | 0.012877 | 0.0 | 3.65 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03977 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1788314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788314 -389.45309 -389.45309 26.599564 -4.3091061 -20.468588 104.57639 -389.45309 0 1788400 -389.45317 -389.45317 -0.45448519 0.0075724466 -0.76926712 -0.60176089 -389.45317 0 1788500 -389.45318 -389.45318 0.3356266 0.076171253 0.80208146 0.12862709 -389.45318 0 1788600 -389.45318 -389.45318 0.17213294 0.013952606 0.13551733 0.36692889 -389.45318 0 1788700 -389.45318 -389.45318 -0.004448814 -0.20648719 0.12364264 0.069498106 -389.45318 0 1788739 -389.45318 -389.45318 -0.011724502 -0.021017637 -0.024940932 0.010785062 -389.45318 0 Loop time of 0.33965 on 1 procs for 425 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 = -389.453090327 -389.453176123 -389.453176123 Force two-norm initial, final = 0.127409 4.35083e-05 Force max component initial, final = 0.124165 2.96166e-05 Final line search alpha, max atom move = 1 2.96166e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27813 | 0.27813 | 0.27813 | 0.0 | 81.89 Neigh | 0.010327 | 0.010327 | 0.010327 | 0.0 | 3.04 Comm | 0.0118 | 0.0118 | 0.0118 | 0.0 | 3.47 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.14 Other | | 0.03881 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1788739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788739 -389.43848 -389.43848 -43.13417 -125.09786 -22.496033 18.19138 -389.43848 0 1788800 -389.43849 -389.43849 0.74980127 0.88093671 0.86814094 0.50032614 -389.43849 0 1788900 -389.43849 -389.43849 0.35885417 0.36371433 0.45330449 0.25954371 -389.43849 0 1789000 -389.43849 -389.43849 0.35089108 0.19736816 0.49494334 0.36036173 -389.43849 0 1789100 -389.43849 -389.43849 0.00011478239 -0.0081752303 0.022717773 -0.014198196 -389.43849 0 1789181 -389.43849 -389.43849 -0.029609997 -0.033090356 -0.036545879 -0.019193755 -389.43849 0 Loop time of 0.438205 on 1 procs for 442 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 = -389.43847996 -389.4384934 -389.4384934 Force two-norm initial, final = 0.152512 7.77404e-05 Force max component initial, final = 0.14854 4.33915e-05 Final line search alpha, max atom move = 1 4.33915e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37802 | 0.37802 | 0.37802 | 0.0 | 86.27 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.36 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 2.44 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.11 Other | | 0.04736 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1789181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789181 -389.43429 -389.43429 -23.055982 -145.79671 23.451371 53.17739 -389.43429 0 1789200 -389.43432 -389.43432 -7.4526481 -3.4614718 -6.589938 -12.306534 -389.43432 0 1789300 -389.43433 -389.43433 1.5266339 1.0242608 0.89263089 2.6630101 -389.43433 0 1789400 -389.43433 -389.43433 0.99368612 1.6550935 1.01352 0.31244486 -389.43433 0 1789500 -389.43433 -389.43433 1.0201637 2.0737732 0.4289843 0.55773359 -389.43433 0 1789600 -389.43433 -389.43433 0.21004388 0.16744689 0.22464667 0.23803809 -389.43433 0 1789700 -389.43433 -389.43433 -0.017333329 -0.13717501 -0.11839826 0.20357327 -389.43433 0 1789800 -389.43433 -389.43433 0.0058823586 0.080948965 -0.089946734 0.026644845 -389.43433 0 1789900 -389.43433 -389.43433 0.00034304894 0.0057970423 -0.0091669728 0.0043990774 -389.43433 0 1790000 -389.43433 -389.43433 -1.317717e-06 9.3937413e-05 4.9959249e-05 -0.00014784981 -389.43433 0 1790100 -389.43433 -389.43433 9.9702964e-06 8.7297862e-06 8.3797076e-06 1.2801395e-05 -389.43433 0 1790200 -389.43433 -389.43433 -1.6116531e-08 -3.3661991e-08 -6.6767351e-09 -8.0108654e-09 -389.43433 0 1790300 -389.43433 -389.43433 9.3015873e-11 1.2911948e-09 6.8800762e-10 -1.7001548e-09 -389.43433 0 1790399 -389.43433 -389.43433 5.7501744e-10 1.0049078e-09 5.0730671e-10 2.1283786e-10 -389.43433 0 Loop time of 0.946661 on 1 procs for 1218 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 = -389.434291322 -389.434329705 -389.434329705 Force two-norm initial, final = 0.186504 1.56445e-12 Force max component initial, final = 0.173109 1.19338e-12 Final line search alpha, max atom move = 1 1.19338e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80024 | 0.80024 | 0.80024 | 0.0 | 84.53 Neigh | 0.0035133 | 0.0035133 | 0.0035133 | 0.0 | 0.37 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 3.59 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.12 Other | | 0.1076 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1790399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790399 -389.43712 -389.43712 84.189798 71.178579 55.893391 125.49742 -389.43712 0 1790400 -389.43713 -389.43713 -12.497397 -22.880969 -33.432863 18.82164 -389.43713 0 1790500 -389.43727 -389.43727 1.7792518 2.4598455 1.423639 1.4542708 -389.43727 0 1790600 -389.43727 -389.43727 -0.83564016 -0.2009711 -0.57541319 -1.7305362 -389.43727 0 1790700 -389.43727 -389.43727 -0.35516791 -0.29322433 -0.33222576 -0.44005363 -389.43727 0 1790800 -389.43727 -389.43727 -0.056157858 0.10785777 0.077660753 -0.3539921 -389.43727 0 1790844 -389.43727 -389.43727 0.0047688861 -0.025229737 -0.0053871876 0.044923583 -389.43727 0 Loop time of 0.305578 on 1 procs for 445 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 = -389.437121706 -389.437274623 -389.437274623 Force two-norm initial, final = 0.184924 6.51565e-05 Force max component initial, final = 0.149006 5.33385e-05 Final line search alpha, max atom move = 1 5.33385e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24314 | 0.24314 | 0.24314 | 0.0 | 79.57 Neigh | 0.019275 | 0.019275 | 0.019275 | 0.0 | 6.31 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 3.58 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.15 Other | | 0.03171 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 48 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 : 1790844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790844 -389.44297 -389.44297 144.94538 206.64088 34.152663 194.04259 -389.44297 0 1790900 -389.44329 -389.44329 5.2844078 -0.67777945 -0.66234736 17.19335 -389.44329 0 1791000 -389.44339 -389.44339 0.59736958 0.22031868 -1.7960649 3.367855 -389.44339 0 1791100 -389.44339 -389.44339 -0.021972532 0.56521651 -0.88549278 0.25435867 -389.44339 0 1791200 -389.44339 -389.44339 6.3511086e-05 -0.0053076459 0.0030822143 0.0024159649 -389.44339 0 1791300 -389.44339 -389.44339 0.0004439044 1.2803505e-05 0.00016283351 0.0011560762 -389.44339 0 1791400 -389.44339 -389.44339 0.001433861 0.0016581766 0.00097520756 0.0016681989 -389.44339 0 1791500 -389.44339 -389.44339 -0.00026453275 -0.0001865869 -0.00024798137 -0.00035902998 -389.44339 0 1791600 -389.44339 -389.44339 -1.6379534e-06 3.3747233e-05 3.8331392e-05 -7.6992485e-05 -389.44339 0 1791603 -389.44339 -389.44339 -1.7116042e-08 -3.6967156e-06 3.4760753e-06 1.6929208e-07 -389.44339 0 Loop time of 0.761078 on 1 procs for 759 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442966158 -389.443394698 -389.443394698 Force two-norm initial, final = 0.34067 1.16926e-08 Force max component initial, final = 0.245388 4.39045e-09 Final line search alpha, max atom move = 1 4.39045e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62037 | 0.62037 | 0.62037 | 0.0 | 81.51 Neigh | 0.02907 | 0.02907 | 0.02907 | 0.0 | 3.82 Comm | 0.033466 | 0.033466 | 0.033466 | 0.0 | 4.40 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.10 Other | | 0.0773 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1791603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791603 -389.45134 -389.45134 152.38494 205.97877 4.1466971 247.02937 -389.45134 0 1791700 -389.45205 -389.45205 -4.6527956 -4.2089779 -2.846534 -6.9028747 -389.45205 0 1791800 -389.45208 -389.45208 -0.040676731 0.65325621 0.8325889 -1.6078753 -389.45208 0 1791900 -389.45208 -389.45208 -2.2781655 -0.44181321 -3.0173458 -3.3753376 -389.45208 0 1792000 -389.45209 -389.45209 -0.018290556 -0.10210673 -0.2590541 0.30628916 -389.45209 0 1792100 -389.45209 -389.45209 0.36469406 0.5038269 0.26712301 0.32313228 -389.45209 0 1792200 -389.45209 -389.45209 -0.036440366 0.019862954 -0.058670452 -0.070513601 -389.45209 0 1792300 -389.45209 -389.45209 0.01577335 0.02144027 0.0014288767 0.024450903 -389.45209 0 1792400 -389.45209 -389.45209 0.00033785554 -0.0016642669 0.00072646543 0.0019513681 -389.45209 0 1792467 -389.45209 -389.45209 -1.771724e-05 -1.8528401e-05 -1.820618e-05 -1.6417139e-05 -389.45209 0 Loop time of 1.17988 on 1 procs for 864 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 = -389.451338305 -389.452086034 -389.452086034 Force two-norm initial, final = 0.38375 4.25913e-08 Force max component initial, final = 0.293432 2.20155e-08 Final line search alpha, max atom move = 1 2.20155e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93525 | 0.93525 | 0.93525 | 0.0 | 79.27 Neigh | 0.087757 | 0.087757 | 0.087757 | 0.0 | 7.44 Comm | 0.036665 | 0.036665 | 0.036665 | 0.0 | 3.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.07 Other | | 0.1192 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792467 -389.46127 -389.46127 137.37803 129.0711 -4.8909864 287.95397 -389.46127 0 1792500 -389.46192 -389.46192 15.582762 24.745704 26.549106 -4.546525 -389.46192 0 1792600 -389.46209 -389.46209 0.20013579 10.387924 -5.4659335 -4.3215831 -389.46209 0 1792700 -389.46212 -389.46212 2.1242131 3.5301159 2.7050617 0.13746164 -389.46212 0 1792800 -389.46212 -389.46212 -0.29399055 -0.48463294 -0.28781875 -0.10951998 -389.46212 0 1792900 -389.46212 -389.46212 -0.0024531405 -0.011631903 0.0046024079 -0.0003299263 -389.46212 0 1793000 -389.46212 -389.46212 0.00029918857 0.0074185751 -0.0067149665 0.00019395715 -389.46212 0 1793031 -389.46212 -389.46212 -0.00011993609 0.0001180888 -0.00023397147 -0.0002439256 -389.46212 0 Loop time of 0.77772 on 1 procs for 564 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 = -389.461270563 -389.462122701 -389.462122701 Force two-norm initial, final = 0.376604 1.47227e-06 Force max component initial, final = 0.34218 3.64895e-07 Final line search alpha, max atom move = 1 3.64895e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56746 | 0.56746 | 0.56746 | 0.0 | 72.96 Neigh | 0.070242 | 0.070242 | 0.070242 | 0.0 | 9.03 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 1.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.016207 | 0.016207 | 0.016207 | 0.0 | 2.08 Other | | 0.1086 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 1793031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793031 -389.47019 -389.47019 189.83014 88.396867 33.97837 447.11517 -389.47019 0 1793100 -389.47143 -389.47143 -19.384703 -8.3130431 -44.755409 -5.0856577 -389.47143 0 1793200 -389.4716 -389.4716 0.43832579 0.25592037 0.13364915 0.92540784 -389.4716 0 1793300 -389.4716 -389.4716 1.0279313 1.0012795 0.88720903 1.1953054 -389.4716 0 1793400 -389.4716 -389.4716 -0.045204986 -0.10804431 0.067201643 -0.094772288 -389.4716 0 1793500 -389.4716 -389.4716 -0.027649173 -0.065400642 0.082505289 -0.10005217 -389.4716 0 1793600 -389.4716 -389.4716 0.0049417343 0.071840063 -0.017177817 -0.039837043 -389.4716 0 1793700 -389.4716 -389.4716 0.028539005 0.021566375 0.034409773 0.029640868 -389.4716 0 1793800 -389.4716 -389.4716 0.015140581 -0.012939525 0.073438965 -0.015077697 -389.4716 0 1793900 -389.4716 -389.4716 0.025386371 0.033878718 0.0060211139 0.03625928 -389.4716 0 1794000 -389.4716 -389.4716 0.0094472902 0.022583273 -0.026687733 0.032446331 -389.4716 0 1794100 -389.4716 -389.4716 -0.00087604723 0.0069843607 -0.00085499342 -0.008757509 -389.4716 0 1794200 -389.4716 -389.4716 -9.8651443e-05 0.00014289756 -0.00024580072 -0.00019305117 -389.4716 0 1794293 -389.4716 -389.4716 2.6871116e-05 -0.00011270408 0.000209216 -1.5898577e-05 -389.4716 0 Loop time of 1.05762 on 1 procs for 1262 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 = -389.47019478 -389.471596986 -389.471596986 Force two-norm initial, final = 0.545765 3.01408e-07 Force max component initial, final = 0.531485 2.48829e-07 Final line search alpha, max atom move = 1 2.48829e-07 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89083 | 0.89083 | 0.89083 | 0.0 | 84.23 Neigh | 0.028519 | 0.028519 | 0.028519 | 0.0 | 2.70 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 2.68 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.11 Other | | 0.1085 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794293 -389.47309 -389.47309 20.916116 -18.943491 31.676527 50.015312 -389.47309 0 1794300 -389.4731 -389.4731 -0.39737307 -1.9454793 -0.21876035 0.97212044 -389.4731 0 1794400 -389.4731 -389.4731 0.071901316 0.4689615 -0.52412426 0.27086671 -389.4731 0 1794500 -389.4731 -389.4731 -9.5196235e-05 0.0034685817 0.00013993688 -0.0038941073 -389.4731 0 1794600 -389.4731 -389.4731 9.9607787e-06 4.5522381e-05 -4.5790114e-05 3.0150069e-05 -389.4731 0 1794700 -389.4731 -389.4731 -1.8967417e-07 -2.6773518e-06 7.0645736e-07 1.4018719e-06 -389.4731 0 1794800 -389.4731 -389.4731 -3.2540267e-09 -5.6624093e-09 -7.3862963e-09 3.2866256e-09 -389.4731 0 1794900 -389.4731 -389.4731 -5.8836104e-09 -2.9247571e-09 -6.4487859e-09 -8.2772883e-09 -389.4731 0 1794902 -389.4731 -389.4731 2.1674589e-09 -1.2048745e-09 2.5895906e-09 5.1176605e-09 -389.4731 0 Loop time of 0.469384 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 = -389.473091098 -389.47310261 -389.47310261 Force two-norm initial, final = 0.0741274 8.04125e-12 Force max component initial, final = 0.0594737 6.08534e-12 Final line search alpha, max atom move = 1 6.08534e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37342 | 0.37342 | 0.37342 | 0.0 | 79.56 Neigh | 0.010238 | 0.010238 | 0.010238 | 0.0 | 2.18 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 2.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.12 Other | | 0.0723 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 1794902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794902 -389.45878 -389.45878 -155.3756 -119.74196 17.777923 -364.16275 -389.45878 0 1795000 -389.45964 -389.45964 -0.28245516 -2.6588954 4.0901166 -2.2785867 -389.45964 0 1795100 -389.45964 -389.45964 -0.96272986 -0.35290644 -1.3189846 -1.2162986 -389.45964 0 1795200 -389.45964 -389.45964 -0.18500977 -0.46113144 0.025175275 -0.11907315 -389.45964 0 1795300 -389.45964 -389.45964 -0.0016839101 0.019438676 -0.013875776 -0.01061463 -389.45964 0 1795400 -389.45964 -389.45964 -0.0002838918 0.00033422828 0.00014719854 -0.0013331022 -389.45964 0 1795500 -389.45964 -389.45964 -3.8873139e-05 -3.9853549e-05 -2.7709813e-05 -4.9056054e-05 -389.45964 0 1795600 -389.45964 -389.45964 -6.9596666e-06 -8.7103311e-06 -7.4592187e-06 -4.7094501e-06 -389.45964 0 1795700 -389.45964 -389.45964 -1.4395984e-08 -1.1482272e-08 -1.4734181e-08 -1.6971499e-08 -389.45964 0 1795772 -389.45964 -389.45964 -2.7842648e-08 -4.5663295e-08 1.232052e-09 -3.9096702e-08 -389.45964 0 Loop time of 0.541986 on 1 procs for 870 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 = -389.45878445 -389.459641154 -389.459641154 Force two-norm initial, final = 0.458151 7.4555e-11 Force max component initial, final = 0.43304 5.42847e-11 Final line search alpha, max atom move = 1 5.42847e-11 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4558 | 0.4558 | 0.4558 | 0.0 | 84.10 Neigh | 0.0090911 | 0.0090911 | 0.0090911 | 0.0 | 1.68 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 3.39 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.15 Other | | 0.0578 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 Neighbor list builds = 29 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 : 1795772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795772 -389.4301 -389.4301 -143.22672 -130.68423 15.522853 -314.51877 -389.4301 0 1795800 -389.43053 -389.43053 -5.5799787 1.2880485 1.2232408 -19.251225 -389.43053 0 1795900 -389.43064 -389.43064 -0.52166107 -1.7823671 1.0299074 -0.81252352 -389.43064 0 1796000 -389.43064 -389.43064 0.19959122 0.2442351 0.12707901 0.22745956 -389.43064 0 1796100 -389.43064 -389.43064 0.41552093 0.35767518 0.54425239 0.3446352 -389.43064 0 1796200 -389.43064 -389.43064 1.201036 1.6905505 1.0874817 0.82507563 -389.43064 0 1796300 -389.43064 -389.43064 -0.11388857 -0.10624247 -0.12635765 -0.10906559 -389.43064 0 1796400 -389.43064 -389.43064 0.023354627 0.018543071 0.022792512 0.028728298 -389.43064 0 1796500 -389.43064 -389.43064 0.00042642909 0.00041923219 0.00040069094 0.00045936415 -389.43064 0 1796600 -389.43064 -389.43064 -2.5239445e-07 -1.8593584e-07 -2.9696536e-07 -2.7428216e-07 -389.43064 0 1796691 -389.43064 -389.43064 -2.3717051e-08 -2.989127e-08 -2.3966543e-08 -1.7293341e-08 -389.43064 0 Loop time of 0.709096 on 1 procs for 919 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 = -389.430097601 -389.430644193 -389.430644193 Force two-norm initial, final = 0.407247 5.21846e-11 Force max component initial, final = 0.373899 3.55279e-11 Final line search alpha, max atom move = 1 3.55279e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58101 | 0.58101 | 0.58101 | 0.0 | 81.94 Neigh | 0.032634 | 0.032634 | 0.032634 | 0.0 | 4.60 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 2.80 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.13 Other | | 0.07451 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796691 -389.37849 -389.37849 -65.376296 -124.87814 11.045338 -82.296089 -389.37849 0 1796700 -389.37879 -389.37879 24.99413 42.508989 4.995006 27.478395 -389.37879 0 1796800 -389.37881 -389.37881 -0.019428054 0.23993714 -0.31550108 0.017279779 -389.37881 0 1796900 -389.37881 -389.37881 -0.44495592 -0.35258596 -0.47777027 -0.50451151 -389.37881 0 1797000 -389.37881 -389.37881 -0.0089658141 0.016417226 -0.017254347 -0.026060322 -389.37881 0 1797032 -389.37881 -389.37881 0.012126709 0.0027970884 0.01975661 0.013826429 -389.37881 0 Loop time of 0.332754 on 1 procs for 341 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 = -389.378485269 -389.378806003 -389.378806003 Force two-norm initial, final = 0.19148 3.60054e-05 Force max component initial, final = 0.148422 2.34769e-05 Final line search alpha, max atom move = 1 2.34769e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26664 | 0.26664 | 0.26664 | 0.0 | 80.13 Neigh | 0.0038359 | 0.0038359 | 0.0038359 | 0.0 | 1.15 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 5.69 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.10 Other | | 0.04296 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14319 ave 14319 max 14319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14319 Ave neighs/atom = 123.44 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 : 1797032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797032 -389.29952 -389.29952 78.273703 -34.812596 10.972621 258.66108 -389.29952 0 1797100 -389.30148 -389.30148 4.1425642 2.7419025 8.4141967 1.2715935 -389.30148 0 1797200 -389.30149 -389.30149 0.19352599 0.59871777 0.1805887 -0.19872849 -389.30149 0 1797300 -389.30149 -389.30149 -0.01669466 -0.088392424 0.22062317 -0.18231472 -389.30149 0 1797400 -389.30149 -389.30149 -0.023870917 -0.027232596 0.0071111379 -0.051491294 -389.30149 0 1797500 -389.30149 -389.30149 0.056794246 0.041145965 0.095318259 0.033918513 -389.30149 0 1797600 -389.30149 -389.30149 -0.0034431314 -0.0020314548 -0.0039672666 -0.0043306727 -389.30149 0 1797700 -389.30149 -389.30149 0.00026667339 0.00076517723 -0.00064733528 0.00068217822 -389.30149 0 1797800 -389.30149 -389.30149 6.0719418e-05 7.1206789e-05 4.6142708e-05 6.4808758e-05 -389.30149 0 1797802 -389.30149 -389.30149 -1.866326e-06 -3.6109313e-06 -1.9629467e-06 -2.51001e-08 -389.30149 0 Loop time of 0.808268 on 1 procs for 770 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29952471 -389.301489878 -389.301489878 Force two-norm initial, final = 0.353099 6.41031e-08 Force max component initial, final = 0.307403 1.33117e-08 Final line search alpha, max atom move = 1 1.33117e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60264 | 0.60264 | 0.60264 | 0.0 | 74.56 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 2.98 Comm | 0.069046 | 0.069046 | 0.069046 | 0.0 | 8.54 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.1116 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1797802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797802 -389.19856 -389.19856 186.98719 44.100598 18.678381 498.18259 -389.19856 0 1797900 -389.20273 -389.20273 -1.5808935 -7.3787658 5.8943475 -3.2582623 -389.20273 0 1798000 -389.20274 -389.20274 0.1151484 1.8340885 -0.3715165 -1.1171268 -389.20274 0 1798100 -389.20275 -389.20275 0.068162812 0.013332355 0.16952175 0.021634327 -389.20275 0 1798200 -389.20275 -389.20275 -0.16915805 0.14151266 -0.26814793 -0.38083888 -389.20275 0 1798300 -389.20275 -389.20275 0.023698343 -0.019799015 0.075198318 0.015695725 -389.20275 0 1798400 -389.20275 -389.20275 -0.010428424 0.073573591 -0.1304155 0.025556641 -389.20275 0 1798500 -389.20275 -389.20275 -0.071958841 -0.07351761 -0.059825714 -0.082533199 -389.20275 0 1798600 -389.20275 -389.20275 0.0007417955 0.00036240181 1.3399234e-05 0.0018495855 -389.20275 0 1798700 -389.20275 -389.20275 2.3655878e-05 0.00023608866 6.4789574e-06 -0.00017159998 -389.20275 0 1798800 -389.20275 -389.20275 1.9569744e-06 1.955205e-06 1.983739e-06 1.9319794e-06 -389.20275 0 1798900 -389.20275 -389.20275 1.4655716e-07 2.0071619e-07 1.0920092e-07 1.2975436e-07 -389.20275 0 1798965 -389.20275 -389.20275 4.3715706e-09 3.5077336e-09 4.1530389e-09 5.4539394e-09 -389.20275 0 Loop time of 1.02138 on 1 procs for 1163 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 = -389.198562798 -389.202745226 -389.202745226 Force two-norm initial, final = 0.641755 1.06678e-11 Force max component initial, final = 0.592123 6.48166e-12 Final line search alpha, max atom move = 1 6.48166e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81922 | 0.81922 | 0.81922 | 0.0 | 80.21 Neigh | 0.034647 | 0.034647 | 0.034647 | 0.0 | 3.39 Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 3.77 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.11 Other | | 0.1277 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 94 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 : 1798965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798965 -389.08525 -389.08525 323.20148 192.06395 75.751039 701.78945 -389.08525 0 1799000 -389.09179 -389.09179 -5.7960724 -22.673157 -4.0757006 9.3606409 -389.09179 0 1799100 -389.09202 -389.09202 -0.29272699 -1.2015205 -0.7417831 1.0651226 -389.09202 0 1799200 -389.09202 -389.09202 0.079095676 0.16087866 0.18911891 -0.11271054 -389.09202 0 1799300 -389.09202 -389.09202 0.075834802 0.0099456083 0.063110404 0.15444839 -389.09202 0 1799400 -389.09202 -389.09202 0.00057947238 0.0064722649 0.013087029 -0.017820876 -389.09202 0 1799500 -389.09202 -389.09202 0.00071248072 0.0055714828 -0.001930385 -0.0015036556 -389.09202 0 1799526 -389.09202 -389.09202 -0.00055858021 -0.00062037276 -0.00063721355 -0.00041815434 -389.09202 0 Loop time of 0.358143 on 1 procs for 561 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 = -389.085253302 -389.092023707 -389.092023707 Force two-norm initial, final = 0.920657 1.37464e-06 Force max component initial, final = 0.83433 7.57833e-07 Final line search alpha, max atom move = 1 7.57833e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28133 | 0.28133 | 0.28133 | 0.0 | 78.55 Neigh | 0.028604 | 0.028604 | 0.028604 | 0.0 | 7.99 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 3.55 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.14 Other | | 0.03488 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 88 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 : 1799526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799526 -388.97107 -388.97107 465.63757 372.59971 159.21191 865.10109 -388.97107 0 1799600 -388.98054 -388.98054 -9.7266577 -27.751148 18.365919 -19.794745 -388.98054 0 1799700 -388.98067 -388.98067 0.58684514 -0.2805055 2.0935428 -0.052501829 -388.98067 0 1799800 -388.98067 -388.98067 -0.23005287 -0.23298381 -0.19385029 -0.2633245 -388.98067 0 1799900 -388.98067 -388.98067 -0.00023875203 -0.0027545653 -0.0096248691 0.011663178 -388.98067 0 1800000 -388.98067 -388.98067 5.7385394e-06 1.0870743e-05 1.4925311e-05 -8.5804366e-06 -388.98067 0 1800100 -388.98067 -388.98067 1.3903632e-05 1.2772559e-05 1.4791289e-05 1.4147048e-05 -388.98067 0 1800200 -388.98067 -388.98067 1.3068666e-09 -2.6022453e-08 8.8874082e-09 2.1055645e-08 -388.98067 0 1800233 -388.98067 -388.98067 1.5441522e-08 1.2286802e-08 1.8071991e-08 1.5965774e-08 -388.98067 0 Loop time of 0.600701 on 1 procs for 707 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 = -388.971074954 -388.980670234 -388.980670234 Force two-norm initial, final = 1.18793 3.2745e-11 Force max component initial, final = 1.02893 2.15069e-11 Final line search alpha, max atom move = 1 2.15069e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47948 | 0.47948 | 0.47948 | 0.0 | 79.82 Neigh | 0.026913 | 0.026913 | 0.026913 | 0.0 | 4.48 Comm | 0.032869 | 0.032869 | 0.032869 | 0.0 | 5.47 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.06061 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 87 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 : 1800233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800233 -388.86503 -388.86503 368.66095 205.5999 68.901867 831.48108 -388.86503 0 1800300 -388.87364 -388.87364 -12.243526 -14.941366 6.6917877 -28.480999 -388.87364 0 1800400 -388.87378 -388.87378 2.5497625 0.28260886 6.4395357 0.92714301 -388.87378 0 1800500 -388.87378 -388.87378 0.89667188 2.1261286 0.89967723 -0.33579024 -388.87378 0 1800600 -388.87378 -388.87378 -0.43185903 -1.5769214 -0.38157819 0.66292246 -388.87378 0 1800700 -388.87378 -388.87378 0.1652178 0.17375163 0.18472955 0.13717222 -388.87378 0 1800751 -388.87378 -388.87378 -0.00073497745 -0.0057620255 0.0053706869 -0.0018135937 -388.87378 0 Loop time of 0.690789 on 1 procs for 518 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 = -388.865032142 -388.873782744 -388.873782744 Force two-norm initial, final = 1.07284 3.01293e-05 Force max component initial, final = 0.989608 6.86222e-06 Final line search alpha, max atom move = 1 6.86222e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5275 | 0.5275 | 0.5275 | 0.0 | 76.36 Neigh | 0.044689 | 0.044689 | 0.044689 | 0.0 | 6.47 Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 8.33 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.06045 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800751 -388.76066 -388.76066 411.44242 276.80781 87.325884 870.19358 -388.76066 0 1800800 -388.7705 -388.7705 -6.7741287 -5.2339936 -3.5481222 -11.54027 -388.7705 0 1800900 -388.77091 -388.77091 -4.4148923 -3.712556 1.090936 -10.623057 -388.77091 0 1801000 -388.77092 -388.77092 -0.046274134 -0.093589269 0.12249309 -0.16772623 -388.77092 0 1801100 -388.77092 -388.77092 0.15038338 0.13886364 0.15698643 0.15530008 -388.77092 0 1801200 -388.77092 -388.77092 0.03981269 0.016814272 0.047960595 0.054663202 -388.77092 0 1801300 -388.77092 -388.77092 0.00073964779 0.0006636015 0.00081705644 0.00073828542 -388.77092 0 1801400 -388.77092 -388.77092 5.9286549e-06 1.6644245e-06 1.8071392e-05 -1.9498516e-06 -388.77092 0 1801405 -388.77092 -388.77092 -1.220637e-07 1.0345104e-06 -2.8772133e-06 1.4765118e-06 -388.77092 0 Loop time of 0.569871 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 = -388.76065909 -388.770921521 -388.770921521 Force two-norm initial, final = 1.14047 4.88793e-09 Force max component initial, final = 1.03623 3.42869e-09 Final line search alpha, max atom move = 1 3.42869e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42672 | 0.42672 | 0.42672 | 0.0 | 74.88 Neigh | 0.059479 | 0.059479 | 0.059479 | 0.0 | 10.44 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 3.82 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.14 Other | | 0.06095 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801405 -388.67036 -388.67036 482.56446 404.31186 148.03899 895.34253 -388.67036 0 1801500 -388.68391 -388.68391 -6.4923013 3.1965273 -17.57214 -5.1012915 -388.68391 0 1801600 -388.68403 -388.68403 -2.481917 -4.0972434 -0.79917736 -2.5493303 -388.68403 0 1801700 -388.68403 -388.68403 -0.67205494 -0.68243542 -0.62047847 -0.71325093 -388.68403 0 1801800 -388.68403 -388.68403 0.3073364 0.27983622 -0.00014851497 0.64232149 -388.68403 0 1801900 -388.68403 -388.68403 0.01214196 0.028351926 0.0016204431 0.0064535093 -388.68403 0 1802000 -388.68403 -388.68403 0.019398345 0.079108095 -0.10335923 0.082446171 -388.68403 0 1802100 -388.68403 -388.68403 0.0021187995 0.0031159692 -0.0028971361 0.0061375655 -388.68403 0 1802200 -388.68403 -388.68403 8.3731499e-05 0.00091035542 -0.00054159126 -0.00011756966 -388.68403 0 1802300 -388.68403 -388.68403 0.00077801416 0.0012169981 0.00052831216 0.00058873226 -388.68403 0 1802400 -388.68403 -388.68403 2.6342154e-05 1.1797581e-05 1.8356245e-05 4.8872637e-05 -388.68403 0 1802500 -388.68403 -388.68403 -1.3334287e-06 -2.0637703e-06 -1.4650992e-07 -1.7900059e-06 -388.68403 0 1802600 -388.68403 -388.68403 8.5934517e-08 7.6843035e-08 9.4585121e-08 8.6375394e-08 -388.68403 0 1802700 -388.68403 -388.68403 5.2092458e-09 5.0052089e-09 8.3234144e-09 2.2991141e-09 -388.68403 0 1802701 -388.68403 -388.68403 4.4581853e-10 -2.0242831e-09 -1.0648118e-08 1.4009856e-08 -388.68403 0 Loop time of 1.63403 on 1 procs for 1296 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 = -388.67036243 -388.684032823 -388.684032823 Force two-norm initial, final = 1.22844 2.30324e-11 Force max component initial, final = 1.0669 1.66929e-11 Final line search alpha, max atom move = 1 1.66929e-11 Iterations, force evaluations = 1296 2591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 84.79 Neigh | 0.047936 | 0.047936 | 0.047936 | 0.0 | 2.93 Comm | 0.049354 | 0.049354 | 0.049354 | 0.0 | 3.02 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.09 Other | | 0.1495 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802701 -388.60994 -388.60994 459.36391 436.30183 211.55415 730.23575 -388.60994 0 1802800 -388.62719 -388.62719 -42.398128 5.3348671 -29.550786 -102.97847 -388.62719 0 1802900 -388.62868 -388.62868 -31.081651 -72.301768 17.462007 -38.405193 -388.62868 0 1803000 -388.629 -388.629 -6.3179413 -10.928274 -3.0642725 -4.9612775 -388.629 0 1803100 -388.62902 -388.62902 -4.979295 -6.01188 -3.2198625 -5.7061424 -388.62902 0 1803200 -388.62903 -388.62903 0.22823306 0.47162701 2.3293029 -2.1162308 -388.62903 0 1803300 -388.62903 -388.62903 0.13362089 -0.19453369 0.46578044 0.12961592 -388.62903 0 1803400 -388.62903 -388.62903 0.063462683 -0.010002506 -0.097413339 0.29780389 -388.62903 0 1803500 -388.62903 -388.62903 -0.041696035 -0.050408378 0.0042265355 -0.078906263 -388.62903 0 1803568 -388.62903 -388.62903 -0.041279247 -0.077817743 -0.035813044 -0.010206954 -388.62903 0 Loop time of 0.612836 on 1 procs for 867 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 = -388.609936759 -388.62903172 -388.62903172 Force two-norm initial, final = 1.08163 0.00013019 Force max component initial, final = 0.871069 9.30861e-05 Final line search alpha, max atom move = 1 9.30861e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44716 | 0.44716 | 0.44716 | 0.0 | 72.97 Neigh | 0.082125 | 0.082125 | 0.082125 | 0.0 | 13.40 Comm | 0.023843 | 0.023843 | 0.023843 | 0.0 | 3.89 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.04 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.13 Other | | 0.05868 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 236 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803568 -388.60003 -388.60003 419.63742 418.91088 271.00856 568.99282 -388.60003 0 1803600 -388.61208 -388.61208 -15.822711 -32.655795 6.7257791 -21.538118 -388.61208 0 1803700 -388.61596 -388.61596 3.7815801 8.1925726 -18.532657 21.684824 -388.61596 0 1803800 -388.61608 -388.61608 8.8947791 10.459926 6.6627815 9.5616304 -388.61608 0 1803900 -388.6161 -388.6161 0.35209284 0.50514975 0.11934389 0.43178487 -388.6161 0 1804000 -388.6161 -388.6161 -0.51450281 0.082680023 -0.76864964 -0.85753882 -388.6161 0 1804100 -388.6161 -388.6161 0.0034631073 0.076146512 0.12289301 -0.1886502 -388.6161 0 1804137 -388.6161 -388.6161 0.00010283291 -0.0071851113 0.0034951587 0.0039984514 -388.6161 0 Loop time of 0.409582 on 1 procs for 569 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 = -388.600028077 -388.616098278 -388.616098278 Force two-norm initial, final = 0.930524 1.3727e-05 Force max component initial, final = 0.680371 8.60524e-06 Final line search alpha, max atom move = 1 8.60524e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31266 | 0.31266 | 0.31266 | 0.0 | 76.34 Neigh | 0.041027 | 0.041027 | 0.041027 | 0.0 | 10.02 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.70 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.13 Other | | 0.04009 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14134 ave 14134 max 14134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14134 Ave neighs/atom = 121.845 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804137 -388.61821 -388.61821 437.46608 515.17178 73.328501 723.89796 -388.61821 0 1804200 -388.63294 -388.63294 26.722839 11.085436 84.871075 -15.787994 -388.63294 0 1804300 -388.6348 -388.6348 5.3107225 10.364767 10.750277 -5.1828763 -388.6348 0 1804400 -388.63486 -388.63486 2.6628724 4.686249 0.062394032 3.2399741 -388.63486 0 1804500 -388.63486 -388.63486 0.12258112 0.13821118 0.17656514 0.052967055 -388.63486 0 1804600 -388.63487 -388.63487 -0.30470894 -0.42674828 -0.19080961 -0.29656892 -388.63487 0 1804700 -388.63487 -388.63487 -0.12135067 -0.032027442 -0.12179355 -0.21023103 -388.63487 0 1804800 -388.63487 -388.63487 0.33329065 0.44601269 0.59349618 -0.039636919 -388.63487 0 1804900 -388.63487 -388.63487 -0.4385809 -0.39941324 -0.12779504 -0.78853443 -388.63487 0 1805000 -388.63487 -388.63487 0.049772202 -0.010404479 0.057581786 0.1021393 -388.63487 0 1805100 -388.63487 -388.63487 -0.0013630542 -0.0013388118 -0.00085216541 -0.0018981853 -388.63487 0 1805157 -388.63487 -388.63487 -0.0054501921 -0.0067871106 -0.0050897085 -0.0044737571 -388.63487 0 Loop time of 0.783526 on 1 procs for 1020 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 = -388.618212833 -388.63486546 -388.63486546 Force two-norm initial, final = 1.08261 1.15245e-05 Force max component initial, final = 0.867087 8.14046e-06 Final line search alpha, max atom move = 1 8.14046e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60226 | 0.60226 | 0.60226 | 0.0 | 76.87 Neigh | 0.061332 | 0.061332 | 0.061332 | 0.0 | 7.83 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 4.06 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.12 Other | | 0.08705 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 139 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 : 1805157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805157 -388.65864 -388.65864 219.52596 252.53532 76.708419 329.33414 -388.65864 0 1805200 -388.66042 -388.66042 -33.371828 -50.45907 -19.900246 -29.75617 -388.66042 0 1805300 -388.66065 -388.66065 -9.8680632 -10.594012 -13.594026 -5.4161517 -388.66065 0 1805400 -388.66065 -388.66065 -0.31097897 -0.90959293 -0.043094416 0.019750426 -388.66065 0 1805500 -388.66065 -388.66065 0.010122108 0.071145165 -0.040032155 -0.00074668465 -388.66065 0 1805600 -388.66065 -388.66065 1.5260778e-06 4.6894764e-05 -0.00029136056 0.00024904403 -388.66065 0 1805700 -388.66065 -388.66065 -1.2822456e-07 -2.7346146e-08 -1.6105674e-07 -1.9627078e-07 -388.66065 0 1805800 -388.66065 -388.66065 2.8215446e-08 6.0851796e-08 -8.3857819e-09 3.2180324e-08 -388.66065 0 1805897 -388.66065 -388.66065 -1.8011967e-09 -1.6404848e-09 -1.1005019e-09 -2.6626034e-09 -388.66065 0 Loop time of 0.604832 on 1 procs for 740 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 = -388.658639054 -388.660649994 -388.660649994 Force two-norm initial, final = 0.514385 5.16604e-12 Force max component initial, final = 0.395216 3.19566e-12 Final line search alpha, max atom move = 1 3.19566e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47415 | 0.47415 | 0.47415 | 0.0 | 78.39 Neigh | 0.042035 | 0.042035 | 0.042035 | 0.0 | 6.95 Comm | 0.028388 | 0.028388 | 0.028388 | 0.0 | 4.69 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05943 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 82 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 : 1805897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805897 -388.67729 -388.67729 154.40085 180.84783 54.617316 227.73741 -388.67729 0 1805900 -388.67734 -388.67734 82.122179 81.275184 84.420012 80.671341 -388.67734 0 1806000 -388.67813 -388.67813 19.950324 5.7170299 18.869769 35.264173 -388.67813 0 1806100 -388.67815 -388.67815 -0.82245902 -0.77051028 -0.80131136 -0.8955554 -388.67815 0 1806200 -388.67816 -388.67816 0.46982485 1.4424258 0.083441712 -0.116393 -388.67816 0 1806300 -388.67816 -388.67816 0.0068324466 0.0034631885 0.0042834264 0.012750725 -388.67816 0 1806400 -388.67816 -388.67816 0.0048009862 0.0093898961 -0.0085017479 0.01351481 -388.67816 0 1806447 -388.67816 -388.67816 -3.2602425e-05 6.8276226e-05 -5.186053e-05 -0.00011422297 -388.67816 0 Loop time of 0.405848 on 1 procs for 550 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 = -388.677292247 -388.678155353 -388.678155353 Force two-norm initial, final = 0.360478 4.16979e-07 Force max component initial, final = 0.273442 1.37159e-07 Final line search alpha, max atom move = 1 1.37159e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 75.37 Neigh | 0.032968 | 0.032968 | 0.032968 | 0.0 | 8.12 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 6.13 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.0415 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 97 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 : 1806447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806447 -388.68348 -388.68348 48.443669 57.072204 17.202746 71.056055 -388.68348 0 1806500 -388.68356 -388.68356 1.0895835 0.19876793 2.1210079 0.94897462 -388.68356 0 1806600 -388.68356 -388.68356 0.016392183 0.030613439 0.0089375334 0.0096255773 -388.68356 0 1806700 -388.68356 -388.68356 0.023764667 0.069429519 0.041377187 -0.039512704 -388.68356 0 1806800 -388.68356 -388.68356 0.0023038995 -0.0021096113 0.008279751 0.00074155881 -388.68356 0 1806900 -388.68356 -388.68356 -1.4529656e-07 -2.4234201e-06 -7.6565709e-06 9.6441014e-06 -388.68356 0 1806921 -388.68356 -388.68356 6.7761117e-07 -1.595501e-05 -4.5776899e-06 2.2565533e-05 -388.68356 0 Loop time of 0.29258 on 1 procs for 474 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 = -388.683482996 -388.683563674 -388.683563674 Force two-norm initial, final = 0.112986 4.9887e-08 Force max component initial, final = 0.0853455 2.71043e-08 Final line search alpha, max atom move = 1 2.71043e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24116 | 0.24116 | 0.24116 | 0.0 | 82.43 Neigh | 0.0083127 | 0.0083127 | 0.0083127 | 0.0 | 2.84 Comm | 0.010436 | 0.010436 | 0.010436 | 0.0 | 3.57 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.17 Other | | 0.03209 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1806921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806921 -388.67577 -388.67577 -68.914728 -81.520941 -24.470776 -100.75247 -388.67577 0 1807000 -388.67593 -388.67593 1.3439188 0.17383864 2.8245965 1.0333212 -388.67593 0 1807100 -388.67593 -388.67593 -1.1428 -0.96977995 -0.71489058 -1.7437295 -388.67593 0 1807200 -388.67594 -388.67594 0.162393 0.17895485 0.1409853 0.16723885 -388.67594 0 1807300 -388.67594 -388.67594 0.0028952378 0.00080468116 0.013268025 -0.0053869927 -388.67594 0 1807400 -388.67594 -388.67594 5.4754494e-05 -4.1154895e-05 4.0320429e-05 0.00016509795 -388.67594 0 1807500 -388.67594 -388.67594 4.3977892e-07 -1.5773005e-07 -2.7154202e-06 4.192487e-06 -388.67594 0 1807600 -388.67594 -388.67594 1.1582309e-08 1.0274455e-09 1.8885011e-08 1.483447e-08 -388.67594 0 1807700 -388.67594 -388.67594 -6.4608055e-09 1.7830766e-08 -1.544504e-08 -2.1768143e-08 -388.67594 0 1807786 -388.67594 -388.67594 -9.1021502e-10 1.1160819e-09 -1.464135e-09 -2.3825919e-09 -388.67594 0 Loop time of 0.550545 on 1 procs for 865 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67577332 -388.675935132 -388.675935132 Force two-norm initial, final = 0.160666 4.40238e-12 Force max component initial, final = 0.121027 2.86191e-12 Final line search alpha, max atom move = 1 2.86191e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45926 | 0.45926 | 0.45926 | 0.0 | 83.42 Neigh | 0.0091534 | 0.0091534 | 0.0091534 | 0.0 | 1.66 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 3.48 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.14 Other | | 0.06201 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1807786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807786 -388.65572 -388.65572 -156.08663 -186.06346 -55.988404 -226.20804 -388.65572 0 1807800 -388.65633 -388.65633 4.6818809 60.379067 16.409822 -62.743246 -388.65633 0 1807900 -388.65664 -388.65664 -3.0260242 -3.2058774 1.0067409 -6.878936 -388.65664 0 1808000 -388.65665 -388.65665 0.077768269 0.34785683 -0.23803854 0.12348652 -388.65665 0 1808100 -388.65665 -388.65665 0.21404342 0.10413024 0.39358175 0.14441828 -388.65665 0 1808200 -388.65665 -388.65665 0.0038960808 0.0032728547 0.0040870542 0.0043283336 -388.65665 0 1808300 -388.65665 -388.65665 1.8931871e-06 -0.0045383899 -0.00068528117 0.0052293506 -388.65665 0 1808400 -388.65665 -388.65665 0.0010070865 0.0010492527 0.00093399815 0.0010380088 -388.65665 0 1808419 -388.65665 -388.65665 -5.5589441e-06 -4.4732528e-06 1.4597091e-05 -2.680067e-05 -388.65665 0 Loop time of 0.434849 on 1 procs for 633 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 = -388.655718382 -388.656650426 -388.656650426 Force two-norm initial, final = 0.363141 1.05911e-07 Force max component initial, final = 0.271687 3.21856e-08 Final line search alpha, max atom move = 1 3.21856e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35084 | 0.35084 | 0.35084 | 0.0 | 80.68 Neigh | 0.019831 | 0.019831 | 0.019831 | 0.0 | 4.56 Comm | 0.015506 | 0.015506 | 0.015506 | 0.0 | 3.57 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.15 Other | | 0.0479 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1808419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808419 -388.62804 -388.62804 -204.40312 -239.08154 -74.121253 -300.00657 -388.62804 0 1808500 -388.63011 -388.63011 0.021077235 -15.24539 3.369437 11.939185 -388.63011 0 1808600 -388.63017 -388.63017 1.6003737 -0.08916355 3.8167514 1.0735332 -388.63017 0 1808700 -388.63017 -388.63017 1.0355644 2.3440748 0.60386446 0.15875395 -388.63017 0 1808800 -388.63017 -388.63017 -0.22763022 -0.076767922 -0.28740866 -0.31871408 -388.63017 0 1808900 -388.63017 -388.63017 -0.26544983 -0.15082901 -0.45167776 -0.19384271 -388.63017 0 1809000 -388.63017 -388.63017 -0.20320486 -0.17173039 -0.28772859 -0.15015561 -388.63017 0 1809100 -388.63017 -388.63017 -0.12155976 0.092330284 -0.31877767 -0.13823189 -388.63017 0 1809200 -388.63017 -388.63017 -0.36475478 -0.29393491 -0.54534136 -0.25498806 -388.63017 0 1809300 -388.63017 -388.63017 -0.0081829063 -0.011410263 -0.0053147449 -0.0078237113 -388.63017 0 1809400 -388.63017 -388.63017 -0.072351651 -0.080776946 -0.049229433 -0.087048575 -388.63017 0 1809500 -388.63017 -388.63017 0.023400978 0.031280118 0.018081246 0.020841569 -388.63017 0 1809600 -388.63017 -388.63017 0.00054945608 0.00053454469 0.0008849636 0.00022885996 -388.63017 0 1809700 -388.63017 -388.63017 9.8807429e-05 0.00010044925 9.3148602e-05 0.00010282443 -388.63017 0 1809772 -388.63017 -388.63017 2.4529496e-07 1.35514e-08 -9.3310304e-08 8.156438e-07 -388.63017 0 Loop time of 1.18048 on 1 procs for 1353 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 = -388.628043408 -388.630170525 -388.630170525 Force two-norm initial, final = 0.475928 1.75234e-09 Force max component initial, final = 0.360186 9.79086e-10 Final line search alpha, max atom move = 1 9.79086e-10 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99182 | 0.99182 | 0.99182 | 0.0 | 84.02 Neigh | 0.018262 | 0.018262 | 0.018262 | 0.0 | 1.55 Comm | 0.030402 | 0.030402 | 0.030402 | 0.0 | 2.58 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.11 Other | | 0.1384 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1809772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809772 -388.60411 -388.60411 -358.10632 -518.29241 -81.576694 -474.44987 -388.60411 0 1809800 -388.60864 -388.60864 12.494844 21.913645 -14.203439 29.774326 -388.60864 0 1809900 -388.61017 -388.61017 57.783852 49.500802 47.877356 75.973399 -388.61017 0 1810000 -388.6103 -388.6103 -0.50296047 -0.75665248 -0.056964994 -0.69526393 -388.6103 0 1810100 -388.6103 -388.6103 0.27782734 1.1625143 -0.097983962 -0.23104834 -388.6103 0 1810200 -388.6103 -388.6103 -0.014860078 0.027284652 -0.13587184 0.064006958 -388.6103 0 1810300 -388.6103 -388.6103 0.0094172475 0.011211186 0.0095516753 0.0074888811 -388.6103 0 1810400 -388.6103 -388.6103 0.00069126981 0.00020337076 0.0036939666 -0.0018235279 -388.6103 0 1810500 -388.6103 -388.6103 0.0018805321 0.0063276789 0.0080016467 -0.0086877292 -388.6103 0 1810600 -388.6103 -388.6103 -1.308391e-05 2.7406658e-05 -4.5041871e-05 -2.1616519e-05 -388.6103 0 1810614 -388.6103 -388.6103 -1.2884281e-06 2.9849448e-06 -1.0156203e-05 3.3059743e-06 -388.6103 0 Loop time of 0.864136 on 1 procs for 842 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604110115 -388.610300865 -388.610300865 Force two-norm initial, final = 0.858858 5.21522e-08 Force max component initial, final = 0.62186 1.21694e-08 Final line search alpha, max atom move = 1 1.21694e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66598 | 0.66598 | 0.66598 | 0.0 | 77.07 Neigh | 0.091791 | 0.091791 | 0.091791 | 0.0 | 10.62 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 2.26 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.08587 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 95 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 : 1810614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810614 -388.59619 -388.59619 -317.01999 -390.7464 -77.763727 -482.54983 -388.59619 0 1810700 -388.63652 -388.63652 281.46988 323.00144 -15.657225 537.06542 -388.63652 0 1810800 -388.63878 -388.63878 -2.1936147 -1.5309682 -2.4560842 -2.5937916 -388.63878 0 1810900 -388.63902 -388.63902 4.0140287 14.257769 4.0174278 -6.2331106 -388.63902 0 1811000 -388.63904 -388.63904 -0.87586365 -2.2683158 0.43053598 -0.78981112 -388.63904 0 1811100 -388.63904 -388.63904 -1.3195406 -1.9128441 -0.4904782 -1.5552996 -388.63904 0 1811200 -388.63904 -388.63904 -0.08072939 0.043382511 -0.00065977884 -0.2849109 -388.63904 0 1811300 -388.63904 -388.63904 -0.68857815 -0.79507114 -0.93017593 -0.34048736 -388.63904 0 1811400 -388.63904 -388.63904 0.0022350525 -0.0046488385 0.019519088 -0.0081650915 -388.63904 0 1811500 -388.63904 -388.63904 -0.0073051909 -0.038847178 0.014894823 0.0020367817 -388.63904 0 1811600 -388.63904 -388.63904 0.0016455627 0.0033155097 -0.0032656098 0.0048867883 -388.63904 0 1811700 -388.63904 -388.63904 -0.0072384796 -0.0077236761 -0.007750301 -0.0062414618 -388.63904 0 1811755 -388.63904 -388.63904 -1.5231563e-06 4.9847212e-06 -1.1226389e-06 -8.4315512e-06 -388.63904 0 Loop time of 0.971339 on 1 procs for 1141 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 = -388.596186821 -388.639038316 -388.639038316 Force two-norm initial, final = 0.763234 5.54838e-08 Force max component initial, final = 0.57834 1.48377e-08 Final line search alpha, max atom move = 1 1.48377e-08 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75265 | 0.75265 | 0.75265 | 0.0 | 77.49 Neigh | 0.081382 | 0.081382 | 0.081382 | 0.0 | 8.38 Comm | 0.05568 | 0.05568 | 0.05568 | 0.0 | 5.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.12 Other | | 0.08032 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 190 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811755 -388.68693 -388.68693 -488.0413 -411.23983 -235.6508 -817.23327 -388.68693 0 1811800 -388.7007 -388.7007 -8.5632932 -17.201346 3.3101838 -11.798717 -388.7007 0 1811900 -388.70175 -388.70175 -0.28821759 0.19710279 -0.6515425 -0.41021305 -388.70175 0 1812000 -388.70177 -388.70177 -0.29853893 -0.3397551 -0.29249062 -0.26337106 -388.70177 0 1812100 -388.70177 -388.70177 1.8391101 2.5534694 1.2740511 1.6898098 -388.70177 0 1812200 -388.70177 -388.70177 0.069045263 0.10676954 0.0028415256 0.097524726 -388.70177 0 1812296 -388.70177 -388.70177 0.0029345459 0.0051050336 0.00019130326 0.0035073009 -388.70177 0 Loop time of 0.451594 on 1 procs for 541 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 = -388.686925546 -388.701769245 -388.701769245 Force two-norm initial, final = 1.15599 7.41204e-06 Force max component initial, final = 0.976104 6.08962e-06 Final line search alpha, max atom move = 1 6.08962e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35657 | 0.35657 | 0.35657 | 0.0 | 78.96 Neigh | 0.035579 | 0.035579 | 0.035579 | 0.0 | 7.88 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 5.26 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.03512 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812296 -388.77856 -388.77856 -395.52611 -348.99817 -176.8548 -660.72537 -388.77856 0 1812300 -388.78273 -388.78273 -634.75843 -668.03972 -1373.4561 137.2205 -388.78273 0 1812400 -388.7905 -388.7905 -3.663669 -7.0859289 -5.4776328 1.5725546 -388.7905 0 1812500 -388.79065 -388.79065 -0.11965414 -0.21748028 0.039761722 -0.18124386 -388.79065 0 1812600 -388.79065 -388.79065 1.4372489 1.8938988 1.1597206 1.2581274 -388.79065 0 1812700 -388.79065 -388.79065 -0.02507597 -0.035884905 -0.026491307 -0.012851698 -388.79065 0 1812800 -388.79065 -388.79065 -0.00044079269 -0.0070702328 0.0047648646 0.00098299008 -388.79065 0 1812900 -388.79065 -388.79065 0.00012316435 0.00015461648 0.00010500604 0.00010987052 -388.79065 0 1812918 -388.79065 -388.79065 5.5338139e-05 5.8894724e-05 5.3206237e-05 5.3913455e-05 -388.79065 0 Loop time of 0.451326 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778556749 -388.790647866 -388.790647866 Force two-norm initial, final = 0.952033 1.23993e-07 Force max component initial, final = 0.788177 7.01865e-08 Final line search alpha, max atom move = 1 7.01865e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3356 | 0.3356 | 0.3356 | 0.0 | 74.36 Neigh | 0.0519 | 0.0519 | 0.0519 | 0.0 | 11.50 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 3.91 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.04546 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812918 -388.88521 -388.88521 -279.86965 -191.58145 -99.688346 -548.33914 -388.88521 0 1813000 -388.89544 -388.89544 -20.773707 -16.530492 -82.270845 36.480215 -388.89544 0 1813100 -388.8958 -388.8958 -2.7242135 -2.0899316 -4.1996448 -1.8830642 -388.8958 0 1813200 -388.89581 -388.89581 -0.26860419 0.06694493 -0.72976961 -0.14298789 -388.89581 0 1813300 -388.89581 -388.89581 -0.042255833 -0.02043651 -0.047024269 -0.059306719 -388.89581 0 1813400 -388.89581 -388.89581 -0.04162487 -0.024432955 -0.090433383 -0.010008272 -388.89581 0 1813500 -388.89581 -388.89581 -0.0018129845 -0.0038715821 0.016507471 -0.018074842 -388.89581 0 1813600 -388.89581 -388.89581 0.00014572794 0.00023098788 0.0001098398 9.635614e-05 -388.89581 0 1813608 -388.89581 -388.89581 -0.00013659619 -1.2788247e-05 0.00015951575 -0.00055651608 -388.89581 0 Loop time of 0.47354 on 1 procs for 690 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 = -388.885212225 -388.895810987 -388.895810987 Force two-norm initial, final = 0.747374 7.01183e-07 Force max component initial, final = 0.653473 6.6341e-07 Final line search alpha, max atom move = 1 6.6341e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36848 | 0.36848 | 0.36848 | 0.0 | 77.81 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 7.94 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 3.70 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.13 Other | | 0.0492 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1813608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813608 -389.00517 -389.00517 -344.10583 -151.5787 -68.20224 -812.53655 -389.00517 0 1813700 -389.01765 -389.01765 -20.937085 -19.695667 -29.20299 -13.912598 -389.01765 0 1813800 -389.01796 -389.01796 -28.518934 -27.06394 -19.175284 -39.317577 -389.01796 0 1813900 -389.01799 -389.01799 -1.3344196 -0.74964717 -2.5523223 -0.70128942 -389.01799 0 1814000 -389.01799 -389.01799 0.061685115 -0.18261986 0.5722496 -0.20457439 -389.01799 0 1814100 -389.01799 -389.01799 -0.00041112972 -0.0010055395 0.00034690751 -0.00057475717 -389.01799 0 1814200 -389.01799 -389.01799 -0.00061905517 -0.00039725841 -0.00082062383 -0.00063928326 -389.01799 0 1814300 -389.01799 -389.01799 -2.8271042e-06 1.0338921e-05 -1.6050405e-05 -2.7698282e-06 -389.01799 0 1814400 -389.01799 -389.01799 -1.5416575e-08 2.9385763e-08 -8.5461696e-08 9.8262077e-09 -389.01799 0 1814500 -389.01799 -389.01799 2.0193724e-08 5.6372145e-09 2.6234966e-08 2.870899e-08 -389.01799 0 1814510 -389.01799 -389.01799 3.388975e-09 4.3175484e-09 5.2102377e-09 6.391388e-10 -389.01799 0 Loop time of 0.856993 on 1 procs for 902 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 = -389.005168402 -389.01798566 -389.01798566 Force two-norm initial, final = 1.02818 9.68253e-12 Force max component initial, final = 0.967427 6.19685e-12 Final line search alpha, max atom move = 1 6.19685e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61401 | 0.61401 | 0.61401 | 0.0 | 71.65 Neigh | 0.11035 | 0.11035 | 0.11035 | 0.0 | 12.88 Comm | 0.05063 | 0.05063 | 0.05063 | 0.0 | 5.91 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.11 Other | | 0.08095 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 126 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 : 1814510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814510 -389.14368 -389.14368 -418.16463 -283.6746 -155.51653 -815.30278 -389.14368 0 1814600 -389.15454 -389.15454 -0.89023213 2.4392246 -8.7794631 3.6695421 -389.15454 0 1814700 -389.15493 -389.15493 -0.51538541 -1.6262641 0.46532875 -0.38522088 -389.15493 0 1814800 -389.15494 -389.15494 -0.72197791 -0.82433479 -0.80714474 -0.53445419 -389.15494 0 1814900 -389.15494 -389.15494 1.2995598 1.9489986 1.9698473 -0.020166456 -389.15494 0 1815000 -389.15494 -389.15494 0.029093335 0.028712098 0.015685166 0.042882741 -389.15494 0 1815100 -389.15494 -389.15494 0.22721339 0.15695618 0.30597155 0.21871245 -389.15494 0 1815200 -389.15494 -389.15494 0.0022446345 0.0053115185 0.0043293487 -0.0029069637 -389.15494 0 1815300 -389.15494 -389.15494 -0.0015562384 -0.0010896451 -0.0022846604 -0.0012944097 -389.15494 0 1815345 -389.15494 -389.15494 1.4721775e-05 -8.747719e-06 6.5450633e-05 -1.2537588e-05 -389.15494 0 Loop time of 0.689625 on 1 procs for 835 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 = -389.143676155 -389.154941112 -389.154941112 Force two-norm initial, final = 1.09126 3.36437e-07 Force max component initial, final = 0.969799 7.77941e-08 Final line search alpha, max atom move = 1 7.77941e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57235 | 0.57235 | 0.57235 | 0.0 | 82.99 Neigh | 0.036623 | 0.036623 | 0.036623 | 0.0 | 5.31 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 3.00 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.11 Other | | 0.05904 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 1815345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815345 -389.28515 -389.28515 -272.62546 -87.712623 -68.304725 -661.85902 -389.28515 0 1815400 -389.29244 -389.29244 2.9368066 -1.7909868 -11.143679 21.745086 -389.29244 0 1815500 -389.29286 -389.29286 4.5347125 -2.3575429 13.734552 2.2271286 -389.29286 0 1815600 -389.29288 -389.29288 1.2241123 0.14400478 1.8814536 1.6468784 -389.29288 0 1815700 -389.29288 -389.29288 0.24969643 -0.30117645 1.2236182 -0.17335246 -389.29288 0 1815800 -389.29289 -389.29289 0.88007259 0.20367924 0.95574121 1.4807973 -389.29289 0 1815900 -389.29289 -389.29289 0.45113059 1.0841043 0.21549231 0.053795191 -389.29289 0 1816000 -389.29289 -389.29289 0.41153067 0.25780859 1.0790016 -0.10221812 -389.29289 0 1816100 -389.29289 -389.29289 -0.020547517 -0.034840031 -0.010148179 -0.016654341 -389.29289 0 1816200 -389.29289 -389.29289 3.9259263e-06 1.5062165e-05 -5.1501354e-06 1.8657491e-06 -389.29289 0 1816300 -389.29289 -389.29289 -1.2346998e-07 -6.8744044e-07 4.1597246e-06 -3.8426941e-06 -389.29289 0 1816400 -389.29289 -389.29289 -8.8206326e-09 -1.8318156e-08 -6.5393243e-09 -1.6044173e-09 -389.29289 0 1816500 -389.29289 -389.29289 1.5187488e-09 2.5100675e-09 -5.5064834e-10 2.5968273e-09 -389.29289 0 Loop time of 0.753363 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285145891 -389.292887924 -389.292887924 Force two-norm initial, final = 0.848071 5.92919e-12 Force max component initial, final = 0.786661 3.08712e-12 Final line search alpha, max atom move = 1 3.08712e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61005 | 0.61005 | 0.61005 | 0.0 | 80.98 Neigh | 0.035376 | 0.035376 | 0.035376 | 0.0 | 4.70 Comm | 0.026727 | 0.026727 | 0.026727 | 0.0 | 3.55 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.15 Other | | 0.0799 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 104 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 : 1816500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816500 -389.41377 -389.41377 -155.9726 60.65467 -10.129489 -518.44298 -389.41377 0 1816600 -389.41904 -389.41904 -24.017131 -32.028334 -15.993966 -24.029093 -389.41904 0 1816700 -389.4191 -389.4191 -0.81953075 -0.47707956 -1.1103395 -0.87117322 -389.4191 0 1816800 -389.4191 -389.4191 -0.17040562 -0.10510147 -0.27023789 -0.1358775 -389.4191 0 1816900 -389.4191 -389.4191 -0.53841308 -0.40020421 -0.47013516 -0.74489986 -389.4191 0 1817000 -389.4191 -389.4191 -0.066604315 -0.12695733 -0.15082993 0.077974309 -389.4191 0 1817100 -389.4191 -389.4191 -0.08560176 -0.079207086 -0.15050256 -0.027095638 -389.4191 0 1817200 -389.4191 -389.4191 -0.075134837 -0.20719674 -0.089367523 0.071159752 -389.4191 0 1817244 -389.4191 -389.4191 -0.0026365963 0.00018145391 -0.010028009 0.0019367661 -389.4191 0 Loop time of 0.701872 on 1 procs for 744 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413771737 -389.419101862 -389.419101862 Force two-norm initial, final = 0.666001 1.65197e-05 Force max component initial, final = 0.615898 1.19096e-05 Final line search alpha, max atom move = 1 1.19096e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54274 | 0.54274 | 0.54274 | 0.0 | 77.33 Neigh | 0.058153 | 0.058153 | 0.058153 | 0.0 | 8.29 Comm | 0.017616 | 0.017616 | 0.017616 | 0.0 | 2.51 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.08255 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 90 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 : 1817244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817244 -389.52012 -389.52012 -111.31067 96.421124 7.7362795 -438.08943 -389.52012 0 1817300 -389.52329 -389.52329 1.1192826 4.5836984 -2.0906966 0.86484597 -389.52329 0 1817400 -389.52337 -389.52337 1.4079552 0.67220634 1.5757978 1.9758613 -389.52337 0 1817500 -389.52337 -389.52337 0.14720473 1.1154186 -0.78424048 0.11043604 -389.52337 0 1817600 -389.52337 -389.52337 0.97976121 0.90730796 1.4096561 0.62231962 -389.52337 0 1817700 -389.52337 -389.52337 -0.0044631507 -0.025758216 0.058087837 -0.045719073 -389.52337 0 1817800 -389.52337 -389.52337 0.00023372822 0.0002466105 0.00014159734 0.00031297681 -389.52337 0 1817900 -389.52337 -389.52337 -2.3582078e-06 -8.3849521e-07 -2.7444512e-06 -3.4916769e-06 -389.52337 0 1818000 -389.52337 -389.52337 -6.9186864e-07 -6.8683794e-07 -6.996819e-07 -6.8908609e-07 -389.52337 0 1818034 -389.52337 -389.52337 3.7398704e-09 5.7986176e-08 -9.6348007e-08 4.9581442e-08 -389.52337 0 Loop time of 0.57666 on 1 procs for 790 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 = -389.520116901 -389.523372223 -389.523372223 Force two-norm initial, final = 0.567244 1.46809e-10 Force max component initial, final = 0.520278 1.14407e-10 Final line search alpha, max atom move = 1 1.14407e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48146 | 0.48146 | 0.48146 | 0.0 | 83.49 Neigh | 0.015915 | 0.015915 | 0.015915 | 0.0 | 2.76 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 3.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.12 Other | | 0.06093 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 1818034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818034 -389.59575 -389.59575 -118.55362 39.166165 29.453063 -424.28008 -389.59575 0 1818100 -389.59774 -389.59774 1.4644994 1.8247715 2.7157257 -0.14699901 -389.59774 0 1818200 -389.59779 -389.59779 -1.4598616 -3.517525 -1.5956001 0.73354032 -389.59779 0 1818300 -389.59779 -389.59779 -1.4140442 -0.14248869 -1.0974081 -3.0022357 -389.59779 0 1818400 -389.59779 -389.59779 0.25371151 2.061036 3.7127749 -5.0126764 -389.59779 0 1818500 -389.59779 -389.59779 0.0051735051 0.12884629 0.14299566 -0.25632143 -389.59779 0 1818600 -389.59779 -389.59779 -0.040825536 0.051146479 -0.076257798 -0.097365288 -389.59779 0 1818700 -389.59779 -389.59779 0.0012036303 0.048710381 -0.071153312 0.026053822 -389.59779 0 1818800 -389.59779 -389.59779 0.0020125676 0.0026844212 0.0015853008 0.0017679809 -389.59779 0 1818900 -389.59779 -389.59779 1.7973052e-06 1.9248913e-05 -4.2426788e-05 2.8569791e-05 -389.59779 0 1819000 -389.59779 -389.59779 -3.543437e-07 -3.7299062e-07 -3.9798777e-07 -2.920527e-07 -389.59779 0 1819100 -389.59779 -389.59779 7.2949216e-09 6.912571e-09 2.5921639e-09 1.238003e-08 -389.59779 0 1819144 -389.59779 -389.59779 5.0275186e-09 6.3141789e-09 4.6943702e-09 4.0740066e-09 -389.59779 0 Loop time of 0.753811 on 1 procs for 1110 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 = -389.595749587 -389.597792866 -389.597792866 Force two-norm initial, final = 0.524639 1.20403e-11 Force max component initial, final = 0.503796 7.49459e-12 Final line search alpha, max atom move = 1 7.49459e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59755 | 0.59755 | 0.59755 | 0.0 | 79.27 Neigh | 0.019596 | 0.019596 | 0.019596 | 0.0 | 2.60 Comm | 0.047768 | 0.047768 | 0.047768 | 0.0 | 6.34 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.14 Other | | 0.08768 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 64 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 : 1819144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819144 -389.6403 -389.6403 -76.977303 -38.969822 37.938479 -229.90057 -389.6403 0 1819200 -389.64084 -389.64084 10.670359 13.483841 4.2319389 14.295297 -389.64084 0 1819300 -389.64085 -389.64085 -1.0033394 -1.1150202 -0.70787912 -1.187119 -389.64085 0 1819400 -389.64085 -389.64085 -0.17539842 -0.11217695 0.16154671 -0.57556503 -389.64085 0 1819500 -389.64085 -389.64085 -0.30063509 -0.40757666 -0.84949476 0.35516616 -389.64085 0 1819600 -389.64085 -389.64085 -0.002019731 -0.030085866 0.011693124 0.012333549 -389.64085 0 1819700 -389.64085 -389.64085 -0.00036320597 -0.00060926288 7.3508904e-05 -0.00055386393 -389.64085 0 1819800 -389.64085 -389.64085 -3.0174573e-07 4.4479359e-07 -2.1394101e-07 -1.1360898e-06 -389.64085 0 1819900 -389.64085 -389.64085 5.6294482e-10 9.7098727e-10 -7.9019655e-09 8.6198127e-09 -389.64085 0 1820000 -389.64085 -389.64085 3.8762119e-09 9.3141443e-09 -5.80109e-10 2.8946003e-09 -389.64085 0 1820025 -389.64085 -389.64085 -2.0889425e-08 -2.5735718e-08 -1.7185089e-08 -1.9747467e-08 -389.64085 0 Loop time of 0.671627 on 1 procs for 881 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 = -389.640304355 -389.640852892 -389.640852892 Force two-norm initial, final = 0.287887 4.41684e-11 Force max component initial, final = 0.272943 3.05497e-11 Final line search alpha, max atom move = 1 3.05497e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54349 | 0.54349 | 0.54349 | 0.0 | 80.92 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 2.68 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 5.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.13 Other | | 0.07369 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1820025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820025 -389.65743 -389.65743 -20.972573 -52.428895 55.505168 -65.993992 -389.65743 0 1820100 -389.65747 -389.65747 0.2074692 0.75845581 -0.029204141 -0.10684408 -389.65747 0 1820200 -389.65747 -389.65747 0.040513326 0.03036349 0.030728585 0.060447902 -389.65747 0 1820300 -389.65747 -389.65747 0.0060635516 0.023595829 0.045540859 -0.050946033 -389.65747 0 1820395 -389.65747 -389.65747 -0.01021701 -0.0051154217 -0.0081177192 -0.01741789 -389.65747 0 Loop time of 0.247706 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657427333 -389.657469676 -389.657469676 Force two-norm initial, final = 0.120872 2.36366e-05 Force max component initial, final = 0.078341 2.06776e-05 Final line search alpha, max atom move = 1 2.06776e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20471 | 0.20471 | 0.20471 | 0.0 | 82.64 Neigh | 0.0061433 | 0.0061433 | 0.0061433 | 0.0 | 2.48 Comm | 0.0086765 | 0.0086765 | 0.0086765 | 0.0 | 3.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.15 Other | | 0.02773 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 1820395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820395 -389.65227 -389.65227 3.903064 -71.182084 64.376667 18.514609 -389.65227 0 1820400 -389.65228 -389.65228 -2.3191972 -9.9624606 4.0496693 -1.0448002 -389.65228 0 1820500 -389.65228 -389.65228 -0.03972359 -0.035690438 -0.043821807 -0.039658526 -389.65228 0 1820600 -389.65228 -389.65228 -0.0002410978 -0.0013768608 0.00027156356 0.00038200384 -389.65228 0 1820700 -389.65228 -389.65228 5.5204693e-05 5.3909631e-05 0.00011479049 -3.0860401e-06 -389.65228 0 1820800 -389.65228 -389.65228 2.2043844e-07 1.2484415e-07 1.3265638e-07 4.0381479e-07 -389.65228 0 1820900 -389.65228 -389.65228 2.2149366e-09 1.3611913e-08 6.0491814e-10 -7.5720219e-09 -389.65228 0 1821000 -389.65228 -389.65228 2.3880177e-09 2.7257733e-09 -2.5337165e-09 6.9719964e-09 -389.65228 0 1821039 -389.65228 -389.65228 -1.9856338e-09 -5.4578743e-10 -3.1605433e-09 -2.2505707e-09 -389.65228 0 Loop time of 0.599933 on 1 procs for 644 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 = -389.652267783 -389.652278301 -389.652278301 Force two-norm initial, final = 0.116091 7.44884e-12 Force max component initial, final = 0.0844975 3.75143e-12 Final line search alpha, max atom move = 1 3.75143e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47177 | 0.47177 | 0.47177 | 0.0 | 78.64 Neigh | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.14 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 4.15 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.1017 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1821039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821039 -389.63193 -389.63193 17.318949 -95.092324 68.76319 78.285981 -389.63193 0 1821100 -389.63199 -389.63199 0.87414127 2.4509015 -2.0537711 2.2252934 -389.63199 0 1821200 -389.63199 -389.63199 0.011075493 1.1798125 -0.56318273 -0.58340333 -389.63199 0 1821300 -389.63199 -389.63199 -0.019882609 -0.031409355 -0.014719541 -0.013518931 -389.63199 0 1821331 -389.63199 -389.63199 0.019975432 0.027552851 0.015232151 0.017141294 -389.63199 0 Loop time of 0.176956 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 = -389.631930263 -389.631986148 -389.631986148 Force two-norm initial, final = 0.168174 5.7336e-05 Force max component initial, final = 0.112881 3.27127e-05 Final line search alpha, max atom move = 1 3.27127e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14837 | 0.14837 | 0.14837 | 0.0 | 83.85 Neigh | 0.003432 | 0.003432 | 0.003432 | 0.0 | 1.94 Comm | 0.0060141 | 0.0060141 | 0.0060141 | 0.0 | 3.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.15 Other | | 0.01883 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1821331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821331 -389.60333 -389.60333 -9.9696506 -174.31046 48.116651 96.284855 -389.60333 0 1821400 -389.60341 -389.60341 -1.7138466 -3.8498116 -0.9332663 -0.3584619 -389.60341 0 1821500 -389.60341 -389.60341 -0.3978803 -0.047347685 -1.3775515 0.23125829 -389.60341 0 1821600 -389.60341 -389.60341 -0.98129242 -0.64267422 -1.785802 -0.51540103 -389.60341 0 1821700 -389.60341 -389.60341 -2.1698395 1.4450489 -3.6338219 -4.3207456 -389.60341 0 1821800 -389.60341 -389.60341 -0.022307032 -0.017847005 -0.01642436 -0.032649732 -389.60341 0 1821900 -389.60341 -389.60341 -0.00022589241 0.00069126677 0.0010381338 -0.0024070778 -389.60341 0 1822000 -389.60341 -389.60341 -8.6727181e-06 -8.7100379e-06 -9.5479185e-06 -7.7601978e-06 -389.60341 0 1822100 -389.60341 -389.60341 -1.4341447e-08 6.8982557e-08 2.1859127e-07 -3.3059817e-07 -389.60341 0 1822165 -389.60341 -389.60341 -2.1398845e-08 -1.3910122e-08 -2.1342506e-08 -2.8943906e-08 -389.60341 0 Loop time of 0.605201 on 1 procs for 834 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 = -389.603326536 -389.603409804 -389.603409804 Force two-norm initial, final = 0.243623 5.29052e-11 Force max component initial, final = 0.206923 3.43539e-11 Final line search alpha, max atom move = 1 3.43539e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50679 | 0.50679 | 0.50679 | 0.0 | 83.74 Neigh | 0.0042868 | 0.0042868 | 0.0042868 | 0.0 | 0.71 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 2.93 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.016942 | 0.016942 | 0.016942 | 0.0 | 2.80 Other | | 0.0593 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 14 Dangerous builds = 7 All done Total wall time: 0:23:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, 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 -388.29546 -388.29546 2977.6156 13.311614 13.311614 8906.2235 -388.29546 0 100 -389.17817 -389.17817 -37.911046 -79.099356 -79.099357 44.465574 -389.17817 0 200 -389.2629 -389.2629 -390.91989 -312.83342 -312.73164 -547.1946 -389.2629 0 300 -389.27052 -389.27052 25.393419 -17.325317 94.067862 -0.56228761 -389.27052 0 400 -389.2718 -389.2718 -3.1070371 -15.292285 5.8129173 0.15825601 -389.2718 0 500 -389.27181 -389.27181 2.4512816 1.4482702 0.75014558 5.1554288 -389.27181 0 600 -389.27181 -389.27181 0.42082595 0.0095015446 0.85479474 0.39818155 -389.27181 0 700 -389.27181 -389.27181 0.39816288 0.86755783 -0.21932562 0.54625644 -389.27181 0 800 -389.27181 -389.27181 -0.01582374 -0.11730208 -0.1009563 0.17078717 -389.27181 0 900 -389.27181 -389.27181 -0.057467505 -0.035108764 -0.069849175 -0.067444578 -389.27181 0 1000 -389.27181 -389.27181 -0.0018472393 0.004196315 -0.00026771699 -0.0094703159 -389.27181 0 1100 -389.27181 -389.27181 0.00046950025 0.00054075215 0.00039929204 0.00046845657 -389.27181 0 1200 -389.27181 -389.27181 -8.57894e-08 2.748361e-07 -6.1695755e-07 8.4753251e-08 -389.27181 0 1258 -389.27181 -389.27181 2.8873939e-09 4.5896739e-09 5.2111721e-09 -1.1386644e-09 -389.27181 0 Loop time of 1.87634 on 1 procs for 1258 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 = -388.295456855 -389.27180949 -389.27180949 Force two-norm initial, final = 11.5079 1.43196e-11 Force max component initial, final = 10.5674 6.22308e-12 Final line search alpha, max atom move = 1 6.22308e-12 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 66.23 Neigh | 0.32564 | 0.32564 | 0.32564 | 0.0 | 17.36 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 5.85 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1981 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 384 Dangerous builds = 278 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 -389.01123 -389.01123 -1763.2791 -1470.5608 -1447.2158 -2372.0607 -389.01123 0 1300 -389.57075 -389.57075 470.49259 326.99552 748.69038 335.79186 -389.57075 0 1400 -389.635 -389.635 -16.617812 1.8233376 -50.230408 -1.4463648 -389.635 0 1500 -389.65722 -389.65722 -52.285683 -326.79445 181.88267 -11.945272 -389.65722 0 1600 -389.65795 -389.65795 11.867185 21.339402 2.6228436 11.639311 -389.65795 0 1700 -389.658 -389.658 -0.46785317 -0.67079327 0.69876463 -1.4315309 -389.658 0 1800 -389.65801 -389.65801 -0.028010931 0.28047225 -0.080901363 -0.28360368 -389.65801 0 1900 -389.65801 -389.65801 1.513231 2.0493038 1.2221839 1.2682053 -389.65801 0 2000 -389.65801 -389.65801 -0.10359399 0.51129771 -0.21119743 -0.61088225 -389.65801 0 2100 -389.65801 -389.65801 -0.027507969 -0.11875403 -0.010508861 0.046738986 -389.65801 0 2200 -389.65801 -389.65801 -0.064575978 -0.055243865 -0.039399208 -0.099084859 -389.65801 0 2300 -389.65801 -389.65801 -0.022459452 -0.035259768 -0.021622984 -0.010495605 -389.65801 0 2391 -389.65801 -389.65801 -0.026902403 -0.023398698 -0.054247825 -0.0030606846 -389.65801 0 Loop time of 0.933487 on 1 procs for 1133 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 = -389.011225391 -389.658011824 -389.658011824 Force two-norm initial, final = 3.87501 7.22751e-05 Force max component initial, final = 2.83129 6.43882e-05 Final line search alpha, max atom move = 1 6.43882e-05 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66402 | 0.66402 | 0.66402 | 0.0 | 71.13 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 12.62 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 3.70 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1169 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 245 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -389.65774 -389.65774 0.11598043 -10.7674 10.219665 0.89567645 -389.65774 0 2400 -389.65774 -389.65774 0.010583618 0.0062003139 0.026145104 -0.00059456339 -389.65774 0 2500 -389.65774 -389.65774 0.00271398 0.0036478447 0.0048734013 -0.00037930593 -389.65774 0 2579 -389.65774 -389.65774 -0.0001201094 -0.00021349312 -0.00037943547 0.00023260038 -389.65774 0 Loop time of 0.130899 on 1 procs for 188 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 = -389.657738338 -389.657738538 -389.657738538 Force two-norm initial, final = 0.0176551 5.91465e-07 Force max component initial, final = 0.0127816 4.50406e-07 Final line search alpha, max atom move = 1 4.50406e-07 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11073 | 0.11073 | 0.11073 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044308 | 0.0044308 | 0.0044308 | 0.0 | 3.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.15 Other | | 0.01551 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2579 -389.65694 -389.65694 0.36971688 -11.74859 10.267743 2.5899973 -389.65694 0 2600 -389.65694 -389.65694 0.027884406 -0.063468116 0.1873036 -0.040182271 -389.65694 0 2700 -389.65694 -389.65694 -0.00051779051 -0.0036050638 -0.0073656604 0.0094173527 -389.65694 0 2800 -389.65694 -389.65694 -8.9591047e-06 2.0757926e-06 -6.4483936e-06 -2.2504713e-05 -389.65694 0 2900 -389.65694 -389.65694 5.9138082e-06 3.2446582e-06 3.2413496e-06 1.1255417e-05 -389.65694 0 3000 -389.65694 -389.65694 -1.8694576e-09 -9.0116166e-09 5.3429884e-09 -1.9397446e-09 -389.65694 0 3099 -389.65694 -389.65694 -8.4915659e-09 -1.1794436e-08 -3.9706079e-09 -9.7096541e-09 -389.65694 0 Loop time of 0.35339 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.656938349 -389.656938609 -389.656938609 Force two-norm initial, final = 0.018782 1.95142e-11 Force max component initial, final = 0.0139463 1.4001e-11 Final line search alpha, max atom move = 1 1.4001e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29938 | 0.29938 | 0.29938 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 3.44 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.15 Other | | 0.04123 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3099 -389.65564 -389.65564 0.85586349 -12.483865 10.578513 4.4729426 -389.65564 0 3100 -389.65564 -389.65564 -2.0456535 -2.0743396 -1.916065 -2.1465559 -389.65564 0 3200 -389.65564 -389.65564 -0.037038182 -0.0084656426 -0.041574423 -0.061074481 -389.65564 0 3214 -389.65564 -389.65564 -0.0069304256 0.0036626863 -0.037193416 0.012739453 -389.65564 0 Loop time of 0.0718122 on 1 procs for 115 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.655642468 -389.655642846 -389.655642846 Force two-norm initial, final = 0.0201569 5.77394e-05 Force max component initial, final = 0.0148191 4.41503e-05 Final line search alpha, max atom move = 1 4.41503e-05 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061114 | 0.061114 | 0.061114 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 3.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.15 Other | | 0.008114 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 3214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3214 -389.65388 -389.65388 1.3801313 -13.059847 10.859089 6.341152 -389.65388 0 3300 -389.65388 -389.65388 -0.00077704568 -0.0087756049 -0.01691509 0.023359558 -389.65388 0 3400 -389.65388 -389.65388 -0.0002046858 0.00017015993 -0.00016991382 -0.00061430353 -389.65388 0 3500 -389.65388 -389.65388 5.0626785e-05 6.789566e-05 3.7505234e-05 4.6479462e-05 -389.65388 0 3600 -389.65388 -389.65388 6.4872464e-08 1.2464761e-07 2.123641e-07 -1.4239431e-07 -389.65388 0 3700 -389.65388 -389.65388 2.1324061e-08 1.97094e-08 2.8332687e-08 1.5930094e-08 -389.65388 0 3800 -389.65388 -389.65388 4.7304023e-10 -3.949665e-09 7.2913448e-10 4.6396512e-09 -389.65388 0 3827 -389.65388 -389.65388 3.6937768e-09 5.9509268e-09 4.9011169e-09 2.2928665e-10 -389.65388 0 Loop time of 0.395905 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.653883572 -389.653884118 -389.653884118 Force two-norm initial, final = 0.0215603 1.54404e-11 Force max component initial, final = 0.0155029 7.06428e-12 Final line search alpha, max atom move = 1 7.06428e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33586 | 0.33586 | 0.33586 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 3.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.16 Other | | 0.04563 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 3827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3827 -389.6517 -389.6517 1.910295 -13.510911 11.136576 8.1052206 -389.6517 0 3900 -389.6517 -389.6517 -0.034838628 -0.01554465 -0.044893298 -0.044077935 -389.6517 0 3985 -389.6517 -389.6517 -0.00042147738 -0.00066293583 -0.00050517778 -9.6318534e-05 -389.6517 0 Loop time of 0.137677 on 1 procs for 158 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.651695113 -389.651695861 -389.651695861 Force two-norm initial, final = 0.0229639 2.10411e-06 Force max component initial, final = 0.0160383 7.86967e-07 Final line search alpha, max atom move = 1 7.86967e-07 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11084 | 0.11084 | 0.11084 | 0.0 | 80.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039623 | 0.0039623 | 0.0039623 | 0.0 | 2.88 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.13 Other | | 0.02268 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 3985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3985 -389.64911 -389.64911 2.4203698 -13.826795 11.291806 9.7960983 -389.64911 0 4000 -389.64911 -389.64911 0.0062954596 -0.047799891 0.091243084 -0.024556813 -389.64911 0 4100 -389.64911 -389.64911 0.013627144 0.0038379366 0.024470826 0.012572668 -389.64911 0 4200 -389.64911 -389.64911 0.014205284 0.0070058761 0.020253585 0.015356392 -389.64911 0 4300 -389.64911 -389.64911 0.0020403124 0.0029159242 0.004682529 -0.001477516 -389.64911 0 4400 -389.64911 -389.64911 0.00011850386 0.00016628255 -8.6053087e-05 0.00027528212 -389.64911 0 4500 -389.64911 -389.64911 1.1623343e-07 -1.9773744e-06 2.7490949e-06 -4.2302016e-07 -389.64911 0 4599 -389.64911 -389.64911 -3.6323484e-09 -9.0911517e-08 8.495943e-09 7.1518529e-08 -389.64911 0 Loop time of 0.846085 on 1 procs for 614 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 = -389.649111285 -389.649112265 -389.649112265 Force two-norm initial, final = 0.024256 1.40611e-10 Force max component initial, final = 0.0164133 1.07921e-10 Final line search alpha, max atom move = 1 1.07921e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72761 | 0.72761 | 0.72761 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03914 | 0.03914 | 0.03914 | 0.0 | 4.63 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.07856 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -389.64617 -389.64617 2.9279262 -14.001089 11.375554 11.409314 -389.64617 0 4600 -389.64617 -389.64617 -6.2207648 -7.7130169 -5.3235993 -5.6256783 -389.64617 0 4700 -389.64617 -389.64617 0.27324816 0.6185031 -0.24416356 0.44540495 -389.64617 0 4800 -389.64617 -389.64617 -0.035091522 0.040343183 -0.11828931 -0.027328439 -389.64617 0 4900 -389.64617 -389.64617 -0.0084667448 -0.016094227 0.066120133 -0.07542614 -389.64617 0 5000 -389.64617 -389.64617 0.0012740708 0.02457078 -0.0036622033 -0.017086365 -389.64617 0 5100 -389.64617 -389.64617 6.376133e-05 0.00029748343 -0.00011151216 5.3127263e-06 -389.64617 0 5161 -389.64617 -389.64617 -0.00015400448 -2.1533291e-05 -0.00025301253 -0.00018746764 -389.64617 0 Loop time of 0.605284 on 1 procs for 562 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 = -389.646166827 -389.646168062 -389.646168062 Force two-norm initial, final = 0.0254457 3.80626e-07 Force max component initial, final = 0.0166203 3.00341e-07 Final line search alpha, max atom move = 1 3.00341e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46868 | 0.46868 | 0.46868 | 0.0 | 77.43 Neigh | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.15 Comm | 0.038644 | 0.038644 | 0.038644 | 0.0 | 6.38 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.09633 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 5161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5161 -389.6429 -389.6429 3.4596163 -13.980241 11.392823 12.966267 -389.6429 0 5200 -389.6429 -389.6429 -0.042244293 -0.30329899 -0.17143859 0.34800471 -389.6429 0 5300 -389.6429 -389.6429 -0.013713389 -0.016569966 -0.01133121 -0.013238991 -389.6429 0 5400 -389.6429 -389.6429 -1.1304798e-05 -1.1774843e-06 7.3149922e-06 -4.0051902e-05 -389.6429 0 5500 -389.6429 -389.6429 -1.1662379e-06 -6.0901644e-07 2.0260309e-08 -2.9099576e-06 -389.6429 0 5600 -389.6429 -389.6429 3.9394346e-09 1.0949628e-08 6.2443038e-09 -5.3756284e-09 -389.6429 0 5700 -389.6429 -389.6429 -1.1029063e-09 2.0991698e-09 -2.4100321e-10 -5.1668856e-09 -389.6429 0 5703 -389.6429 -389.6429 -3.2429747e-08 -3.6501333e-08 -2.6097006e-08 -3.4690901e-08 -389.6429 0 Loop time of 0.403915 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64289708 -389.642898592 -389.642898592 Force two-norm initial, final = 0.0264999 6.7505e-11 Force max component initial, final = 0.0165956 4.33311e-11 Final line search alpha, max atom move = 1 4.33311e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33897 | 0.33897 | 0.33897 | 0.0 | 83.92 Neigh | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.40 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.16 Other | | 0.04855 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 5703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5703 -389.63934 -389.63934 3.6342771 -14.571039 11.255025 14.218845 -389.63934 0 5800 -389.63934 -389.63934 -0.31547671 -0.43189725 -0.12482643 -0.38970643 -389.63934 0 5900 -389.63934 -389.63934 -0.0048927672 0.0011346405 -0.01390832 -0.0019046226 -389.63934 0 5930 -389.63934 -389.63934 -0.0053774383 0.0084516093 -0.015910951 -0.0086729728 -389.63934 0 Loop time of 0.164644 on 1 procs for 227 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.63933712 -389.639338879 -389.639338879 Force two-norm initial, final = 0.0277625 2.78666e-05 Force max component initial, final = 0.017297 1.88875e-05 Final line search alpha, max atom move = 1 1.88875e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13625 | 0.13625 | 0.13625 | 0.0 | 82.76 Neigh | 0.002471 | 0.002471 | 0.002471 | 0.0 | 1.50 Comm | 0.0058427 | 0.0058427 | 0.0058427 | 0.0 | 3.55 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.15 Other | | 0.01979 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 5930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5930 -389.63552 -389.63552 2.8454433 -17.056744 10.808037 14.785036 -389.63552 0 6000 -389.63552 -389.63552 0.047230114 0.026974728 0.03438964 0.080325973 -389.63552 0 6100 -389.63552 -389.63552 0.0013040304 0.0025938957 -0.00069139849 0.002009594 -389.63552 0 6200 -389.63552 -389.63552 -0.0002794685 -0.00028770678 -0.00025523275 -0.00029546597 -389.63552 0 6290 -389.63552 -389.63552 -3.3633956e-07 -6.7008175e-06 5.8562531e-06 -1.6445429e-07 -389.63552 0 Loop time of 0.270607 on 1 procs for 360 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 = -389.635515043 -389.635516946 -389.635516946 Force two-norm initial, final = 0.0298445 1.06106e-08 Force max component initial, final = 0.0202479 7.9547e-09 Final line search alpha, max atom move = 1 7.9547e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22799 | 0.22799 | 0.22799 | 0.0 | 84.25 Neigh | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.33 Comm | 0.0091391 | 0.0091391 | 0.0091391 | 0.0 | 3.38 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.17 Other | | 0.03206 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 6290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6290 -389.63145 -389.63145 1.9538632 -19.679728 10.307368 15.23395 -389.63145 0 6300 -389.63146 -389.63146 0.63910343 0.69203131 0.64597289 0.57930608 -389.63146 0 6400 -389.63146 -389.63146 0.35747528 0.55995955 0.57350291 -0.061036625 -389.63146 0 6500 -389.63146 -389.63146 -0.23976576 -0.28925172 -0.12149562 -0.30854993 -389.63146 0 6600 -389.63146 -389.63146 -0.019951484 0.09157262 -0.0054998844 -0.14592719 -389.63146 0 6700 -389.63146 -389.63146 0.0031593956 0.0029327573 0.0072899917 -0.00074456214 -389.63146 0 6800 -389.63146 -389.63146 0.0015140072 0.0020507146 0.0015045638 0.00098674326 -389.63146 0 6895 -389.63146 -389.63146 -1.265994e-07 -1.6669907e-06 -1.1540001e-07 1.4025925e-06 -389.63146 0 Loop time of 0.522069 on 1 procs for 605 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 = -389.631453545 -389.631455549 -389.631455549 Force two-norm initial, final = 0.0320974 4.67111e-09 Force max component initial, final = 0.0233617 1.97894e-09 Final line search alpha, max atom move = 1 1.97894e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44048 | 0.44048 | 0.44048 | 0.0 | 84.37 Neigh | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.16 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 2.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.14 Other | | 0.06484 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 6895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6895 -389.62718 -389.62718 1.0434688 -22.214311 9.7367839 15.607934 -389.62718 0 6900 -389.62718 -389.62718 -1.2924987 0.11436998 -3.3831027 -0.60876349 -389.62718 0 7000 -389.62718 -389.62718 0.20939611 0.27108904 0.12459954 0.23249974 -389.62718 0 7100 -389.62718 -389.62718 0.12922385 0.099521903 0.1718984 0.11625125 -389.62718 0 7183 -389.62718 -389.62718 -0.035450297 -0.03690231 -0.039474941 -0.02997364 -389.62718 0 Loop time of 0.307376 on 1 procs for 288 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 = -389.627175642 -389.62717775 -389.62717775 Force two-norm initial, final = 0.0343458 8.91929e-05 Force max component initial, final = 0.0263705 4.68601e-05 Final line search alpha, max atom move = 1 4.68601e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25147 | 0.25147 | 0.25147 | 0.0 | 81.81 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.28 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 6.55 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.12 Other | | 0.0345 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 7183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7183 -389.6227 -389.6227 0.066385527 -24.708041 9.0559963 15.851202 -389.6227 0 7200 -389.62271 -389.62271 -3.4832639 -4.4668236 -2.1194748 -3.8634934 -389.62271 0 7300 -389.62271 -389.62271 0.011340497 -0.021056357 -0.046130366 0.10120821 -389.62271 0 7400 -389.62271 -389.62271 0.00016912006 0.00048393625 0.00011464533 -9.1221402e-05 -389.62271 0 7500 -389.62271 -389.62271 -5.672486e-05 -5.2058769e-05 -6.6134284e-05 -5.1981528e-05 -389.62271 0 7600 -389.62271 -389.62271 -1.0673087e-07 -7.4090441e-07 -7.4962642e-08 4.9567445e-07 -389.62271 0 7680 -389.62271 -389.62271 -7.019804e-09 5.3792893e-09 -3.3440994e-09 -2.3094602e-08 -389.62271 0 Loop time of 0.477924 on 1 procs for 497 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 = -389.622704659 -389.622706872 -389.622706872 Force two-norm initial, final = 0.0365617 2.99118e-11 Force max component initial, final = 0.0293309 2.7415e-11 Final line search alpha, max atom move = 1 2.7415e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37539 | 0.37539 | 0.37539 | 0.0 | 78.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012599 | 0.012599 | 0.012599 | 0.0 | 2.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.08926 | | | 18.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 7680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7680 -389.61806 -389.61806 -0.96369692 -27.17356 8.281089 16.00138 -389.61806 0 7700 -389.61807 -389.61807 0.42587156 0.4796994 0.29743292 0.50048236 -389.61807 0 7800 -389.61807 -389.61807 0.094304385 -0.064667032 0.16788346 0.17969672 -389.61807 0 7900 -389.61807 -389.61807 0.085600219 0.054215879 0.11592408 0.0866607 -389.61807 0 8000 -389.61807 -389.61807 0.077548475 0.018744146 0.2108664 0.0030348797 -389.61807 0 8100 -389.61807 -389.61807 0.0082826191 0.0094393355 0.0074941419 0.0079143798 -389.61807 0 8200 -389.61807 -389.61807 9.4464099e-05 0.00010860223 -0.00025362138 0.00042841145 -389.61807 0 8300 -389.61807 -389.61807 6.9552019e-07 1.4960149e-06 -3.7600626e-06 4.3506082e-06 -389.61807 0 8385 -389.61807 -389.61807 1.0623109e-08 1.1220296e-08 1.1347444e-08 9.3015853e-09 -389.61807 0 Loop time of 0.711476 on 1 procs for 705 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618064514 -389.618066767 -389.618066767 Force two-norm initial, final = 0.0387838 3.51174e-11 Force max component initial, final = 0.0322578 1.34704e-11 Final line search alpha, max atom move = 1 1.34704e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61253 | 0.61253 | 0.61253 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 3.58 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.12 Other | | 0.07248 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 8385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8385 -389.61328 -389.61328 -2.0407896 -29.651773 7.3949499 16.134455 -389.61328 0 8400 -389.61328 -389.61328 1.7708571 -2.8118309 6.4788204 1.6455818 -389.61328 0 8500 -389.61328 -389.61328 -0.13198285 -0.13969697 -0.12078654 -0.13546504 -389.61328 0 8600 -389.61328 -389.61328 0.0016883656 0.0012685267 0.0027223345 0.0010742355 -389.61328 0 8700 -389.61328 -389.61328 -9.3940401e-07 -4.015727e-07 -3.2006929e-06 7.8405358e-07 -389.61328 0 8800 -389.61328 -389.61328 -2.9758528e-07 1.3206316e-08 1.7676665e-08 -9.2363883e-07 -389.61328 0 8900 -389.61328 -389.61328 -1.2869742e-09 -3.9865649e-10 -2.2527138e-09 -1.2095524e-09 -389.61328 0 8925 -389.61328 -389.61328 2.3304858e-09 1.4362225e-09 3.1654617e-09 2.3897733e-09 -389.61328 0 Loop time of 0.53191 on 1 procs for 540 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 = -389.613280015 -389.613282334 -389.613282334 Force two-norm initial, final = 0.0410918 8.09777e-12 Force max component initial, final = 0.0351996 3.75767e-12 Final line search alpha, max atom move = 1 3.75767e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46138 | 0.46138 | 0.46138 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023177 | 0.023177 | 0.023177 | 0.0 | 4.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.0466 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor 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 : 8925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8925 -389.60838 -389.60838 -3.1499827 -32.049154 6.4349337 16.164272 -389.60838 0 9000 -389.60838 -389.60838 -0.34121469 -0.40309736 -0.18910246 -0.43144423 -389.60838 0 9100 -389.60838 -389.60838 -0.0011829386 0.015950921 -0.0076307556 -0.011868981 -389.60838 0 9117 -389.60838 -389.60838 0.012453273 0.015300886 0.012711629 0.009347304 -389.60838 0 Loop time of 0.202705 on 1 procs for 192 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 = -389.608376096 -389.608378475 -389.608378475 Force two-norm initial, final = 0.0433478 2.61595e-05 Force max component initial, final = 0.0380455 1.81644e-05 Final line search alpha, max atom move = 1 1.81644e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17955 | 0.17955 | 0.17955 | 0.0 | 88.58 Neigh | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.42 Comm | 0.0049851 | 0.0049851 | 0.0049851 | 0.0 | 2.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.12 Other | | 0.01704 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14469 ave 14469 max 14469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14469 Ave neighs/atom = 124.733 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 : 9117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9117 -389.60338 -389.60338 -4.4466958 -34.358383 5.2881222 15.730174 -389.60338 0 9200 -389.60338 -389.60338 0.066392899 0.18295694 -0.30237269 0.31859446 -389.60338 0 9300 -389.60338 -389.60338 -0.36221686 -0.37528306 -0.53286996 -0.17849755 -389.60338 0 9400 -389.60338 -389.60338 -0.17352911 -0.19170551 -0.1234545 -0.20542732 -389.60338 0 9500 -389.60338 -389.60338 0.084254637 0.11283482 0.065607809 0.074321283 -389.60338 0 9600 -389.60338 -389.60338 0.0030299439 0.0022780682 0.0031880436 0.0036237198 -389.60338 0 9700 -389.60338 -389.60338 4.4364262e-06 1.7001559e-06 -6.5042457e-06 1.8113368e-05 -389.60338 0 9720 -389.60338 -389.60338 -6.7684065e-08 -1.7962159e-07 -1.6794079e-07 1.4451019e-07 -389.60338 0 Loop time of 0.601328 on 1 procs for 603 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 = -389.603378468 -389.603380801 -389.603380801 Force two-norm initial, final = 0.0453396 1.37449e-09 Force max component initial, final = 0.0407867 2.59159e-10 Final line search alpha, max atom move = 1 2.59159e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 86.91 Neigh | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.11 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 3.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.12 Other | | 0.05364 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 9720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9720 -389.59831 -389.59831 -5.8458558 -36.714596 4.0731594 15.103869 -389.59831 0 9800 -389.59832 -389.59832 -0.03503952 -0.021566339 -0.038054502 -0.045497719 -389.59832 0 9900 -389.59832 -389.59832 -0.0019466451 -0.0028264629 -0.0034798728 0.00046640041 -389.59832 0 9950 -389.59832 -389.59832 0.00018343514 0.00080581895 0.00019621747 -0.000451731 -389.59832 0 Loop time of 0.227532 on 1 procs for 230 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 = -389.598312981 -389.598315256 -389.598315256 Force two-norm initial, final = 0.0474088 3.08229e-06 Force max component initial, final = 0.0435836 9.56618e-07 Final line search alpha, max atom move = 1 9.56618e-07 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19843 | 0.19843 | 0.19843 | 0.0 | 87.21 Neigh | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.74 Comm | 0.0061193 | 0.0061193 | 0.0061193 | 0.0 | 2.69 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.12 Other | | 0.02098 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 9950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9950 -389.5932 -389.5932 -7.2702775 -38.987604 2.9018742 14.274898 -389.5932 0 10000 -389.5932 -389.5932 0.2684007 0.27578331 0.32601768 0.20340112 -389.5932 0 10100 -389.5932 -389.5932 -0.034609931 -0.017696709 -0.023827417 -0.062305666 -389.5932 0 10200 -389.5932 -389.5932 -0.0010607967 0.008202445 -0.00077301661 -0.010611819 -389.5932 0 10287 -389.5932 -389.5932 4.1193781e-05 0.00025404999 0.00017686332 -0.00030733197 -389.5932 0 Loop time of 0.350746 on 1 procs for 337 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 = -389.593201894 -389.593204096 -389.593204096 Force two-norm initial, final = 0.0494337 8.95739e-07 Force max component initial, final = 0.0462816 3.64816e-07 Final line search alpha, max atom move = 1 3.64816e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31 | 0.31 | 0.31 | 0.0 | 88.38 Neigh | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.51 Comm | 0.0087612 | 0.0087612 | 0.0087612 | 0.0 | 2.50 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.12 Other | | 0.02972 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 10287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10287 -389.58806 -389.58806 -7.4482004 -39.42595 1.9648829 15.116466 -389.58806 0 10300 -389.58806 -389.58806 0.22298385 -0.34520943 0.8232952 0.19086579 -389.58806 0 10400 -389.58806 -389.58806 -0.020476476 0.024576547 -0.048748835 -0.03725714 -389.58806 0 10500 -389.58806 -389.58806 -5.4854612e-05 -0.00014925599 -6.3831896e-05 4.8524046e-05 -389.58806 0 10565 -389.58806 -389.58806 2.8596173e-05 -2.2667591e-05 5.6223399e-05 5.2232711e-05 -389.58806 0 Loop time of 0.270157 on 1 procs for 278 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.588056272 -389.588058617 -389.588058617 Force two-norm initial, final = 0.0502081 1.58074e-07 Force max component initial, final = 0.0468016 6.67402e-08 Final line search alpha, max atom move = 1 6.67402e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22734 | 0.22734 | 0.22734 | 0.0 | 84.15 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.53 Comm | 0.0072429 | 0.0072429 | 0.0072429 | 0.0 | 2.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.13 Other | | 0.03373 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 10565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10565 -389.58288 -389.58288 -7.4213394 -39.365625 0.96515332 16.136454 -389.58288 0 10600 -389.58288 -389.58288 0.21035706 0.23128259 0.20338836 0.19640024 -389.58288 0 10700 -389.58288 -389.58288 -0.036016985 -0.037374403 -0.044341406 -0.026335147 -389.58288 0 10800 -389.58288 -389.58288 -0.00083254377 -0.00035658386 0.0060394917 -0.0081805391 -389.58288 0 10900 -389.58288 -389.58288 0.0066170335 0.0084480765 0.010089979 0.0013130446 -389.58288 0 11000 -389.58288 -389.58288 -0.001234926 -0.0006844182 -0.0010620649 -0.0019582949 -389.58288 0 11061 -389.58288 -389.58288 -2.918187e-07 7.8152732e-08 -3.1747926e-07 -6.3612957e-07 -389.58288 0 Loop time of 0.454704 on 1 procs for 496 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 = -389.582877632 -389.582880137 -389.582880137 Force two-norm initial, final = 0.0505506 1.34099e-08 Force max component initial, final = 0.0467296 2.66591e-09 Final line search alpha, max atom move = 1 2.66591e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39689 | 0.39689 | 0.39689 | 0.0 | 87.29 Neigh | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.38 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 2.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.13 Other | | 0.04319 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 11061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11061 -389.57767 -389.57767 -7.4442853 -39.302024 -0.08052909 17.049697 -389.57767 0 11100 -389.57767 -389.57767 -0.097059333 0.50743952 -0.54862586 -0.24999166 -389.57767 0 11200 -389.57767 -389.57767 -0.001204141 -0.0028608442 0.0092222464 -0.0099738251 -389.57767 0 11300 -389.57767 -389.57767 -0.0029977865 -0.011646741 0.00068912765 0.001964254 -389.57767 0 11400 -389.57767 -389.57767 -5.1801725e-05 -9.5551128e-05 8.1594903e-05 -0.00014144895 -389.57767 0 11500 -389.57767 -389.57767 -2.8152302e-09 3.0460842e-06 -1.2749932e-06 -1.7795367e-06 -389.57767 0 11574 -389.57767 -389.57767 1.2188723e-08 -1.3842822e-08 2.3624234e-08 2.6784758e-08 -389.57767 0 Loop time of 0.43963 on 1 procs for 513 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577667455 -389.57767011 -389.57767011 Force two-norm initial, final = 0.0508933 4.75621e-11 Force max component initial, final = 0.0466537 3.17938e-11 Final line search alpha, max atom move = 1 3.17938e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36116 | 0.36116 | 0.36116 | 0.0 | 82.15 Neigh | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.31 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 5.15 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.14 Other | | 0.05376 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 11574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11574 -389.57243 -389.57243 -7.5010963 -39.215785 -1.1654452 17.877941 -389.57243 0 11600 -389.57243 -389.57243 -0.7896575 -3.5259806 0.78258994 0.37441812 -389.57243 0 11700 -389.57243 -389.57243 -0.095816299 -0.24693166 -0.093468474 0.052951242 -389.57243 0 11800 -389.57243 -389.57243 -0.047752437 -0.093760213 0.044472213 -0.093969309 -389.57243 0 11900 -389.57243 -389.57243 -0.05520951 0.046026804 -0.14626561 -0.065389725 -389.57243 0 12000 -389.57243 -389.57243 -0.00047353878 -0.0051226656 0.0068013836 -0.0030993344 -389.57243 0 12090 -389.57243 -389.57243 -0.00040020874 -0.00057468386 -0.00050003351 -0.00012590885 -389.57243 0 Loop time of 0.496117 on 1 procs for 516 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 = -389.572427466 -389.572430262 -389.572430262 Force two-norm initial, final = 0.0512214 9.17509e-07 Force max component initial, final = 0.046551 6.82204e-07 Final line search alpha, max atom move = 1 6.82204e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.426 | 0.426 | 0.426 | 0.0 | 85.87 Neigh | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.35 Comm | 0.012844 | 0.012844 | 0.012844 | 0.0 | 2.59 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.12 Other | | 0.05483 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 12090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12090 -389.56716 -389.56716 -7.6228408 -39.124142 -2.3165559 18.572175 -389.56716 0 12100 -389.56716 -389.56716 -0.84584388 2.8678549 -4.1163796 -1.2890069 -389.56716 0 12200 -389.56716 -389.56716 0.039450026 0.0017652014 0.074077082 0.042507794 -389.56716 0 12300 -389.56716 -389.56716 -0.0038903457 0.0064636398 0.013198831 -0.031333508 -389.56716 0 12400 -389.56716 -389.56716 -0.00039221516 0.0059457381 0.0081791479 -0.015301531 -389.56716 0 12500 -389.56716 -389.56716 3.5503378e-05 -5.4524806e-05 0.00017637778 -1.5342838e-05 -389.56716 0 12600 -389.56716 -389.56716 -4.0824065e-07 9.6677829e-06 -1.2206026e-05 1.3135212e-06 -389.56716 0 12641 -389.56716 -389.56716 7.6931195e-07 1.5113759e-06 2.7457677e-08 7.6910232e-07 -389.56716 0 Loop time of 0.495986 on 1 procs for 551 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 = -389.567159718 -389.567162627 -389.567162627 Force two-norm initial, final = 0.051528 2.03928e-09 Force max component initial, final = 0.0464419 1.79413e-09 Final line search alpha, max atom move = 1 1.79413e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42389 | 0.42389 | 0.42389 | 0.0 | 85.46 Neigh | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.36 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 2.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.05611 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 12641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12641 -389.56187 -389.56187 -7.5340441 -39.003535 -3.3015456 19.702948 -389.56187 0 12700 -389.56187 -389.56187 -0.22488896 -0.19419466 -0.19192765 -0.28854457 -389.56187 0 12800 -389.56187 -389.56187 -0.025406533 -0.014279114 -0.018133574 -0.043806912 -389.56187 0 12900 -389.56187 -389.56187 -0.027504941 -0.083935057 -0.0073114431 0.0087316781 -389.56187 0 13000 -389.56187 -389.56187 0.10894216 0.19127932 0.05945569 0.076091452 -389.56187 0 13100 -389.56187 -389.56187 -0.00064932181 -0.0014599448 -3.5395323e-05 -0.00045262534 -389.56187 0 13129 -389.56187 -389.56187 -4.0693611e-05 -5.8520339e-05 -9.9281624e-05 3.572113e-05 -389.56187 0 Loop time of 0.416836 on 1 procs for 488 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 = -389.561865991 -389.561869122 -389.561869122 Force two-norm initial, final = 0.0520704 2.31288e-07 Force max component initial, final = 0.0462984 1.17849e-07 Final line search alpha, max atom move = 1 1.17849e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33891 | 0.33891 | 0.33891 | 0.0 | 81.31 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.39 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 2.98 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.14 Other | | 0.06324 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 13129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13129 -389.55655 -389.55655 -7.4584129 -38.906337 -4.3282199 20.859318 -389.55655 0 13200 -389.55655 -389.55655 0.29629458 0.46519386 0.059236832 0.36445303 -389.55655 0 13300 -389.55655 -389.55655 5.8893314e-05 -0.0021656378 0.00061263855 0.0017296792 -389.55655 0 13400 -389.55655 -389.55655 0.00034180907 -0.00074645738 0.0007445163 0.0010273683 -389.55655 0 13500 -389.55655 -389.55655 3.8553584e-08 8.3399553e-08 4.3895589e-08 -1.1634389e-08 -389.55655 0 13600 -389.55655 -389.55655 -4.3495815e-08 2.4037203e-07 -5.803117e-08 -3.128283e-07 -389.55655 0 13700 -389.55655 -389.55655 -2.3730798e-09 -4.0034918e-09 -6.9518002e-10 -2.4205677e-09 -389.55655 0 13714 -389.55655 -389.55655 -2.7538027e-10 -1.1324311e-09 7.1109196e-10 -4.0480169e-10 -389.55655 0 Loop time of 0.487355 on 1 procs for 585 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 = -389.55654822 -389.556551595 -389.556551595 Force two-norm initial, final = 0.0527118 5.26748e-12 Force max component initial, final = 0.0461826 1.34427e-12 Final line search alpha, max atom move = 1 1.34427e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41226 | 0.41226 | 0.41226 | 0.0 | 84.59 Neigh | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.29 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 3.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.14 Other | | 0.05813 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 13714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13714 -389.55121 -389.55121 -7.031373 -37.848873 -5.3331271 22.087881 -389.55121 0 13800 -389.55121 -389.55121 0.17224346 0.17201323 0.26622687 0.078490273 -389.55121 0 13900 -389.55121 -389.55121 0.12676044 0.16084915 0.13618146 0.083250727 -389.55121 0 14000 -389.55121 -389.55121 0.13123673 0.050863172 0.1345435 0.20830353 -389.55121 0 14100 -389.55121 -389.55121 -0.0026777153 0.025542223 -0.022143178 -0.011432191 -389.55121 0 14148 -389.55121 -389.55121 0.00057751959 0.00041344446 0.0065166916 -0.0051975773 -389.55121 0 Loop time of 0.376192 on 1 procs for 434 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 = -389.551209489 -389.551213088 -389.551213088 Force two-norm initial, final = 0.05247 1.00162e-05 Force max component initial, final = 0.0449271 7.73535e-06 Final line search alpha, max atom move = 1 7.73535e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32642 | 0.32642 | 0.32642 | 0.0 | 86.77 Neigh | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.24 Comm | 0.010746 | 0.010746 | 0.010746 | 0.0 | 2.86 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.13 Other | | 0.03753 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 14148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14148 -389.54586 -389.54586 -5.6225897 -34.219334 -6.159653 23.511218 -389.54586 0 14200 -389.54587 -389.54587 0.062686402 0.058869748 -0.065080367 0.19426983 -389.54587 0 14300 -389.54587 -389.54587 -0.10500008 -0.13071697 -0.06453463 -0.11974864 -389.54587 0 14400 -389.54587 -389.54587 0.020271415 -0.047615865 0.048042086 0.060388025 -389.54587 0 14500 -389.54587 -389.54587 -0.0048598214 0.013392886 -0.0098885824 -0.018083768 -389.54587 0 14600 -389.54587 -389.54587 0.0018078347 0.0018632679 0.0020630515 0.0014971846 -389.54587 0 14674 -389.54587 -389.54587 -6.301323e-06 2.1326165e-06 -1.2623602e-05 -8.4129835e-06 -389.54587 0 Loop time of 0.450115 on 1 procs for 526 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 = -389.545862044 -389.54586584 -389.54586584 Force two-norm initial, final = 0.0499082 2.22688e-08 Force max component initial, final = 0.0406185 1.49843e-08 Final line search alpha, max atom move = 1 1.49843e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37932 | 0.37932 | 0.37932 | 0.0 | 84.27 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.39 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.14 Other | | 0.05217 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 14674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14674 -389.54052 -389.54052 -4.0626199 -30.10053 -7.0058752 24.918546 -389.54052 0 14700 -389.54053 -389.54053 0.91918401 -0.19046287 1.5329417 1.4150732 -389.54053 0 14800 -389.54053 -389.54053 -0.035561927 -0.05429731 -0.038634162 -0.013754309 -389.54053 0 14900 -389.54053 -389.54053 -0.00020705017 -0.00089746364 -4.6937889e-05 0.00032325103 -389.54053 0 15000 -389.54053 -389.54053 -0.0060800932 -0.0075667924 -0.0046361929 -0.0060372943 -389.54053 0 15100 -389.54053 -389.54053 0.0005305671 0.00052006095 0.00057366036 0.00049797998 -389.54053 0 15200 -389.54053 -389.54053 3.4768477e-07 3.2348695e-07 2.9777728e-07 4.2179009e-07 -389.54053 0 15300 -389.54053 -389.54053 8.4571152e-09 1.008507e-08 8.0069959e-09 7.2792796e-09 -389.54053 0 15302 -389.54053 -389.54053 -6.2320759e-09 -4.0705694e-10 -2.4801012e-08 6.5118412e-09 -389.54053 0 Loop time of 0.506584 on 1 procs for 628 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 = -389.540524548 -389.540528567 -389.540528567 Force two-norm initial, final = 0.0472323 3.17626e-11 Force max component initial, final = 0.0357293 2.94389e-11 Final line search alpha, max atom move = 1 2.94389e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43173 | 0.43173 | 0.43173 | 0.0 | 85.22 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.43 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 3.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.15 Other | | 0.0557 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 15302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15302 -389.53522 -389.53522 -2.7610358 -25.899785 -7.9871124 25.60379 -389.53522 0 15400 -389.53522 -389.53522 0.015584325 -0.35111207 0.24872047 0.14914458 -389.53522 0 15416 -389.53522 -389.53522 0.022086887 0.019905582 0.016356198 0.02999888 -389.53522 0 Loop time of 0.090004 on 1 procs for 114 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535216196 -389.535220237 -389.535220237 Force two-norm initial, final = 0.0443823 5.5266e-05 Force max component initial, final = 0.0307429 3.56071e-05 Final line search alpha, max atom move = 1 3.56071e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072219 | 0.072219 | 0.072219 | 0.0 | 80.24 Neigh | 0.0042789 | 0.0042789 | 0.0042789 | 0.0 | 4.75 Comm | 0.0032592 | 0.0032592 | 0.0032592 | 0.0 | 3.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.16 Other | | 0.01008 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 15416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15416 -389.52996 -389.52996 -1.5028459 -21.570254 -8.9493272 26.011043 -389.52996 0 15500 -389.52996 -389.52996 -1.2457876 -0.82733916 -1.9079241 -1.0020995 -389.52996 0 15600 -389.52996 -389.52996 -0.069781588 -0.36614296 0.078064448 0.078733747 -389.52996 0 15700 -389.52996 -389.52996 -0.22050448 -0.14065195 -0.31710269 -0.20375879 -389.52996 0 15783 -389.52996 -389.52996 0.010865306 0.031047142 0.014302337 -0.012753563 -389.52996 0 Loop time of 0.26384 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529955346 -389.529959366 -389.529959366 Force two-norm initial, final = 0.0416342 6.86282e-05 Force max component initial, final = 0.0308749 3.68536e-05 Final line search alpha, max atom move = 1 3.68536e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22088 | 0.22088 | 0.22088 | 0.0 | 83.72 Neigh | 0.00263 | 0.00263 | 0.00263 | 0.0 | 1.00 Comm | 0.0091357 | 0.0091357 | 0.0091357 | 0.0 | 3.46 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.15 Other | | 0.03074 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 15783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15783 -389.52476 -389.52476 -0.13031705 -17.076434 -9.8695249 26.555008 -389.52476 0 15800 -389.52476 -389.52476 -0.19397342 -2.1592321 0.59260985 0.98470201 -389.52476 0 15900 -389.52476 -389.52476 0.01205394 0.034843052 0.017263201 -0.015944434 -389.52476 0 16000 -389.52476 -389.52476 -0.0037343349 -0.0050591326 -0.0058753254 -0.0002685466 -389.52476 0 16100 -389.52476 -389.52476 -0.010546432 -0.0061497356 -0.013312861 -0.012176701 -389.52476 0 16200 -389.52476 -389.52476 3.0745152e-06 5.5604078e-05 -8.2359511e-05 3.5978979e-05 -389.52476 0 16300 -389.52476 -389.52476 3.3995152e-07 -2.869743e-07 1.0115841e-06 2.9524478e-07 -389.52476 0 16400 -389.52476 -389.52476 -2.5152213e-08 -2.5124381e-08 -3.0992817e-08 -1.9339442e-08 -389.52476 0 16440 -389.52476 -389.52476 -5.7782257e-09 -6.5551102e-09 -7.5573779e-09 -3.2221891e-09 -389.52476 0 Loop time of 0.783736 on 1 procs for 657 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 = -389.524760601 -389.52476471 -389.52476471 Force two-norm initial, final = 0.0394222 1.43368e-11 Force max component initial, final = 0.0315206 8.97072e-12 Final line search alpha, max atom move = 1 8.97072e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61209 | 0.61209 | 0.61209 | 0.0 | 78.10 Neigh | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.20 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.23 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.1439 | | | 18.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 16440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16440 -389.51965 -389.51965 1.0644499 -12.619396 -11.030401 26.843146 -389.51965 0 16500 -389.51965 -389.51965 0.087447423 -0.67350728 0.11438958 0.82145997 -389.51965 0 16600 -389.51965 -389.51965 0.40402061 0.52387419 0.43927767 0.24890996 -389.51965 0 16700 -389.51966 -389.51966 -0.035245585 -0.031372066 0.1874215 -0.26178619 -389.51966 0 16800 -389.51966 -389.51966 0.027793713 0.029809226 0.02589621 0.027675704 -389.51966 0 16900 -389.51966 -389.51966 0.0028413961 0.0036086788 0.0032656514 0.0016498581 -389.51966 0 17000 -389.51966 -389.51966 5.5657552e-06 1.1842966e-05 -4.6788917e-05 5.1643217e-05 -389.51966 0 17100 -389.51966 -389.51966 -1.6182875e-07 -1.7877857e-07 -1.1884624e-07 -1.8786144e-07 -389.51966 0 17200 -389.51966 -389.51966 -8.360272e-09 -9.1920197e-09 -7.7025184e-09 -8.186278e-09 -389.51966 0 17300 -389.51966 -389.51966 -7.6860928e-09 -2.5995867e-09 -1.236784e-08 -8.0908519e-09 -389.51966 0 17307 -389.51966 -389.51966 -3.4323885e-09 -1.6524049e-09 -4.5492131e-09 -4.0955475e-09 -389.51966 0 Loop time of 0.971392 on 1 procs for 867 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519650978 -389.519655036 -389.519655036 Force two-norm initial, final = 0.0377336 8.21657e-12 Force max component initial, final = 0.0318626 5.40001e-12 Final line search alpha, max atom move = 1 5.40001e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77456 | 0.77456 | 0.77456 | 0.0 | 79.74 Neigh | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.09 Comm | 0.092382 | 0.092382 | 0.092382 | 0.0 | 9.51 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.1026 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 17307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17307 -389.51465 -389.51465 2.8286241 -7.5840583 -11.481607 27.551537 -389.51465 0 17400 -389.51465 -389.51465 -0.39037111 0.054334699 -0.86928157 -0.35616646 -389.51465 0 17500 -389.51465 -389.51465 -0.11345162 -0.038523306 -0.19506476 -0.10676681 -389.51465 0 17600 -389.51465 -389.51465 -0.096616762 -0.21307727 -0.090776612 0.014003592 -389.51465 0 17700 -389.51465 -389.51465 0.0049700207 0.030750777 -0.0061496233 -0.009691092 -389.51465 0 17800 -389.51465 -389.51465 -0.00011514926 -0.00016275208 -9.6171644e-05 -8.6524062e-05 -389.51465 0 17900 -389.51465 -389.51465 -1.7756607e-07 -4.1649248e-07 -7.1405609e-07 5.9785035e-07 -389.51465 0 18000 -389.51465 -389.51465 4.5481327e-08 6.437368e-08 3.2144758e-08 3.9925542e-08 -389.51465 0 18032 -389.51465 -389.51465 -7.3456076e-10 -1.6470172e-09 -1.2668156e-09 7.1015047e-10 -389.51465 0 Loop time of 0.566411 on 1 procs for 725 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 = -389.514645749 -389.514649966 -389.514649966 Force two-norm initial, final = 0.0367444 5.20083e-12 Force max component initial, final = 0.0327036 1.95503e-12 Final line search alpha, max atom move = 1 1.95503e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50114 | 0.50114 | 0.50114 | 0.0 | 88.48 Neigh | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 2.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.12 Other | | 0.04917 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 18032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18032 -389.50977 -389.50977 5.155942 -1.9670091 -11.230879 28.665714 -389.50977 0 18100 -389.50977 -389.50977 -0.019155091 0.017905204 0.1706898 -0.24606027 -389.50977 0 18200 -389.50977 -389.50977 -0.00019228857 -0.004601862 0.0016716918 0.0023533045 -389.50977 0 18300 -389.50977 -389.50977 0.011240485 0.019103762 -0.0014202891 0.016037982 -389.50977 0 18304 -389.50977 -389.50977 0.0022755503 0.010069786 -0.00093061118 -0.0023125236 -389.50977 0 Loop time of 0.170564 on 1 procs for 272 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 = -389.509769031 -389.50977359 -389.50977359 Force two-norm initial, final = 0.0368342 1.27727e-05 Force max component initial, final = 0.0340263 1.1953e-05 Final line search alpha, max atom move = 1 1.1953e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14246 | 0.14246 | 0.14246 | 0.0 | 83.52 Neigh | 0.003083 | 0.003083 | 0.003083 | 0.0 | 1.81 Comm | 0.0058777 | 0.0058777 | 0.0058777 | 0.0 | 3.45 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.15 Other | | 0.01883 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 18304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18304 -389.50505 -389.50505 8.2499779 4.425716 -10.028973 30.353191 -389.50505 0 18400 -389.50506 -389.50506 -0.32339713 -0.25161609 -0.61153459 -0.1070407 -389.50506 0 18500 -389.50506 -389.50506 -0.41435871 -0.37563532 -0.6294712 -0.2379696 -389.50506 0 18600 -389.50506 -389.50506 -0.12057659 -0.10119295 -0.17708079 -0.08345604 -389.50506 0 18700 -389.50506 -389.50506 0.00033690843 0.01222749 -0.0020781707 -0.0091385943 -389.50506 0 18800 -389.50506 -389.50506 3.9743042e-05 -0.00068752727 0.0004777233 0.0003290331 -389.50506 0 18832 -389.50506 -389.50506 -0.00022553624 -0.00024821584 -0.00019192181 -0.00023647109 -389.50506 0 Loop time of 0.319946 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505051152 -389.505056334 -389.505056334 Force two-norm initial, final = 0.0385591 4.72978e-07 Force max component initial, final = 0.0360296 2.94637e-07 Final line search alpha, max atom move = 1 2.94637e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27138 | 0.27138 | 0.27138 | 0.0 | 84.82 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.54 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 3.40 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.15 Other | | 0.03541 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 18832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18832 -389.50052 -389.50052 11.236895 10.894282 -9.013321 31.829725 -389.50052 0 18900 -389.50053 -389.50053 0.5570363 0.78862281 1.3667381 -0.48425199 -389.50053 0 19000 -389.50053 -389.50053 -0.010506414 0.042669721 0.024040853 -0.098229816 -389.50053 0 19100 -389.50053 -389.50053 0.00036318926 0.00076355873 2.5175477e-05 0.00030083359 -389.50053 0 19160 -389.50053 -389.50053 1.7566813e-05 0.0024294975 -0.0025899543 0.00021315733 -389.50053 0 Loop time of 0.219078 on 1 procs for 328 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 = -389.500524126 -389.500529944 -389.500529944 Force two-norm initial, final = 0.0416172 4.2509e-06 Force max component initial, final = 0.0377827 3.07448e-06 Final line search alpha, max atom move = 1 3.07448e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18406 | 0.18406 | 0.18406 | 0.0 | 84.01 Neigh | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.93 Comm | 0.0075979 | 0.0075979 | 0.0075979 | 0.0 | 3.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.16 Other | | 0.02498 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 19160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19160 -389.49622 -389.49622 14.286262 17.586891 -7.9866771 33.258571 -389.49622 0 19200 -389.49623 -389.49623 -0.11959168 -0.7305633 0.12767249 0.24411578 -389.49623 0 19300 -389.49623 -389.49623 0.029238968 -0.030050627 0.025224983 0.092542547 -389.49623 0 19400 -389.49623 -389.49623 0.074448025 0.10566243 0.047375109 0.070306534 -389.49623 0 19500 -389.49623 -389.49623 0.0014050727 0.0083916628 7.3903164e-05 -0.0042503478 -389.49623 0 19600 -389.49623 -389.49623 -3.8017597e-06 0.00012229184 3.465145e-05 -0.00016834857 -389.49623 0 19700 -389.49623 -389.49623 4.55725e-09 1.0000696e-07 -7.5342672e-08 -1.0992541e-08 -389.49623 0 19800 -389.49623 -389.49623 -3.4684854e-08 -1.570367e-08 -4.1689974e-08 -4.6660918e-08 -389.49623 0 19816 -389.49623 -389.49623 -1.0328035e-08 -7.6243348e-09 -3.1368112e-09 -2.0222959e-08 -389.49623 0 Loop time of 0.390063 on 1 procs for 656 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496220174 -389.496226705 -389.496226705 Force two-norm initial, final = 0.0459417 2.86362e-11 Force max component initial, final = 0.0394794 2.40053e-11 Final line search alpha, max atom move = 1 2.40053e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33144 | 0.33144 | 0.33144 | 0.0 | 84.97 Neigh | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.46 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 3.38 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.15 Other | | 0.04292 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 19816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19816 -389.49217 -389.49217 17.543474 24.612752 -6.7424926 34.760163 -389.49217 0 19900 -389.49218 -389.49218 1.0509363 0.24411903 2.583525 0.32516485 -389.49218 0 20000 -389.49218 -389.49218 0.5481509 -0.012097109 1.0857066 0.57084316 -389.49218 0 20100 -389.49218 -389.49218 0.30236417 0.34970692 -0.081183568 0.63856916 -389.49218 0 20200 -389.49218 -389.49218 0.025471698 0.0039444892 0.013345264 0.05912534 -389.49218 0 20300 -389.49218 -389.49218 -0.023049052 -0.018140805 -0.02496048 -0.026045871 -389.49218 0 20400 -389.49218 -389.49218 0.00078310098 0.0011108634 0.00083634388 0.00040209569 -389.49218 0 20405 -389.49218 -389.49218 -0.00049561701 -0.0024123155 -0.00070179261 0.0016272571 -389.49218 0 Loop time of 0.489332 on 1 procs for 589 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 = -389.492171825 -389.492179201 -389.492179201 Force two-norm initial, final = 0.0514844 3.84889e-06 Force max component initial, final = 0.0412626 2.86356e-06 Final line search alpha, max atom move = 1 2.86356e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41842 | 0.41842 | 0.41842 | 0.0 | 85.51 Neigh | 0.0027845 | 0.0027845 | 0.0027845 | 0.0 | 0.57 Comm | 0.012461 | 0.012461 | 0.012461 | 0.0 | 2.55 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.11 Other | | 0.055 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 20405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20405 -389.48841 -389.48841 21.552553 32.76189 -5.0642843 36.960051 -389.48841 0 20500 -389.48842 -389.48842 -1.5643644 -1.8298841 -2.9782572 0.1150482 -389.48842 0 20600 -389.48842 -389.48842 -0.26944693 -0.39635252 -0.56111432 0.14912604 -389.48842 0 20700 -389.48842 -389.48842 -0.25171591 -0.16569263 -0.64607374 0.056618623 -389.48842 0 20800 -389.48842 -389.48842 -0.0063604932 -0.0063491291 -0.01092898 -0.0018033706 -389.48842 0 20900 -389.48842 -389.48842 -0.0019419338 -0.0019124429 -0.0019652027 -0.0019481558 -389.48842 0 21000 -389.48842 -389.48842 -5.9642693e-05 3.1607132e-05 2.1811724e-05 -0.00023234693 -389.48842 0 21095 -389.48842 -389.48842 6.9203613e-08 -1.5125324e-07 1.5720627e-07 2.0165781e-07 -389.48842 0 Loop time of 0.409228 on 1 procs for 690 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 = -389.488409063 -389.488417788 -389.488417788 Force two-norm initial, final = 0.0592538 1.07609e-09 Force max component initial, final = 0.0438751 2.39387e-10 Final line search alpha, max atom move = 1 2.39387e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34801 | 0.34801 | 0.34801 | 0.0 | 85.04 Neigh | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.29 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 3.44 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.16 Other | | 0.04518 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 21095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21095 -389.48495 -389.48495 25.949869 41.572748 -3.1904312 39.467289 -389.48495 0 21100 -389.48496 -389.48496 25.143657 24.299411 11.510074 39.621486 -389.48496 0 21200 -389.48496 -389.48496 0.042651633 0.050190085 0.032238898 0.045525916 -389.48496 0 21300 -389.48496 -389.48496 -0.059537577 -0.043526317 -0.088424381 -0.046662033 -389.48496 0 21309 -389.48496 -389.48496 -0.0064192129 -0.0046247892 0.00010967083 -0.01474252 -389.48496 0 Loop time of 0.231392 on 1 procs for 214 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 = -389.484954507 -389.484964961 -389.484964961 Force two-norm initial, final = 0.0684948 2.43115e-05 Force max component initial, final = 0.0493522 1.75014e-05 Final line search alpha, max atom move = 1 1.75014e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20841 | 0.20841 | 0.20841 | 0.0 | 90.07 Neigh | 0.002346 | 0.002346 | 0.002346 | 0.0 | 1.01 Comm | 0.0048683 | 0.0048683 | 0.0048683 | 0.0 | 2.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.09 Other | | 0.01552 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 21309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21309 -389.48183 -389.48183 30.351048 50.457704 -1.3047869 41.900227 -389.48183 0 21400 -389.48184 -389.48184 0.81252389 -0.17311844 1.0404006 1.5702895 -389.48184 0 21500 -389.48184 -389.48184 0.097470796 0.18932649 -0.00082669859 0.1039126 -389.48184 0 21600 -389.48184 -389.48184 0.079401781 0.27351822 0.046038226 -0.081351108 -389.48184 0 21700 -389.48184 -389.48184 -0.012523352 -0.012469455 -0.012421182 -0.01267942 -389.48184 0 21800 -389.48184 -389.48184 -0.00018442409 -0.0001834676 -0.00019101567 -0.000178789 -389.48184 0 21900 -389.48184 -389.48184 -2.3846071e-06 -4.6074388e-06 -5.2130464e-06 2.6666639e-06 -389.48184 0 22000 -389.48184 -389.48184 -9.1061538e-08 -4.5985271e-08 -1.8734495e-07 -3.9854393e-08 -389.48184 0 22021 -389.48184 -389.48184 8.7502008e-10 -4.8628635e-10 -1.7414816e-09 4.8528282e-09 -389.48184 0 Loop time of 0.686723 on 1 procs for 712 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 = -389.481827347 -389.481839741 -389.481839741 Force two-norm initial, final = 0.0782367 1.21018e-11 Force max component initial, final = 0.0599018 5.7612e-12 Final line search alpha, max atom move = 1 5.7612e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5881 | 0.5881 | 0.5881 | 0.0 | 85.64 Neigh | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 0.34 Comm | 0.015416 | 0.015416 | 0.015416 | 0.0 | 2.24 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.08004 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 22021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22021 -389.47905 -389.47905 36.966039 64.337968 1.035912 45.524238 -389.47905 0 22100 -389.47906 -389.47906 2.1861282 2.1528861 3.2601677 1.1453308 -389.47906 0 22200 -389.47906 -389.47906 0.42633793 -0.042889489 0.34305021 0.97885306 -389.47906 0 22300 -389.47906 -389.47906 0.71723424 0.7154231 0.53786094 0.89841866 -389.47906 0 22400 -389.47906 -389.47906 -0.0066557023 0.007157802 0.009445749 -0.036570658 -389.47906 0 22500 -389.47906 -389.47906 0.0078860186 0.035430877 -0.0011383093 -0.010634512 -389.47906 0 22600 -389.47906 -389.47906 0.0010117696 0.0011874654 0.00088267919 0.00096516429 -389.47906 0 22605 -389.47906 -389.47906 -0.00015694616 0.00021114945 -0.0036745292 0.0029925413 -389.47906 0 Loop time of 0.34696 on 1 procs for 584 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47904832 -389.47906467 -389.47906467 Force two-norm initial, final = 0.0939694 5.7655e-06 Force max component initial, final = 0.076383 4.3629e-06 Final line search alpha, max atom move = 1 4.3629e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29453 | 0.29453 | 0.29453 | 0.0 | 84.89 Neigh | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.53 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 3.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.16 Other | | 0.03801 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 22605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22605 -389.47662 -389.47662 20.783095 26.65005 -1.122793 36.822027 -389.47662 0 22700 -389.47662 -389.47662 -0.39881742 -0.463181 -0.26296265 -0.47030861 -389.47662 0 22800 -389.47662 -389.47662 -0.36904525 -0.16148283 -0.52860787 -0.41704503 -389.47662 0 22900 -389.47662 -389.47662 -0.11119212 -0.15118569 -0.0042064679 -0.17818419 -389.47662 0 23000 -389.47662 -389.47662 -0.46820351 -0.46302455 -0.15963609 -0.78194988 -389.47662 0 23063 -389.47662 -389.47662 -0.0015829928 -0.003228219 -0.00066887853 -0.00085188095 -389.47662 0 Loop time of 0.287586 on 1 procs for 458 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 = -389.476616452 -389.476624039 -389.476624039 Force two-norm initial, final = 0.0542724 9.2002e-06 Force max component initial, final = 0.0437178 3.83278e-06 Final line search alpha, max atom move = 1 3.83278e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24297 | 0.24297 | 0.24297 | 0.0 | 84.49 Neigh | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.62 Comm | 0.0098765 | 0.0098765 | 0.0098765 | 0.0 | 3.43 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.15 Other | | 0.03244 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 23063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23063 -389.47423 -389.47423 -0.6242427 -22.735113 -4.5026823 25.365067 -389.47423 0 23100 -389.47423 -389.47423 -0.45118984 -1.8158073 -0.38907242 0.85131021 -389.47423 0 23200 -389.47423 -389.47423 0.024286633 0.056871002 0.010660642 0.0053282543 -389.47423 0 23300 -389.47423 -389.47423 0.0012544927 -0.0015396813 -0.00046578443 0.0057689438 -389.47423 0 23400 -389.47423 -389.47423 0.0010339877 -0.0081780407 0.0071878556 0.0040921482 -389.47423 0 23500 -389.47423 -389.47423 -1.3529404e-05 -1.4764405e-05 -1.1066255e-05 -1.4757552e-05 -389.47423 0 23573 -389.47423 -389.47423 -1.5439777e-08 2.6515572e-09 -4.2835403e-08 -6.135486e-09 -389.47423 0 Loop time of 0.286238 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 = -389.474227928 -389.474231303 -389.474231303 Force two-norm initial, final = 0.0409002 6.03385e-10 Force max component initial, final = 0.0301161 1.20112e-10 Final line search alpha, max atom move = 1 1.20112e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2435 | 0.2435 | 0.2435 | 0.0 | 85.07 Neigh | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.43 Comm | 0.0096834 | 0.0096834 | 0.0096834 | 0.0 | 3.38 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.16 Other | | 0.03128 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 23573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23573 -389.4718 -389.4718 1.4981166 -18.820779 -3.3075964 26.622725 -389.4718 0 23600 -389.4718 -389.4718 0.62405261 0.70413595 0.51118178 0.65684009 -389.4718 0 23700 -389.4718 -389.4718 0.30751208 0.1520696 0.21639746 0.55406919 -389.4718 0 23800 -389.4718 -389.4718 0.070693071 0.08468919 0.085722112 0.041667911 -389.4718 0 23900 -389.4718 -389.4718 0.035005783 0.03296385 0.035492132 0.036561367 -389.4718 0 23938 -389.4718 -389.4718 0.025201678 0.019735038 0.046394587 0.0094754084 -389.4718 0 Loop time of 0.20372 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471800039 -389.471803602 -389.471803602 Force two-norm initial, final = 0.0390302 7.86129e-05 Force max component initial, final = 0.0316093 5.50851e-05 Final line search alpha, max atom move = 1 5.50851e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17366 | 0.17366 | 0.17366 | 0.0 | 85.24 Neigh | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.29 Comm | 0.0070834 | 0.0070834 | 0.0070834 | 0.0 | 3.48 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.13 Other | | 0.02204 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14415 ave 14415 max 14415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14415 Ave neighs/atom = 124.267 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 : 23938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23938 -389.46934 -389.46934 3.6300545 -14.892618 -2.0756431 27.858424 -389.46934 0 24000 -389.46934 -389.46934 -0.2671066 -0.39929785 -0.12930099 -0.27272097 -389.46934 0 24100 -389.46934 -389.46934 -0.059040897 -0.088577366 -0.06087984 -0.027665484 -389.46934 0 24200 -389.46934 -389.46934 -0.035304783 -0.011925582 -0.13546224 0.041473474 -389.46934 0 24300 -389.46934 -389.46934 -0.012324725 0.001272105 -0.053619327 0.015373047 -389.46934 0 24400 -389.46934 -389.46934 -4.4659629e-06 -1.2299974e-05 2.0704421e-05 -2.1802336e-05 -389.46934 0 24500 -389.46934 -389.46934 -2.7377299e-07 -2.9608632e-07 -3.2418175e-07 -2.010509e-07 -389.46934 0 24600 -389.46934 -389.46934 6.7969752e-10 6.7068091e-10 1.600841e-10 1.2083276e-09 -389.46934 0 24654 -389.46934 -389.46934 7.5253223e-11 -9.2552902e-09 7.086667e-09 2.3943829e-09 -389.46934 0 Loop time of 0.514572 on 1 procs for 716 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 = -389.469337442 -389.469341269 -389.469341269 Force two-norm initial, final = 0.0377282 1.44341e-11 Force max component initial, final = 0.0330765 1.09892e-11 Final line search alpha, max atom move = 1 1.09892e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44672 | 0.44672 | 0.44672 | 0.0 | 86.81 Neigh | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.35 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 2.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.14 Other | | 0.04999 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 24654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24654 -389.46684 -389.46684 5.7027805 -11.005501 -0.94218858 29.056031 -389.46684 0 24700 -389.46684 -389.46684 -1.0561347 0.28946969 -2.9228886 -0.53498535 -389.46684 0 24800 -389.46685 -389.46685 -0.32125667 -0.069048264 -0.57715209 -0.31756965 -389.46685 0 24900 -389.46685 -389.46685 -0.10107124 -0.038736624 -0.26825703 0.0037799458 -389.46685 0 24920 -389.46685 -389.46685 -0.034574425 -0.058460853 -0.014308654 -0.030953768 -389.46685 0 Loop time of 0.189069 on 1 procs for 266 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 = -389.466840994 -389.466845043 -389.466845043 Force two-norm initial, final = 0.0370707 0.000121543 Force max component initial, final = 0.0344986 6.94131e-05 Final line search alpha, max atom move = 1 6.94131e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14785 | 0.14785 | 0.14785 | 0.0 | 78.20 Neigh | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 1.86 Comm | 0.0060015 | 0.0060015 | 0.0060015 | 0.0 | 3.17 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.13 Other | | 0.0314 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 24920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24920 -389.46431 -389.46431 7.7612308 -7.1578625 0.22115119 30.220404 -389.46431 0 25000 -389.46432 -389.46432 -0.29514329 -0.27002623 -0.33909582 -0.27630783 -389.46432 0 25100 -389.46432 -389.46432 -0.0018338096 0.0097591094 0.01394 -0.029200538 -389.46432 0 25200 -389.46432 -389.46432 -0.0024501432 0.034619696 -0.018579326 -0.023390799 -389.46432 0 25300 -389.46432 -389.46432 1.1100223e-05 -0.0013909713 -0.028005064 0.029429336 -389.46432 0 25400 -389.46432 -389.46432 -2.5583046e-06 -9.6497502e-06 -3.6976153e-06 5.6724516e-06 -389.46432 0 25500 -389.46432 -389.46432 2.6270218e-08 3.7959883e-07 1.7912866e-08 -3.1870104e-07 -389.46432 0 25572 -389.46432 -389.46432 2.1965785e-08 1.6191781e-08 1.9906729e-08 2.9798847e-08 -389.46432 0 Loop time of 0.623571 on 1 procs for 652 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 = -389.464311633 -389.464316128 -389.464316128 Force two-norm initial, final = 0.0370643 5.10337e-11 Force max component initial, final = 0.0358814 3.53801e-11 Final line search alpha, max atom move = 1 3.53801e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49372 | 0.49372 | 0.49372 | 0.0 | 79.18 Neigh | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.19 Comm | 0.029161 | 0.029161 | 0.029161 | 0.0 | 4.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.09883 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 25572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25572 -389.46175 -389.46175 9.8863479 -3.1932686 1.4132026 31.43911 -389.46175 0 25600 -389.46176 -389.46176 2.571501 -0.77184406 3.1474923 5.3388548 -389.46176 0 25700 -389.46176 -389.46176 -0.83499326 -1.3581737 -0.97302526 -0.17378084 -389.46176 0 25800 -389.46176 -389.46176 -0.66959286 -1.2410919 -0.88593384 0.11824713 -389.46176 0 25900 -389.46176 -389.46176 -0.034423024 -0.11631684 -0.061654662 0.074702436 -389.46176 0 26000 -389.46176 -389.46176 -0.00045137939 0.0042956145 -0.0026705401 -0.0029792126 -389.46176 0 26082 -389.46176 -389.46176 -0.00070774891 6.9947797e-05 -0.0022191871 2.599261e-05 -389.46176 0 Loop time of 0.354941 on 1 procs for 510 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 = -389.46175138 -389.461756118 -389.461756118 Force two-norm initial, final = 0.0377717 2.64964e-06 Force max component initial, final = 0.0373288 2.63498e-06 Final line search alpha, max atom move = 1 2.63498e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3077 | 0.3077 | 0.3077 | 0.0 | 86.69 Neigh | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.67 Comm | 0.010491 | 0.010491 | 0.010491 | 0.0 | 2.96 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.13 Other | | 0.03381 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 26082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26082 -389.45918 -389.45918 -15.955596 -1.0194079 -19.436344 -27.411037 -389.45918 0 26100 -389.45918 -389.45918 2.3569211 3.1425107 2.4278469 1.5004058 -389.45918 0 26200 -389.45918 -389.45918 0.11880974 0.028777432 0.73533235 -0.40768058 -389.45918 0 26300 -389.45918 -389.45918 -0.0078576057 -0.020483186 0.0083921114 -0.011481743 -389.45918 0 26341 -389.45918 -389.45918 0.0018768181 0.00038312489 0.0071624606 -0.0019151313 -389.45918 0 Loop time of 0.166969 on 1 procs for 259 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 = -389.4591797 -389.459182388 -389.459182388 Force two-norm initial, final = 0.0400509 9.64229e-06 Force max component initial, final = 0.0325465 8.50429e-06 Final line search alpha, max atom move = 1 8.50429e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14159 | 0.14159 | 0.14159 | 0.0 | 84.80 Neigh | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.74 Comm | 0.0055737 | 0.0055737 | 0.0055737 | 0.0 | 3.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.16 Other | | 0.01826 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 26341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26341 -389.45658 -389.45658 17.612403 4.9429683 6.5450626 41.349179 -389.45658 0 26400 -389.45659 -389.45659 1.0941904 1.1556066 1.1508909 0.97607369 -389.45659 0 26500 -389.45659 -389.45659 0.10318264 0.21840584 0.010700857 0.080441228 -389.45659 0 26600 -389.45659 -389.45659 0.069928372 -0.0036663449 -0.21943968 0.43289114 -389.45659 0 26700 -389.45659 -389.45659 -0.0001033469 0.00089623928 0.0042146571 -0.0054209371 -389.45659 0 26800 -389.45659 -389.45659 2.0205002e-07 -4.1952831e-05 0.00010489562 -6.2336639e-05 -389.45659 0 26821 -389.45659 -389.45659 -1.0052826e-05 -2.4755578e-05 -2.1237948e-06 -3.2791039e-06 -389.45659 0 Loop time of 0.307438 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456578602 -389.456586701 -389.456586701 Force two-norm initial, final = 0.0503619 3.48663e-08 Force max component initial, final = 0.0490952 2.93937e-08 Final line search alpha, max atom move = 1 2.93937e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25937 | 0.25937 | 0.25937 | 0.0 | 84.37 Neigh | 0.0035689 | 0.0035689 | 0.0035689 | 0.0 | 1.16 Comm | 0.010482 | 0.010482 | 0.010482 | 0.0 | 3.41 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.15 Other | | 0.03347 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 26821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26821 -389.45396 -389.45396 15.781783 8.6073416 4.6276602 34.110349 -389.45396 0 26900 -389.45396 -389.45396 -0.084085726 -0.20561144 0.10513279 -0.15177853 -389.45396 0 27000 -389.45396 -389.45396 -0.077587812 -0.1077251 -0.1005519 -0.024486435 -389.45396 0 27100 -389.45396 -389.45396 -0.11507633 0.026543907 -0.21711178 -0.15466112 -389.45396 0 27200 -389.45396 -389.45396 -0.030375039 -0.069152892 0.019001276 -0.040973501 -389.45396 0 27300 -389.45396 -389.45396 -6.5662018e-05 1.4081494e-05 -0.00012294095 -8.8126603e-05 -389.45396 0 27400 -389.45396 -389.45396 -3.5927743e-06 -1.9453449e-05 5.9821604e-07 8.0769104e-06 -389.45396 0 27500 -389.45396 -389.45396 9.2964909e-07 5.839186e-07 1.4081025e-06 7.969262e-07 -389.45396 0 27600 -389.45396 -389.45396 -4.1914309e-09 -4.3869316e-10 -1.0010694e-08 -2.1249056e-09 -389.45396 0 27634 -389.45396 -389.45396 4.789499e-09 7.5373684e-09 1.2871582e-09 5.5439703e-09 -389.45396 0 Loop time of 0.864119 on 1 procs for 813 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 = -389.453958335 -389.453964758 -389.453964758 Force two-norm initial, final = 0.0424113 1.23315e-11 Force max component initial, final = 0.0405011 8.9497e-12 Final line search alpha, max atom move = 1 8.9497e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75468 | 0.75468 | 0.75468 | 0.0 | 87.34 Neigh | 0.0031941 | 0.0031941 | 0.0031941 | 0.0 | 0.37 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 4.17 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.06931 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 27634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27634 -389.45132 -389.45132 14.033091 12.306978 2.7756358 27.01666 -389.45132 0 27700 -389.45132 -389.45132 -0.52203984 -0.70698417 -0.99564768 0.13651234 -389.45132 0 27800 -389.45132 -389.45132 -0.0011366371 -0.0090830597 0.0040139338 0.0016592145 -389.45132 0 27881 -389.45132 -389.45132 0.0032327863 0.0011416624 0.0053473894 0.0032093071 -389.45132 0 Loop time of 0.161417 on 1 procs for 247 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 = -389.451316758 -389.451321692 -389.451321692 Force two-norm initial, final = 0.0356563 7.99082e-06 Force max component initial, final = 0.0320791 6.34961e-06 Final line search alpha, max atom move = 1 6.34961e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13677 | 0.13677 | 0.13677 | 0.0 | 84.73 Neigh | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.75 Comm | 0.0054102 | 0.0054102 | 0.0054102 | 0.0 | 3.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.16 Other | | 0.01775 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 4 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 : 27881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27881 -389.44866 -389.44866 12.341539 16.041157 0.96636849 20.017091 -389.44866 0 27900 -389.44866 -389.44866 -0.466797 -3.7948939 -2.2453434 4.6398463 -389.44866 0 28000 -389.44866 -389.44866 -0.71580006 -0.42120088 -0.77011855 -0.95608076 -389.44866 0 28100 -389.44866 -389.44866 -0.0035077678 -0.00829566 0.0031166199 -0.0053442634 -389.44866 0 28200 -389.44866 -389.44866 -0.0020958188 -0.0014457782 -0.0032270454 -0.0016146328 -389.44866 0 28300 -389.44866 -389.44866 5.6961337e-06 1.8087372e-05 -1.4174751e-05 1.317578e-05 -389.44866 0 28400 -389.44866 -389.44866 2.2763376e-06 2.0684723e-06 2.3742772e-06 2.3862633e-06 -389.44866 0 28426 -389.44866 -389.44866 -1.8683435e-08 -1.1701634e-07 -5.8564309e-08 1.1953034e-07 -389.44866 0 Loop time of 0.405916 on 1 procs for 545 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 = -389.448659336 -389.448662961 -389.448662961 Force two-norm initial, final = 0.030701 2.31608e-10 Force max component initial, final = 0.0237684 1.41931e-10 Final line search alpha, max atom move = 1 1.41931e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 80.19 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.43 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.06 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.14 Other | | 0.06564 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 28426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28426 -389.44599 -389.44599 10.650904 19.805039 -0.85365418 13.001328 -389.44599 0 28500 -389.44599 -389.44599 -0.23501859 -0.14525986 -0.16635146 -0.39344446 -389.44599 0 28600 -389.44599 -389.44599 0.0027833162 0.055712173 -0.041546608 -0.0058156165 -389.44599 0 28700 -389.44599 -389.44599 -7.2679923e-05 -0.00036759993 -0.0024511209 0.002600681 -389.44599 0 28800 -389.44599 -389.44599 2.4558834e-06 -3.5870564e-06 4.5777186e-06 6.376988e-06 -389.44599 0 28900 -389.44599 -389.44599 7.7448249e-08 7.0648223e-07 -2.4632186e-07 -2.2781562e-07 -389.44599 0 28994 -389.44599 -389.44599 -6.9188449e-10 2.8180463e-10 -2.1432e-09 -2.1425806e-10 -389.44599 0 Loop time of 0.524553 on 1 procs for 568 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 = -389.445991916 -389.445994412 -389.445994412 Force two-norm initial, final = 0.0283344 9.22903e-12 Force max component initial, final = 0.0235171 2.54499e-12 Final line search alpha, max atom move = 1 2.54499e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45457 | 0.45457 | 0.45457 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 5.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.10 Other | | 0.04137 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 28994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28994 -389.44338 -389.44338 -7.3012765 -13.034964 -5.8800781 -2.9887879 -389.44338 0 29000 -389.44338 -389.44338 0.21137141 0.87589905 -0.39259116 0.15080632 -389.44338 0 29100 -389.44338 -389.44338 0.039608085 0.045752173 0.057719684 0.015352396 -389.44338 0 29200 -389.44338 -389.44338 0.026760149 0.024268752 0.037766973 0.018244722 -389.44338 0 29300 -389.44338 -389.44338 -2.2140942e-05 -0.00051205891 -0.0011367904 0.0015824265 -389.44338 0 29400 -389.44338 -389.44338 -3.3376885e-06 6.3015222e-05 -2.9640086e-05 -4.3388201e-05 -389.44338 0 29500 -389.44338 -389.44338 -7.6987024e-09 -9.0538391e-09 -1.6097611e-08 2.0553431e-09 -389.44338 0 29580 -389.44338 -389.44338 -1.2599195e-09 -3.4607929e-09 -3.7764921e-09 3.4575264e-09 -389.44338 0 Loop time of 0.402881 on 1 procs for 586 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 = -389.443381466 -389.443381633 -389.443381633 Force two-norm initial, final = 0.0173497 1.56011e-11 Force max component initial, final = 0.0154784 4.48436e-12 Final line search alpha, max atom move = 1 4.48436e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35153 | 0.35153 | 0.35153 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 2.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.03887 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 29580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29580 -389.44109 -389.44109 -36.341955 -76.028749 -11.582983 -21.414133 -389.44109 0 29600 -389.4411 -389.4411 -0.2585805 -0.092107319 -0.4867282 -0.196906 -389.4411 0 29700 -389.4411 -389.4411 -0.020994734 0.17459911 -0.15506905 -0.082514259 -389.4411 0 29800 -389.4411 -389.4411 -0.0041851901 0.062275276 -0.027801845 -0.047029 -389.4411 0 29900 -389.4411 -389.4411 -0.0046964624 0.013930012 -0.017236764 -0.010782634 -389.4411 0 30000 -389.4411 -389.4411 0.00030506658 -3.9646758e-05 0.00012621645 0.00082863006 -389.4411 0 30100 -389.4411 -389.4411 4.505133e-06 4.5442914e-06 4.4217372e-06 4.5493703e-06 -389.4411 0 30200 -389.4411 -389.4411 -6.9479954e-09 -8.7940606e-09 -7.246863e-09 -4.8030627e-09 -389.4411 0 30282 -389.4411 -389.4411 1.6133968e-09 2.4879947e-10 5.6711734e-09 -1.0797824e-09 -389.4411 0 Loop time of 0.449073 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 = -389.441091155 -389.441100653 -389.441100653 Force two-norm initial, final = 0.0949794 1.40592e-11 Force max component initial, final = 0.0902796 6.7336e-12 Final line search alpha, max atom move = 1 6.7336e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38015 | 0.38015 | 0.38015 | 0.0 | 84.65 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.93 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 3.37 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.14 Other | | 0.04884 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30282 -389.43919 -389.43919 -20.000308 -54.127006 -3.5690004 -2.3049162 -389.43919 0 30300 -389.43919 -389.43919 -0.1242227 -0.10241862 -0.14702111 -0.12322836 -389.43919 0 30400 -389.43919 -389.43919 -0.012664589 -0.023869829 -0.018571586 0.0044476468 -389.43919 0 30500 -389.43919 -389.43919 -0.0032411731 -0.0030772164 -0.0039113024 -0.0027350005 -389.43919 0 30600 -389.43919 -389.43919 -0.0017033854 -0.0023763663 -0.0026957829 -3.8006963e-05 -389.43919 0 30676 -389.43919 -389.43919 -3.8360792e-06 -1.0657807e-05 -1.6123776e-05 1.5273345e-05 -389.43919 0 Loop time of 0.245597 on 1 procs for 394 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 = -389.439191312 -389.439193912 -389.439193912 Force two-norm initial, final = 0.0645346 8.20582e-08 Force max component initial, final = 0.064269 1.91655e-08 Final line search alpha, max atom move = 1 1.91655e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20963 | 0.20963 | 0.20963 | 0.0 | 85.35 Neigh | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.26 Comm | 0.0080614 | 0.0080614 | 0.0080614 | 0.0 | 3.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.16 Other | | 0.02681 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 30676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30676 -389.43763 -389.43763 -15.060406 -45.154106 -1.2845604 1.2574472 -389.43763 0 30700 -389.43764 -389.43764 -0.071548503 0.0019982442 -0.15527937 -0.061364387 -389.43764 0 30737 -389.43764 -389.43764 0.0075012741 0.012339289 0.0031788557 0.0069856773 -389.43764 0 Loop time of 0.041064 on 1 procs for 61 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 = -389.437634662 -389.437636368 -389.437636368 Force two-norm initial, final = 0.0536997 2.5628e-05 Force max component initial, final = 0.0536135 1.46515e-05 Final line search alpha, max atom move = 1 1.46515e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034533 | 0.034533 | 0.034533 | 0.0 | 84.09 Neigh | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 1.46 Comm | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 3.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.15 Other | | 0.004503 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 30737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30737 -389.43641 -389.43641 -10.55984 -36.917117 0.9388391 4.2987574 -389.43641 0 30800 -389.43641 -389.43641 0.26220059 0.2553026 0.24179196 0.28950721 -389.43641 0 30812 -389.43641 -389.43641 0.0022674634 0.0017942475 0.0036307072 0.0013774355 -389.43641 0 Loop time of 0.0729549 on 1 procs for 75 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 = -389.436410939 -389.436412172 -389.436412172 Force two-norm initial, final = 0.0441718 1.76189e-05 Force max component initial, final = 0.0438325 4.31071e-06 Final line search alpha, max atom move = 1 4.31071e-06 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065213 | 0.065213 | 0.065213 | 0.0 | 89.39 Neigh | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.88 Comm | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 2.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.11 Other | | 0.005372 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 30812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30812 -389.4355 -389.4355 -6.8961664 -29.926849 2.6387331 6.5996167 -389.4355 0 30900 -389.4355 -389.4355 -0.15154016 -0.13715725 -0.17520305 -0.14226016 -389.4355 0 31000 -389.4355 -389.4355 -0.0024809161 -0.0029417617 -0.0023051712 -0.0021958154 -389.4355 0 31072 -389.4355 -389.4355 -2.9217951e-05 -7.2337848e-05 9.6583952e-05 -0.00011189996 -389.4355 0 Loop time of 0.261882 on 1 procs for 260 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43549779 -389.435498842 -389.435498842 Force two-norm initial, final = 0.0365455 2.28653e-07 Force max component initial, final = 0.0355324 1.32856e-07 Final line search alpha, max atom move = 1 1.32856e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21052 | 0.21052 | 0.21052 | 0.0 | 80.39 Neigh | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.22 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 5.82 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.07 Other | | 0.03532 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 31072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31072 -389.43487 -389.43487 -3.4204243 -23.194759 4.0636725 8.8698139 -389.43487 0 31100 -389.43487 -389.43487 -0.076791628 0.46774642 -0.10764823 -0.59047308 -389.43487 0 31200 -389.43487 -389.43487 -0.034934058 -0.034347001 -0.03560084 -0.034854334 -389.43487 0 31292 -389.43487 -389.43487 -0.002650423 -0.0040037414 -0.0038833286 -6.4198869e-05 -389.43487 0 Loop time of 0.137123 on 1 procs for 220 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 = -389.434866671 -389.434867699 -389.434867699 Force two-norm initial, final = 0.0299015 9.26585e-06 Force max component initial, final = 0.0275392 4.75379e-06 Final line search alpha, max atom move = 1 4.75379e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11705 | 0.11705 | 0.11705 | 0.0 | 85.36 Neigh | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.42 Comm | 0.0044675 | 0.0044675 | 0.0044675 | 0.0 | 3.26 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.06 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.15 Other | | 0.01474 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 31292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31292 -389.43449 -389.43449 -0.11244323 -16.683865 5.3899062 10.956629 -389.43449 0 31300 -389.43449 -389.43449 0.19147893 -2.9062454 -2.0160292 5.4967113 -389.43449 0 31400 -389.43449 -389.43449 -0.092993761 -0.12240238 -0.082603517 -0.073975387 -389.43449 0 31500 -389.43449 -389.43449 -0.046312981 -0.022263621 -0.082792829 -0.033882494 -389.43449 0 31501 -389.43449 -389.43449 0.004297468 -0.029445759 0.032350635 0.0099875281 -389.43449 0 Loop time of 0.127605 on 1 procs for 209 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434488574 -389.434489746 -389.434489746 Force two-norm initial, final = 0.0245843 7.87886e-05 Force max component initial, final = 0.0198088 3.84098e-05 Final line search alpha, max atom move = 1 3.84098e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10961 | 0.10961 | 0.10961 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00418 | 0.00418 | 0.00418 | 0.0 | 3.28 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.04 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.13 Other | | 0.0136 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor 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 : 31501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31501 -389.43434 -389.43434 3.1823526 -10.438473 6.7792946 13.206237 -389.43434 0 31600 -389.43434 -389.43434 0.011430421 -0.0073449783 0.030661469 0.010974772 -389.43434 0 31700 -389.43434 -389.43434 -0.00037048469 0.0011480095 0.019185094 -0.021444557 -389.43434 0 31800 -389.43434 -389.43434 0.0088228358 0.017836874 0.002058575 0.0065730587 -389.43434 0 31844 -389.43434 -389.43434 -0.0002612311 -0.0024285064 0.0044991849 -0.0028543718 -389.43434 0 Loop time of 0.201829 on 1 procs for 343 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 = -389.434335686 -389.434337183 -389.434337183 Force two-norm initial, final = 0.0216129 1.48861e-05 Force max component initial, final = 0.0156798 5.34193e-06 Final line search alpha, max atom move = 1 5.34193e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17285 | 0.17285 | 0.17285 | 0.0 | 85.64 Neigh | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.42 Comm | 0.0066521 | 0.0066521 | 0.0066521 | 0.0 | 3.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.14 Other | | 0.02115 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 31844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31844 -389.43438 -389.43438 6.3822348 -4.3972146 8.062605 15.481314 -389.43438 0 31900 -389.43438 -389.43438 -1.5069934 -1.5753881 -0.47060553 -2.4749865 -389.43438 0 32000 -389.43438 -389.43438 -0.016327223 -0.017403456 -0.016930572 -0.014647642 -389.43438 0 32100 -389.43438 -389.43438 -0.0010102775 0.00096910841 -0.0022324761 -0.0017674649 -389.43438 0 32200 -389.43438 -389.43438 -3.9847262e-07 -5.4072308e-07 -2.6449144e-07 -3.9020334e-07 -389.43438 0 32300 -389.43438 -389.43438 3.074593e-08 8.8769305e-10 3.6064525e-08 5.5285571e-08 -389.43438 0 32400 -389.43438 -389.43438 1.0971227e-08 5.4376159e-08 6.3714873e-09 -2.7833964e-08 -389.43438 0 32431 -389.43438 -389.43438 -5.9395681e-09 1.8379034e-09 -4.4572979e-10 -1.9210878e-08 -389.43438 0 Loop time of 0.473123 on 1 procs for 587 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 = -389.434381122 -389.434383195 -389.434383195 Force two-norm initial, final = 0.0214857 2.74844e-11 Force max component initial, final = 0.0183812 2.28092e-11 Final line search alpha, max atom move = 1 2.28092e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40417 | 0.40417 | 0.40417 | 0.0 | 85.43 Neigh | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.25 Comm | 0.012667 | 0.012667 | 0.012667 | 0.0 | 2.68 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.12 Other | | 0.05445 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 32431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32431 -389.4346 -389.4346 9.6833654 1.5150815 9.5712388 17.963776 -389.4346 0 32500 -389.4346 -389.4346 -1.9133937 -1.8539235 -2.4535167 -1.4327409 -389.4346 0 32600 -389.4346 -389.4346 -0.12402379 -0.098144641 -0.072234 -0.20169274 -389.4346 0 32692 -389.4346 -389.4346 -0.0014437002 0.00010689592 -0.0086568031 0.0042188065 -389.4346 0 Loop time of 0.165049 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 = -389.434599033 -389.434601967 -389.434601967 Force two-norm initial, final = 0.0244027 2.38677e-05 Force max component initial, final = 0.021329 1.02787e-05 Final line search alpha, max atom move = 1 1.02787e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13924 | 0.13924 | 0.13924 | 0.0 | 84.36 Neigh | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 1.26 Comm | 0.0055013 | 0.0055013 | 0.0055013 | 0.0 | 3.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.14 Other | | 0.01797 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 32692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32692 -389.43497 -389.43497 12.050035 6.694441 10.0598 19.395862 -389.43497 0 32700 -389.43497 -389.43497 -1.4641843 -2.5986584 -3.5982334 1.804339 -389.43497 0 32800 -389.43497 -389.43497 0.01209343 -0.044408308 0.043816538 0.03687206 -389.43497 0 32900 -389.43497 -389.43497 0.011232663 0.0021789085 -0.026499388 0.058018467 -389.43497 0 33000 -389.43497 -389.43497 0.021479274 0.0070229016 0.049726911 0.0076880107 -389.43497 0 33100 -389.43497 -389.43497 0.00019543095 0.00088735128 -0.0018690083 0.0015679499 -389.43497 0 33118 -389.43497 -389.43497 -0.0024073624 -0.001322244 -0.0040456557 -0.0018541876 -389.43497 0 Loop time of 0.453909 on 1 procs for 426 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 = -389.434965026 -389.434968544 -389.434968544 Force two-norm initial, final = 0.0273278 6.14742e-06 Force max component initial, final = 0.0230298 4.80375e-06 Final line search alpha, max atom move = 1 4.80375e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37282 | 0.37282 | 0.37282 | 0.0 | 82.14 Neigh | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.13 Comm | 0.02105 | 0.02105 | 0.02105 | 0.0 | 4.64 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.09 Other | | 0.05896 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 33118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33118 -389.43546 -389.43546 14.002134 11.37369 10.024496 20.608216 -389.43546 0 33200 -389.43546 -389.43546 0.2283466 -0.28187904 0.56555093 0.40136791 -389.43546 0 33300 -389.43546 -389.43546 0.20067073 0.092536591 0.18207371 0.3274019 -389.43546 0 33400 -389.43546 -389.43546 0.13802095 0.051044004 0.35380242 0.0092164449 -389.43546 0 33468 -389.43546 -389.43546 0.016035758 0.015856373 0.017091731 0.015159169 -389.43546 0 Loop time of 0.216573 on 1 procs for 350 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 = -389.435458831 -389.435462958 -389.435462958 Force two-norm initial, final = 0.0305892 5.69163e-05 Force max component initial, final = 0.0244698 2.0295e-05 Final line search alpha, max atom move = 1 2.0295e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18004 | 0.18004 | 0.18004 | 0.0 | 83.13 Neigh | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.27 Comm | 0.0068877 | 0.0068877 | 0.0068877 | 0.0 | 3.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.0068555 | 0.0068555 | 0.0068555 | 0.0 | 3.17 Other | | 0.02215 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 33468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33468 -389.43606 -389.43606 15.329938 15.481249 9.2838862 21.22468 -389.43606 0 33500 -389.43607 -389.43607 -0.34362174 -0.083227413 0.26810198 -1.2157398 -389.43607 0 33600 -389.43607 -389.43607 -0.35676448 -0.18550369 -0.48175603 -0.40303372 -389.43607 0 33700 -389.43607 -389.43607 -0.22998076 -0.33361244 -0.18684224 -0.16948759 -389.43607 0 33800 -389.43607 -389.43607 -0.057702852 0.049217447 -0.11974079 -0.10258522 -389.43607 0 33891 -389.43607 -389.43607 0.00020655111 0.001642432 -0.0024627299 0.0014399512 -389.43607 0 Loop time of 0.302696 on 1 procs for 423 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 = -389.43606328 -389.436067886 -389.436067886 Force two-norm initial, final = 0.0333006 4.99343e-06 Force max component initial, final = 0.0252024 2.92437e-06 Final line search alpha, max atom move = 1 2.92437e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26444 | 0.26444 | 0.26444 | 0.0 | 87.36 Neigh | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.38 Comm | 0.0085781 | 0.0085781 | 0.0085781 | 0.0 | 2.83 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.13 Other | | 0.02803 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 33891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33891 -389.43676 -389.43676 17.308149 19.757459 8.7990018 23.367987 -389.43676 0 33900 -389.43677 -389.43677 3.9841846 -1.4240112 -2.139664 15.516229 -389.43677 0 34000 -389.43677 -389.43677 -1.4538435 -0.82057224 -2.9351987 -0.60575965 -389.43677 0 34100 -389.43677 -389.43677 -0.59160439 -0.99685246 -0.53688407 -0.24107664 -389.43677 0 34200 -389.43677 -389.43677 -0.31900763 -0.49732113 0.12256179 -0.58226355 -389.43677 0 34300 -389.43677 -389.43677 0.0026116627 0.012991351 0.0010996584 -0.0062560218 -389.43677 0 34400 -389.43677 -389.43677 3.2958321e-05 4.9416711e-05 4.0709615e-05 8.7486381e-06 -389.43677 0 34500 -389.43677 -389.43677 2.2650822e-05 2.0589029e-05 2.7685332e-05 1.9678105e-05 -389.43677 0 34600 -389.43677 -389.43677 -8.9875958e-10 -1.8376597e-09 3.0969864e-10 -1.1683177e-09 -389.43677 0 34647 -389.43677 -389.43677 -1.0450738e-08 -1.0733059e-09 -1.8140358e-08 -1.2138551e-08 -389.43677 0 Loop time of 0.610119 on 1 procs for 756 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 = -389.436764538 -389.436770277 -389.436770277 Force two-norm initial, final = 0.038042 2.7318e-11 Force max component initial, final = 0.0277482 2.15416e-11 Final line search alpha, max atom move = 1 2.15416e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53993 | 0.53993 | 0.53993 | 0.0 | 88.50 Neigh | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.39 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 2.63 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.12 Other | | 0.05097 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 34647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34647 -389.43755 -389.43755 19.312064 23.945913 8.2901082 25.700171 -389.43755 0 34700 -389.43756 -389.43756 -1.0832151 -1.4037429 -0.74881711 -1.0970852 -389.43756 0 34800 -389.43756 -389.43756 -0.2737692 -0.17013664 -0.038826591 -0.61234438 -389.43756 0 34900 -389.43756 -389.43756 -0.30677971 0.041214203 -0.78307466 -0.17847867 -389.43756 0 35000 -389.43756 -389.43756 0.065607936 0.059230819 0.10138218 0.036210812 -389.43756 0 35100 -389.43756 -389.43756 -0.00011011545 -0.006025675 0.0014836287 0.0042117 -389.43756 0 35200 -389.43756 -389.43756 -0.0004317467 0.0007383998 -0.00062898745 -0.0014046525 -389.43756 0 35300 -389.43756 -389.43756 4.8100557e-05 4.4592812e-05 4.9223218e-05 5.0485643e-05 -389.43756 0 35329 -389.43756 -389.43756 7.0074441e-07 2.0387194e-07 5.9831005e-06 -4.0847392e-06 -389.43756 0 Loop time of 0.451653 on 1 procs for 682 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 = -389.437551839 -389.437558949 -389.437558949 Force two-norm initial, final = 0.0431085 1.25173e-08 Force max component initial, final = 0.0305185 7.10517e-09 Final line search alpha, max atom move = 1 7.10517e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37759 | 0.37759 | 0.37759 | 0.0 | 83.60 Neigh | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.34 Comm | 0.013441 | 0.013441 | 0.013441 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.14 Other | | 0.05831 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 35329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35329 -389.43842 -389.43842 21.242807 28.099085 7.6168018 28.012534 -389.43842 0 35400 -389.43842 -389.43842 2.0669259 0.99844303 2.5311971 2.6711375 -389.43842 0 35493 -389.43842 -389.43842 0.0042045205 0.014614976 -0.036038048 0.034036633 -389.43842 0 Loop time of 0.104599 on 1 procs for 164 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 = -389.438415094 -389.438423574 -389.438423574 Force two-norm initial, final = 0.0482331 6.88265e-05 Force max component initial, final = 0.0333683 4.27984e-05 Final line search alpha, max atom move = 1 4.27984e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088691 | 0.088691 | 0.088691 | 0.0 | 84.79 Neigh | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 1.09 Comm | 0.0034544 | 0.0034544 | 0.0034544 | 0.0 | 3.30 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.13 Other | | 0.01116 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 35493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35493 -389.43934 -389.43934 23.072114 32.177914 6.8766346 30.161794 -389.43934 0 35500 -389.43935 -389.43935 1.0365848 0.9426422 1.5561621 0.61095002 -389.43935 0 35600 -389.43935 -389.43935 0.63175609 1.2658431 0.42798341 0.20144181 -389.43935 0 35700 -389.43935 -389.43935 0.18768152 0.55378531 0.065751363 -0.05649211 -389.43935 0 35800 -389.43935 -389.43935 0.0680628 0.24655102 -0.02593326 -0.016429366 -389.43935 0 35900 -389.43935 -389.43935 -0.0005763518 -0.00033970705 -0.00090763888 -0.00048170948 -389.43935 0 36000 -389.43935 -389.43935 -5.5855218e-05 1.1201975e-06 -0.000180354 1.1668148e-05 -389.43935 0 36100 -389.43935 -389.43935 -4.4445492e-05 -9.5835439e-05 2.447817e-05 -6.1979208e-05 -389.43935 0 36200 -389.43935 -389.43935 3.1331015e-08 1.5651485e-08 8.0297255e-08 -1.9556958e-09 -389.43935 0 36300 -389.43935 -389.43935 -2.2934638e-07 -2.0028727e-07 -3.2909373e-07 -1.5865814e-07 -389.43935 0 36400 -389.43935 -389.43935 -1.0683736e-08 -8.1111887e-09 -1.1491119e-08 -1.24489e-08 -389.43935 0 36428 -389.43935 -389.43935 -1.1373853e-08 -1.6760495e-08 -1.5556173e-08 -1.80489e-09 -389.43935 0 Loop time of 0.623088 on 1 procs for 935 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 = -389.439343902 -389.439353842 -389.439353842 Force two-norm initial, final = 0.0532694 2.93341e-11 Force max component initial, final = 0.0382135 1.99046e-11 Final line search alpha, max atom move = 1 1.99046e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53601 | 0.53601 | 0.53601 | 0.0 | 86.02 Neigh | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.29 Comm | 0.019679 | 0.019679 | 0.019679 | 0.0 | 3.16 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.14 Other | | 0.06454 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 36428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36428 -389.44033 -389.44033 24.781906 35.50058 6.289939 32.555201 -389.44033 0 36500 -389.44034 -389.44034 1.0642224 2.3778852 0.37137842 0.44340356 -389.44034 0 36600 -389.44034 -389.44034 0.16656357 0.324231 -0.014259558 0.18971926 -389.44034 0 36700 -389.44034 -389.44034 0.51816353 0.32249387 0.78680974 0.44518697 -389.44034 0 36800 -389.44034 -389.44034 0.014072823 0.011443559 -0.069858527 0.10063344 -389.44034 0 36900 -389.44034 -389.44034 -0.0011121193 -0.0021546039 -0.00051786035 -0.00066389356 -389.44034 0 37000 -389.44034 -389.44034 -5.9924603e-05 4.9400648e-05 -0.00010244971 -0.00012672474 -389.44034 0 37100 -389.44034 -389.44034 1.1345373e-06 1.2550911e-06 1.0373388e-06 1.1111819e-06 -389.44034 0 37200 -389.44034 -389.44034 -1.4098109e-10 -3.6677276e-11 9.6075504e-09 -9.9938164e-09 -389.44034 0 37296 -389.44034 -389.44034 8.2860905e-10 -9.3474398e-11 1.2432678e-10 2.4549748e-09 -389.44034 0 Loop time of 0.518003 on 1 procs for 868 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440329166 -389.440341062 -389.440341062 Force two-norm initial, final = 0.0579683 5.58914e-12 Force max component initial, final = 0.0421612 2.91558e-12 Final line search alpha, max atom move = 1 2.91558e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44227 | 0.44227 | 0.44227 | 0.0 | 85.38 Neigh | 0.0035675 | 0.0035675 | 0.0035675 | 0.0 | 0.69 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 3.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.15 Other | | 0.05432 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 37296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37296 -389.44137 -389.44137 25.352593 36.398411 5.3996221 34.259747 -389.44137 0 37300 -389.44137 -389.44137 -5.9330496 1.335844 -31.776385 12.641392 -389.44137 0 37400 -389.44138 -389.44138 -1.4637734 -0.98298491 -1.2591071 -2.1492281 -389.44138 0 37500 -389.44138 -389.44138 -1.0420549 -1.3395626 -1.1984609 -0.58814112 -389.44138 0 37600 -389.44138 -389.44138 -0.53115302 -0.43046342 -1.1814532 0.018457554 -389.44138 0 37700 -389.44138 -389.44138 -0.0097597715 -0.0029527868 -0.02008262 -0.0062439073 -389.44138 0 37800 -389.44138 -389.44138 0.0012824944 -8.2772056e-05 0.0061747161 -0.0022444608 -389.44138 0 37900 -389.44138 -389.44138 -3.5559497e-07 7.0664636e-07 -2.3092191e-06 5.3578778e-07 -389.44138 0 38000 -389.44138 -389.44138 -1.0877105e-08 -1.1065865e-07 4.0180503e-08 3.7846831e-08 -389.44138 0 38062 -389.44138 -389.44138 1.0269141e-08 1.0650588e-08 1.1669988e-08 8.4868462e-09 -389.44138 0 Loop time of 0.574939 on 1 procs for 766 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 = -389.441370514 -389.441383805 -389.441383805 Force two-norm initial, final = 0.0599963 2.47879e-11 Force max component initial, final = 0.0432294 1.38612e-11 Final line search alpha, max atom move = 1 1.38612e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45835 | 0.45835 | 0.45835 | 0.0 | 79.72 Neigh | 0.0046074 | 0.0046074 | 0.0046074 | 0.0 | 0.80 Comm | 0.046401 | 0.046401 | 0.046401 | 0.0 | 8.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.0647 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 38062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38062 -389.44247 -389.44247 25.669677 36.64873 4.4822615 35.878039 -389.44247 0 38100 -389.44249 -389.44249 -0.19219895 0.42087029 -0.68658505 -0.31088209 -389.44249 0 38200 -389.44249 -389.44249 -0.53431761 -0.23197346 -0.42808313 -0.94289626 -389.44249 0 38300 -389.44249 -389.44249 -0.31310942 -0.29747553 -0.562754 -0.079098729 -389.44249 0 38400 -389.44249 -389.44249 -0.22696937 -0.28986886 -0.25619346 -0.13484579 -389.44249 0 38500 -389.44249 -389.44249 -0.0073243023 0.016005576 -0.015826009 -0.022152473 -389.44249 0 38600 -389.44249 -389.44249 0.0016702235 0.001605685 0.0019483664 0.0014566191 -389.44249 0 38700 -389.44249 -389.44249 -3.983169e-07 2.0749301e-06 -7.3858316e-06 4.1159507e-06 -389.44249 0 38800 -389.44249 -389.44249 -4.5658952e-07 -6.3764547e-07 -4.47251e-07 -2.8487209e-07 -389.44249 0 38900 -389.44249 -389.44249 1.5522248e-09 7.7774443e-09 3.7070686e-09 -6.8278384e-09 -389.44249 0 38980 -389.44249 -389.44249 1.7327825e-10 1.397028e-09 1.3873437e-09 -2.264537e-09 -389.44249 0 Loop time of 0.61269 on 1 procs for 918 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442473413 -389.442488121 -389.442488121 Force two-norm initial, final = 0.0614374 4.29542e-12 Force max component initial, final = 0.0435289 2.68966e-12 Final line search alpha, max atom move = 1 2.68966e-12 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52883 | 0.52883 | 0.52883 | 0.0 | 86.31 Neigh | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.34 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 3.07 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.13 Other | | 0.062 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 38980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38980 -389.44364 -389.44364 26.061018 36.932445 3.6175458 37.633062 -389.44364 0 39000 -389.44366 -389.44366 2.13801 2.0548231 4.5851259 -0.22591902 -389.44366 0 39100 -389.44366 -389.44366 0.11083058 -0.086355589 0.069703682 0.34914365 -389.44366 0 39200 -389.44366 -389.44366 0.059837223 0.031868056 0.052198081 0.095445532 -389.44366 0 39300 -389.44366 -389.44366 0.092811951 0.073307589 0.11135611 0.093772156 -389.44366 0 39400 -389.44366 -389.44366 0.035547591 0.034817115 0.027132429 0.044693227 -389.44366 0 39500 -389.44366 -389.44366 -0.00010277979 -0.0001563446 -9.1936837e-06 -0.00014280108 -389.44366 0 39600 -389.44366 -389.44366 -1.7695427e-05 -4.7541798e-05 -0.00013551183 0.00012996734 -389.44366 0 39700 -389.44366 -389.44366 1.5910971e-07 -1.0803696e-05 6.5278639e-06 4.7531607e-06 -389.44366 0 39800 -389.44366 -389.44366 -9.6918438e-08 -9.6394895e-08 -9.5716582e-08 -9.8643836e-08 -389.44366 0 39811 -389.44366 -389.44366 5.6945303e-10 -5.9509101e-11 -5.1836196e-09 6.9514878e-09 -389.44366 0 Loop time of 0.700052 on 1 procs for 831 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 = -389.443644748 -389.443661145 -389.443661145 Force two-norm initial, final = 0.0630755 1.25411e-11 Force max component initial, final = 0.0447003 8.25689e-12 Final line search alpha, max atom move = 1 8.25689e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57751 | 0.57751 | 0.57751 | 0.0 | 82.50 Neigh | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.28 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.51 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.11 Other | | 0.102 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 39811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39811 -389.44489 -389.44489 26.575954 37.254386 2.8390794 39.634395 -389.44489 0 39900 -389.44491 -389.44491 0.081601021 0.0088196737 0.15489866 0.081084724 -389.44491 0 40000 -389.44491 -389.44491 -0.11240669 -0.024918129 -0.19517864 -0.11712329 -389.44491 0 40100 -389.44491 -389.44491 -0.070080821 -0.043375476 -0.10321455 -0.063652434 -389.44491 0 40200 -389.44491 -389.44491 -0.0036254009 -0.0013414341 -0.012388279 0.0028535103 -389.44491 0 40300 -389.44491 -389.44491 0.016569385 0.018657903 0.015684104 0.015366148 -389.44491 0 40346 -389.44491 -389.44491 2.9622298e-06 0.00030061907 -0.00039248552 0.00010075313 -389.44491 0 Loop time of 0.370796 on 1 procs for 535 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 = -389.444892512 -389.444910942 -389.444910942 Force two-norm initial, final = 0.0650102 1.5917e-06 Force max component initial, final = 0.04708 4.66258e-07 Final line search alpha, max atom move = 1 4.66258e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30975 | 0.30975 | 0.30975 | 0.0 | 83.54 Neigh | 0.0066578 | 0.0066578 | 0.0066578 | 0.0 | 1.80 Comm | 0.012641 | 0.012641 | 0.012641 | 0.0 | 3.41 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.16 Other | | 0.04107 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 40346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40346 -389.44622 -389.44622 26.505088 36.565046 2.0433311 40.906887 -389.44622 0 40400 -389.44624 -389.44624 -3.6324394 -2.7675885 -3.1300016 -4.9997282 -389.44624 0 40500 -389.44624 -389.44624 0.47818234 0.49108345 0.46200607 0.4814575 -389.44624 0 40600 -389.44624 -389.44624 0.023653431 -0.2669162 0.12163793 0.21623857 -389.44624 0 40700 -389.44624 -389.44624 -0.074818491 -0.1098079 -0.045975288 -0.068672287 -389.44624 0 40800 -389.44624 -389.44624 -0.0042463861 -0.003918322 -0.0057918395 -0.0030289967 -389.44624 0 40900 -389.44624 -389.44624 -2.7596553e-05 -6.9405734e-05 0.00035191401 -0.00036529793 -389.44624 0 41000 -389.44624 -389.44624 2.5850415e-06 1.8625105e-06 4.6167e-06 1.2759141e-06 -389.44624 0 41100 -389.44624 -389.44624 4.760561e-08 7.0607996e-08 1.7013929e-08 5.5194905e-08 -389.44624 0 41126 -389.44624 -389.44624 3.3778662e-09 6.6524287e-09 1.6937647e-09 1.7874052e-09 -389.44624 0 Loop time of 0.490939 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446224103 -389.446243965 -389.446243965 Force two-norm initial, final = 0.0655304 2.68981e-11 Force max component initial, final = 0.0485943 7.90286e-12 Final line search alpha, max atom move = 1 7.90286e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41652 | 0.41652 | 0.41652 | 0.0 | 84.84 Neigh | 0.0052178 | 0.0052178 | 0.0052178 | 0.0 | 1.06 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 3.31 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.14 Other | | 0.05209 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 41126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41126 -389.44763 -389.44763 25.614963 34.233937 1.3437677 41.267183 -389.44763 0 41200 -389.44765 -389.44765 -0.36981937 2.7893036 -0.038578382 -3.8601833 -389.44765 0 41300 -389.44765 -389.44765 -0.057608348 -0.068305296 -0.058513563 -0.046006184 -389.44765 0 41400 -389.44765 -389.44765 -0.045933768 -0.025921209 -0.026190002 -0.085690093 -389.44765 0 41500 -389.44765 -389.44765 -2.5312808e-05 5.7276059e-06 5.0048727e-05 -0.00013171476 -389.44765 0 41535 -389.44765 -389.44765 7.4823517e-05 6.2220063e-05 0.00010479318 5.7457311e-05 -389.44765 0 Loop time of 0.270014 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 = -389.447632809 -389.447653016 -389.447653016 Force two-norm initial, final = 0.0640067 7.39186e-07 Force max component initial, final = 0.0490252 2.12959e-07 Final line search alpha, max atom move = 1 2.12959e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22633 | 0.22633 | 0.22633 | 0.0 | 83.82 Neigh | 0.0050297 | 0.0050297 | 0.0050297 | 0.0 | 1.86 Comm | 0.0091579 | 0.0091579 | 0.0091579 | 0.0 | 3.39 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.16 Other | | 0.02898 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 41535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41535 -389.44911 -389.44911 24.798506 31.854449 0.76050601 41.780562 -389.44911 0 41600 -389.44912 -389.44912 -4.9467413 -4.1510034 -5.7167932 -4.9724272 -389.44912 0 41700 -389.44913 -389.44913 0.28103364 0.35140118 0.3189925 0.17270723 -389.44913 0 41800 -389.44913 -389.44913 -0.019865244 -0.023218459 -0.12731149 0.090934212 -389.44913 0 41900 -389.44913 -389.44913 -0.00087314466 -0.00078027622 5.4068971e-05 -0.0018932267 -389.44913 0 41909 -389.44913 -389.44913 0.00031500521 0.0037716688 0.0007944698 -0.003621123 -389.44913 0 Loop time of 0.358241 on 1 procs for 374 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 = -389.449105252 -389.44912609 -389.44912609 Force two-norm initial, final = 0.0626987 2.0441e-05 Force max component initial, final = 0.049638 4.89128e-06 Final line search alpha, max atom move = 1 4.89128e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31873 | 0.31873 | 0.31873 | 0.0 | 88.97 Neigh | 0.0039308 | 0.0039308 | 0.0039308 | 0.0 | 1.10 Comm | 0.0083883 | 0.0083883 | 0.0083883 | 0.0 | 2.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.11 Other | | 0.02674 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 41909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41909 -389.45063 -389.45063 24.117369 29.524642 0.30450284 42.522962 -389.45063 0 42000 -389.45065 -389.45065 -4.9227707 -5.0026533 -4.6933186 -5.0723402 -389.45065 0 42100 -389.45065 -389.45065 0.082985604 0.15333544 0.026185674 0.069435699 -389.45065 0 42200 -389.45065 -389.45065 -0.1832613 -0.25764979 -0.1184473 -0.17368681 -389.45065 0 42300 -389.45065 -389.45065 -0.0059204526 -0.0015304863 -0.0070792915 -0.00915158 -389.45065 0 42327 -389.45065 -389.45065 -0.00032947904 7.4804161e-05 0.0012370294 -0.0023002707 -389.45065 0 Loop time of 0.337945 on 1 procs for 418 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 = -389.450630573 -389.450653724 -389.450653724 Force two-norm initial, final = 0.0617701 1.32231e-05 Force max component initial, final = 0.0505231 3.05807e-06 Final line search alpha, max atom move = 1 3.05807e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28426 | 0.28426 | 0.28426 | 0.0 | 84.12 Neigh | 0.013534 | 0.013534 | 0.013534 | 0.0 | 4.00 Comm | 0.0099339 | 0.0099339 | 0.0099339 | 0.0 | 2.94 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.02973 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 42327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42327 -389.45221 -389.45221 20.691133 27.137452 -2.2591395 37.195085 -389.45221 0 42400 -389.45224 -389.45224 -0.42698503 1.4191713 -5.6061541 2.9060277 -389.45224 0 42500 -389.45224 -389.45224 0.89545628 0.89684664 1.3703092 0.41921302 -389.45224 0 42600 -389.45224 -389.45224 -0.74071029 -0.33682387 -0.46061936 -1.4246876 -389.45224 0 42700 -389.45224 -389.45224 -0.08041576 -0.092987149 -0.092890963 -0.05536917 -389.45224 0 42800 -389.45224 -389.45224 -0.0192583 -0.024627755 -0.015541422 -0.017605722 -389.45224 0 42900 -389.45224 -389.45224 -3.5375964e-08 -3.7394059e-07 1.0402719e-06 -7.7245921e-07 -389.45224 0 43000 -389.45224 -389.45224 -5.6970113e-07 -5.7825853e-07 -5.9992257e-07 -5.3092229e-07 -389.45224 0 43036 -389.45224 -389.45224 1.0572527e-08 1.2682507e-07 -2.8096328e-08 -6.7011161e-08 -389.45224 0 Loop time of 0.459025 on 1 procs for 709 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452213777 -389.452241534 -389.452241534 Force two-norm initial, final = 0.0549854 1.83099e-10 Force max component initial, final = 0.0441966 1.50709e-10 Final line search alpha, max atom move = 1 1.50709e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37176 | 0.37176 | 0.37176 | 0.0 | 80.99 Neigh | 0.023907 | 0.023907 | 0.023907 | 0.0 | 5.21 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 3.51 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.15 Other | | 0.04646 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43036 -389.45384 -389.45384 24.449942 24.993007 0.85461443 47.502204 -389.45384 0 43100 -389.45386 -389.45386 -0.070809216 -0.42248379 0.96796784 -0.7579117 -389.45386 0 43200 -389.45386 -389.45386 0.012601159 -0.010953063 0.02564058 0.02311596 -389.45386 0 43300 -389.45386 -389.45386 0.020005048 0.009197077 0.036329468 0.0144886 -389.45386 0 43349 -389.45386 -389.45386 -0.0073347772 -0.0071017913 -0.0096942602 -0.00520828 -389.45386 0 Loop time of 0.233657 on 1 procs for 313 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 = -389.453839941 -389.453860447 -389.453860447 Force two-norm initial, final = 0.0640662 1.58314e-05 Force max component initial, final = 0.0564481 1.15209e-05 Final line search alpha, max atom move = 1 1.15209e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20029 | 0.20029 | 0.20029 | 0.0 | 85.72 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 1.90 Comm | 0.0068481 | 0.0068481 | 0.0068481 | 0.0 | 2.93 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.13 Other | | 0.02173 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 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 : 43349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43349 -389.45547 -389.45547 26.431988 23.131003 2.5564866 53.608474 -389.45547 0 43400 -389.45549 -389.45549 0.11997198 -0.16071631 0.07452583 0.44610642 -389.45549 0 43500 -389.45549 -389.45549 -0.34702918 -0.31773801 -0.26621702 -0.45713253 -389.45549 0 43600 -389.45549 -389.45549 -0.1033682 -0.11350273 -0.20585602 0.0092541667 -389.45549 0 43700 -389.45549 -389.45549 -0.045157793 -0.014918434 -0.028296108 -0.092258837 -389.45549 0 43800 -389.45549 -389.45549 -0.01196824 -0.032774986 0.020685539 -0.023815273 -389.45549 0 43900 -389.45549 -389.45549 -0.0028929266 -0.0015672271 -0.012920636 0.0058090833 -389.45549 0 43912 -389.45549 -389.45549 -0.0020381272 -0.00762628 0.0025210969 -0.0010091985 -389.45549 0 Loop time of 0.399993 on 1 procs for 563 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 = -389.455474946 -389.455493934 -389.455493934 Force two-norm initial, final = 0.0697578 1.26542e-05 Force max component initial, final = 0.0637075 9.06322e-06 Final line search alpha, max atom move = 1 9.06322e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34644 | 0.34644 | 0.34644 | 0.0 | 86.61 Neigh | 0.0042536 | 0.0042536 | 0.0042536 | 0.0 | 1.06 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 2.93 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.03697 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 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 : 43912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43912 -389.45711 -389.45711 27.864959 21.359783 3.8363719 58.398723 -389.45711 0 44000 -389.45713 -389.45713 -0.79036445 2.1510727 -2.0635964 -2.4585696 -389.45713 0 44100 -389.45713 -389.45713 0.01299759 0.036172879 0.016825661 -0.014005772 -389.45713 0 44200 -389.45713 -389.45713 0.00019418952 -0.0055921393 0.011917377 -0.005742669 -389.45713 0 44300 -389.45713 -389.45713 0.0018879331 -0.007208135 0.018072299 -0.0052003646 -389.45713 0 44400 -389.45713 -389.45713 2.0588484e-05 0.00037174841 -0.00039889467 8.8911708e-05 -389.45713 0 44500 -389.45713 -389.45713 -1.3358816e-07 -9.5446091e-08 -2.140459e-07 -9.1272479e-08 -389.45713 0 44600 -389.45713 -389.45713 -7.9900239e-09 4.2443357e-08 -3.8892343e-08 -2.7521086e-08 -389.45713 0 44691 -389.45713 -389.45713 -1.4566004e-08 6.2954181e-09 -3.125407e-08 -1.8739361e-08 -389.45713 0 Loop time of 0.64398 on 1 procs for 779 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 = -389.457111871 -389.457130102 -389.457130102 Force two-norm initial, final = 0.0743705 4.44907e-11 Force max component initial, final = 0.0694031 3.7146e-11 Final line search alpha, max atom move = 1 3.7146e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56014 | 0.56014 | 0.56014 | 0.0 | 86.98 Neigh | 0.0036201 | 0.0036201 | 0.0036201 | 0.0 | 0.56 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.47 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.06349 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 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 : 44691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44691 -389.45874 -389.45874 29.052926 19.75016 4.8555974 62.55302 -389.45874 0 44700 -389.45875 -389.45875 -4.3666485 -3.7429236 -1.8466859 -7.510336 -389.45875 0 44800 -389.45876 -389.45876 0.6133799 0.58022861 -0.24117442 1.5010855 -389.45876 0 44900 -389.45876 -389.45876 0.02172978 0.023003304 -0.0011841095 0.043370146 -389.45876 0 44916 -389.45876 -389.45876 -0.043953385 -0.202827 -0.026524937 0.097491779 -389.45876 0 Loop time of 0.257407 on 1 procs for 225 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.458740219 -389.458758069 -389.458758069 Force two-norm initial, final = 0.0785243 0.000294296 Force max component initial, final = 0.074343 0.000241061 Final line search alpha, max atom move = 0.125 3.01326e-05 Iterations, force evaluations = 225 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21376 | 0.21376 | 0.21376 | 0.0 | 83.04 Neigh | 0.0073175 | 0.0073175 | 0.0073175 | 0.0 | 2.84 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 8.25 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.08 Other | | 0.01486 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 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 : 44916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44916 -389.46035 -389.46035 30.27449 18.302971 5.6966728 66.823826 -389.46035 0 45000 -389.46044 -389.46044 -0.046584609 -1.047897 -1.6496948 2.5578379 -389.46044 0 45100 -389.46044 -389.46044 -0.19076749 0.20848721 0.10675888 -0.88754856 -389.46044 0 45200 -389.46044 -389.46044 -0.13924159 -0.21626625 -0.14521621 -0.056242297 -389.46044 0 45300 -389.46044 -389.46044 0.26501943 0.21527451 0.30789385 0.27188992 -389.46044 0 45400 -389.46044 -389.46044 0.00052561864 0.0023242297 -0.0024812456 0.0017338717 -389.46044 0 45500 -389.46044 -389.46044 -0.00015590642 -0.00027575906 -9.8812217e-05 -9.3147966e-05 -389.46044 0 45600 -389.46044 -389.46044 3.3432568e-06 5.1053968e-06 3.6050941e-06 1.3192795e-06 -389.46044 0 45626 -389.46044 -389.46044 8.6625438e-07 2.2589321e-06 4.8398619e-07 -1.4415519e-07 -389.46044 0 Loop time of 0.47542 on 1 procs for 710 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 = -389.460348615 -389.460441109 -389.460441109 Force two-norm initial, final = 0.083 5.49642e-09 Force max component initial, final = 0.0794215 2.68511e-09 Final line search alpha, max atom move = 1 2.68511e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38491 | 0.38491 | 0.38491 | 0.0 | 80.96 Neigh | 0.018888 | 0.018888 | 0.018888 | 0.0 | 3.97 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 5.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.13 Other | | 0.04362 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 59 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 : 45626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45626 -389.46206 -389.46206 28.378583 17.243859 4.2051036 63.686787 -389.46206 0 45700 -389.46208 -389.46208 1.0802298 1.4535675 1.5775106 0.20961151 -389.46208 0 45800 -389.46208 -389.46208 0.47066941 0.58969848 0.72012015 0.10218959 -389.46208 0 45900 -389.46208 -389.46208 0.15977441 -0.081074441 0.56801981 -0.0076221481 -389.46208 0 46000 -389.46208 -389.46208 0.92677166 0.87431305 0.93833322 0.9676687 -389.46208 0 46100 -389.46208 -389.46208 -0.048618122 -0.1051316 -0.015604343 -0.025118425 -389.46208 0 46200 -389.46208 -389.46208 -0.0092697562 -0.018697018 -0.0038174446 -0.0052948055 -389.46208 0 46207 -389.46208 -389.46208 -0.011637712 -0.012817453 -0.0083629797 -0.013732703 -389.46208 0 Loop time of 0.514332 on 1 procs for 581 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 = -389.462055697 -389.462081051 -389.462081051 Force two-norm initial, final = 0.0789371 2.45304e-05 Force max component initial, final = 0.0757005 1.63227e-05 Final line search alpha, max atom move = 1 1.63227e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43098 | 0.43098 | 0.43098 | 0.0 | 83.79 Neigh | 0.0070839 | 0.0070839 | 0.0070839 | 0.0 | 1.38 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 2.46 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.10 Other | | 0.06296 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 18 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 : 46207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46207 -389.46367 -389.46367 29.070138 16.153409 4.6403443 66.41666 -389.46367 0 46300 -389.4637 -389.4637 1.5473381 0.93510887 0.36797659 3.338929 -389.4637 0 46400 -389.4637 -389.4637 1.0759106 2.7865226 0.45312114 -0.011911896 -389.4637 0 46500 -389.4637 -389.4637 0.93942652 0.70557716 2.0389322 0.073770251 -389.4637 0 46600 -389.4637 -389.4637 1.1443824 1.2539372 0.99116223 1.1880477 -389.4637 0 46681 -389.4637 -389.4637 -0.055874246 -0.045162936 -0.072547922 -0.049911881 -389.4637 0 Loop time of 0.321441 on 1 procs for 474 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463671216 -389.463699271 -389.463699271 Force two-norm initial, final = 0.0818043 0.000118515 Force max component initial, final = 0.0789492 8.62446e-05 Final line search alpha, max atom move = 1 8.62446e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26803 | 0.26803 | 0.26803 | 0.0 | 83.38 Neigh | 0.0068095 | 0.0068095 | 0.0068095 | 0.0 | 2.12 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 3.41 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.15 Other | | 0.03509 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46681 -389.46526 -389.46526 29.875581 15.103442 5.1604945 69.362806 -389.46526 0 46700 -389.46528 -389.46528 -4.9403163 -3.00764 -2.3344609 -9.4788479 -389.46528 0 46800 -389.46529 -389.46529 -1.349995 -2.5470978 -1.5563932 0.053506063 -389.46529 0 46900 -389.46529 -389.46529 -0.23324919 -0.31394312 0.24460706 -0.6304115 -389.46529 0 47000 -389.46529 -389.46529 -0.095993967 -0.23862567 -0.0027904185 -0.046565811 -389.46529 0 47100 -389.46529 -389.46529 0.0013559869 0.0013199289 0.0023955699 0.00035246196 -389.46529 0 47111 -389.46529 -389.46529 -0.018731822 -0.027237066 -0.018040772 -0.010917629 -389.46529 0 Loop time of 0.318117 on 1 procs for 430 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 = -389.465259656 -389.465290925 -389.465290925 Force two-norm initial, final = 0.0849932 4.12978e-05 Force max component initial, final = 0.0824555 3.23801e-05 Final line search alpha, max atom move = 1 3.23801e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26273 | 0.26273 | 0.26273 | 0.0 | 82.59 Neigh | 0.0090404 | 0.0090404 | 0.0090404 | 0.0 | 2.84 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 4.52 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.13 Other | | 0.03146 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 47111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47111 -389.46682 -389.46682 30.92557 14.17456 5.9526641 72.649485 -389.46682 0 47200 -389.46685 -389.46685 2.0483798 0.27054978 3.0212065 2.853383 -389.46685 0 47300 -389.46685 -389.46685 0.43864919 0.34169489 0.040876698 0.93337599 -389.46685 0 47400 -389.46685 -389.46685 0.25097379 0.16216482 0.64147719 -0.050720642 -389.46685 0 47500 -389.46685 -389.46685 0.019658885 0.12831702 -0.087675524 0.018335161 -389.46685 0 47600 -389.46685 -389.46685 -0.0030932447 -0.0031937307 -0.0032697599 -0.0028162434 -389.46685 0 47700 -389.46685 -389.46685 5.8726372e-05 0.00042682019 0.00020904632 -0.00045968739 -389.46685 0 47762 -389.46685 -389.46685 1.0178091e-07 -1.8113359e-06 8.5410086e-07 1.2625778e-06 -389.46685 0 Loop time of 0.552073 on 1 procs for 651 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 = -389.466818153 -389.466853166 -389.466853166 Force two-norm initial, final = 0.0886798 1.79678e-08 Force max component initial, final = 0.0863672 3.80384e-09 Final line search alpha, max atom move = 1 3.80384e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45504 | 0.45504 | 0.45504 | 0.0 | 82.42 Neigh | 0.0098476 | 0.0098476 | 0.0098476 | 0.0 | 1.78 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 3.13 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.14 Other | | 0.06904 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 47762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47762 -389.46835 -389.46835 32.107414 13.293494 6.8670385 76.161709 -389.46835 0 47800 -389.46838 -389.46838 3.2084703 3.1463936 3.5087565 2.9702609 -389.46838 0 47900 -389.46839 -389.46839 -0.095666348 -0.088300324 0.043197874 -0.24189659 -389.46839 0 48000 -389.46839 -389.46839 -0.41676694 -0.43416668 -0.08468762 -0.73144651 -389.46839 0 48100 -389.46839 -389.46839 0.28742832 0.33537434 0.26911821 0.25779242 -389.46839 0 48200 -389.46839 -389.46839 -0.040401096 -0.04029375 -0.04483179 -0.036077747 -389.46839 0 48300 -389.46839 -389.46839 8.975789e-05 -0.00033894445 0.0002189493 0.00038926882 -389.46839 0 48400 -389.46839 -389.46839 4.097856e-06 3.2706944e-05 -6.0970581e-06 -1.4316317e-05 -389.46839 0 48500 -389.46839 -389.46839 2.3167897e-07 2.4673614e-07 2.4937987e-07 1.989209e-07 -389.46839 0 48588 -389.46839 -389.46839 -9.2244753e-10 7.1598712e-09 -1.4514574e-09 -8.4757563e-09 -389.46839 0 Loop time of 0.763824 on 1 procs for 826 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 = -389.468345897 -389.468385391 -389.468385391 Force two-norm initial, final = 0.0926971 1.94345e-11 Force max component initial, final = 0.0905479 1.00763e-11 Final line search alpha, max atom move = 1 1.00763e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64732 | 0.64732 | 0.64732 | 0.0 | 84.75 Neigh | 0.010387 | 0.010387 | 0.010387 | 0.0 | 1.36 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 2.90 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.14 Other | | 0.08276 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 48588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48588 -389.46984 -389.46984 33.670489 13.081258 7.9955013 79.934708 -389.46984 0 48600 -389.46987 -389.46987 3.6299442 11.594547 2.5072657 -3.2119805 -389.46987 0 48700 -389.46989 -389.46989 1.5163452 1.7168783 1.1372482 1.6949092 -389.46989 0 48800 -389.46989 -389.46989 -0.21497447 -0.61026062 0.3399549 -0.37461769 -389.46989 0 48900 -389.46989 -389.46989 0.20168422 0.3228572 0.26671375 0.015481724 -389.46989 0 49000 -389.46989 -389.46989 0.056704047 -0.042824621 0.15975781 0.053178952 -389.46989 0 49100 -389.46989 -389.46989 0.060938654 0.11324438 0.10901458 -0.039443002 -389.46989 0 49200 -389.46989 -389.46989 0.026303676 0.028912257 0.018906967 0.031091804 -389.46989 0 49300 -389.46989 -389.46989 -0.17755805 -0.1935073 -0.15171759 -0.18744926 -389.46989 0 49400 -389.46989 -389.46989 0.0018748814 0.0018441317 0.0022020885 0.001578424 -389.46989 0 49500 -389.46989 -389.46989 1.3878329e-08 2.0980821e-07 1.6033375e-07 -3.2850697e-07 -389.46989 0 49600 -389.46989 -389.46989 2.1118616e-08 1.7399148e-08 4.8564153e-08 -2.6074542e-09 -389.46989 0 49700 -389.46989 -389.46989 -1.9481954e-09 1.5349457e-10 3.2362727e-09 -9.2343534e-09 -389.46989 0 49718 -389.46989 -389.46989 -8.3629456e-10 -1.8850606e-09 5.63237e-09 -6.2561931e-09 -389.46989 0 Loop time of 1.17006 on 1 procs for 1130 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 = -389.469844001 -389.469889115 -389.469889115 Force two-norm initial, final = 0.0972111 1.04622e-11 Force max component initial, final = 0.0950395 7.43805e-12 Final line search alpha, max atom move = 1 7.43805e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99051 | 0.99051 | 0.99051 | 0.0 | 84.65 Neigh | 0.0079315 | 0.0079315 | 0.0079315 | 0.0 | 0.68 Comm | 0.028313 | 0.028313 | 0.028313 | 0.0 | 2.42 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.11 Other | | 0.1418 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 49718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49718 -389.47134 -389.47134 45.409543 19.69194 11.357406 105.17928 -389.47134 0 49800 -389.47139 -389.47139 -1.0351519 -0.39341086 -1.0025959 -1.7094488 -389.47139 0 49900 -389.47139 -389.47139 0.65990494 0.44379839 0.64696425 0.88895218 -389.47139 0 50000 -389.4714 -389.4714 -0.0025777457 0.019161663 -0.050084963 0.023190063 -389.4714 0 50100 -389.4714 -389.4714 -0.0026899117 -0.0021031564 -0.013602022 0.0076354432 -389.4714 0 50103 -389.4714 -389.4714 -0.0020298527 -0.047705106 0.017529448 0.0240861 -389.4714 0 Loop time of 0.58082 on 1 procs for 385 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 = -389.4713417 -389.471395074 -389.471395074 Force two-norm initial, final = 0.128543 6.70468e-05 Force max component initial, final = 0.125063 5.67274e-05 Final line search alpha, max atom move = 1 5.67274e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51229 | 0.51229 | 0.51229 | 0.0 | 88.20 Neigh | 0.010345 | 0.010345 | 0.010345 | 0.0 | 1.78 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 1.77 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.04739 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 50103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50103 -389.47268 -389.47268 19.472092 5.2547855 7.1856675 45.975824 -389.47268 0 50200 -389.47269 -389.47269 0.052189996 0.045396463 0.084223378 0.026950145 -389.47269 0 50300 -389.47269 -389.47269 0.0011057335 -0.009423407 0.00011273008 0.012627877 -389.47269 0 50400 -389.47269 -389.47269 0.0003624301 0.00043494583 0.00045565878 0.0001966857 -389.47269 0 50500 -389.47269 -389.47269 -9.4099578e-09 1.1356052e-07 -1.8133371e-07 3.9543318e-08 -389.47269 0 50600 -389.47269 -389.47269 1.0385646e-08 7.7878461e-09 2.4628971e-08 -1.2598806e-09 -389.47269 0 50624 -389.47269 -389.47269 1.8058707e-09 -8.9910727e-09 -1.0896138e-08 2.5304823e-08 -389.47269 0 Loop time of 0.547782 on 1 procs for 521 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472681428 -389.472690235 -389.472690235 Force two-norm initial, final = 0.0559271 3.57317e-11 Force max component initial, final = 0.0546705 3.00898e-11 Final line search alpha, max atom move = 1 3.00898e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45989 | 0.45989 | 0.45989 | 0.0 | 83.96 Neigh | 0.0037827 | 0.0037827 | 0.0037827 | 0.0 | 0.69 Comm | 0.027246 | 0.027246 | 0.027246 | 0.0 | 4.97 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.05625 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 50624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50624 -389.47365 -389.47365 -2.9684759 -7.0745282 3.3259445 -5.156844 -389.47365 0 50700 -389.47365 -389.47365 -0.0023258699 -0.0023812471 -1.3802557e-05 -0.0045825601 -389.47365 0 50800 -389.47365 -389.47365 0.00014018896 0.00083631309 0.00017378783 -0.00058953405 -389.47365 0 50900 -389.47365 -389.47365 9.1424247e-06 -1.1598348e-06 1.4100747e-05 1.4486362e-05 -389.47365 0 50949 -389.47365 -389.47365 -4.0916465e-06 -3.6087123e-06 -5.0256146e-06 -3.6406127e-06 -389.47365 0 Loop time of 0.362158 on 1 procs for 325 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 = -389.473652384 -389.473652715 -389.473652715 Force two-norm initial, final = 0.0112453 8.65151e-09 Force max component initial, final = 0.00841262 5.9761e-09 Final line search alpha, max atom move = 1 5.9761e-09 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29816 | 0.29816 | 0.29816 | 0.0 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062737 | 0.0062737 | 0.0062737 | 0.0 | 1.73 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.08 Other | | 0.05737 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 50949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50949 -389.47423 -389.47423 -1.7018412 -6.0471126 3.9487189 -3.0071298 -389.47423 0 51000 -389.47423 -389.47423 -0.01054694 -0.014184024 -0.005646585 -0.011810212 -389.47423 0 51100 -389.47423 -389.47423 4.2278279e-07 8.9236207e-06 9.1063395e-06 -1.6761612e-05 -389.47423 0 51200 -389.47423 -389.47423 3.9441504e-06 1.2546975e-06 2.955013e-06 7.6227407e-06 -389.47423 0 51300 -389.47423 -389.47423 6.661496e-08 6.8103381e-08 6.9891717e-08 6.1849782e-08 -389.47423 0 51312 -389.47423 -389.47423 -6.4358993e-08 -8.1016604e-08 -6.1127099e-08 -5.0933278e-08 -389.47423 0 Loop time of 0.46655 on 1 procs for 363 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 = -389.474226307 -389.474226448 -389.474226448 Force two-norm initial, final = 0.00934792 1.42436e-10 Force max component initial, final = 0.00719085 9.63404e-11 Final line search alpha, max atom move = 1 9.63404e-11 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36372 | 0.36372 | 0.36372 | 0.0 | 77.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033872 | 0.033872 | 0.033872 | 0.0 | 7.26 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.07 Other | | 0.06855 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 51312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51312 -389.47439 -389.47439 -0.46728204 -5.1694747 4.6046294 -0.83700076 -389.47439 0 51400 -389.47439 -389.47439 0.0012366773 0.00034084648 0.0022174797 0.0011517057 -389.47439 0 51500 -389.47439 -389.47439 5.2615668e-05 -7.8184981e-05 8.4679749e-05 0.00015135224 -389.47439 0 51600 -389.47439 -389.47439 3.3261462e-07 -6.3811517e-08 -9.8971908e-06 1.0958846e-05 -389.47439 0 51700 -389.47439 -389.47439 -2.427413e-06 -2.5840706e-06 -3.851855e-06 -8.4631347e-07 -389.47439 0 51715 -389.47439 -389.47439 4.4584256e-06 2.535878e-06 7.8778468e-06 2.9615521e-06 -389.47439 0 Loop time of 0.509497 on 1 procs for 403 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 = -389.474388216 -389.474388265 -389.474388265 Force two-norm initial, final = 0.00829615 1.04898e-08 Force max component initial, final = 0.0061472 9.36775e-09 Final line search alpha, max atom move = 1 9.36775e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3995 | 0.3995 | 0.3995 | 0.0 | 78.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 2.21 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0126 | 0.0126 | 0.0126 | 0.0 | 2.47 Other | | 0.08608 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51715 -389.47414 -389.47414 0.63152831 -3.2135462 3.8399009 1.2682302 -389.47414 0 51800 -389.47414 -389.47414 -1.2820314e-05 -0.00098560219 0.0010314971 -8.4355839e-05 -389.47414 0 51900 -389.47414 -389.47414 -2.8878956e-07 -1.9395116e-05 2.3374573e-05 -4.8458256e-06 -389.47414 0 52000 -389.47414 -389.47414 -1.8243108e-09 4.4831586e-10 -3.8601647e-09 -2.0610836e-09 -389.47414 0 52044 -389.47414 -389.47414 -8.3533979e-09 -2.8083625e-08 -7.5163644e-09 1.0539796e-08 -389.47414 0 Loop time of 0.438619 on 1 procs for 329 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 = -389.474143017 -389.474143054 -389.474143054 Force two-norm initial, final = 0.00615184 3.78242e-11 Force max component initial, final = 0.00456616 3.33954e-11 Final line search alpha, max atom move = 1 3.33954e-11 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38922 | 0.38922 | 0.38922 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073543 | 0.0073543 | 0.0073543 | 0.0 | 1.68 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.08 Other | | 0.04166 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52044 -389.47343 -389.47343 1.6992894 -2.9282433 4.4648499 3.5612615 -389.47343 0 52100 -389.47343 -389.47343 -0.096267861 -0.16707522 -0.087240736 -0.034487624 -389.47343 0 52200 -389.47343 -389.47343 7.0753375e-05 6.9247783e-05 0.00017845151 -3.5439167e-05 -389.47343 0 52251 -389.47343 -389.47343 -1.0133446e-06 5.2042796e-06 -2.9101294e-06 -5.3341839e-06 -389.47343 0 Loop time of 0.283829 on 1 procs for 207 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 = -389.473427796 -389.473427938 -389.473427938 Force two-norm initial, final = 0.00769013 1.19455e-08 Force max component initial, final = 0.00530931 6.34306e-09 Final line search alpha, max atom move = 1 6.34306e-09 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24725 | 0.24725 | 0.24725 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047994 | 0.0047994 | 0.0047994 | 0.0 | 1.69 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.08 Other | | 0.03152 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52251 -389.47227 -389.47227 2.4722371 -3.0615794 4.9951471 5.4831435 -389.47227 0 52300 -389.47227 -389.47227 0.085641783 0.08503811 0.14322782 0.02865942 -389.47227 0 52400 -389.47227 -389.47227 0.12118295 0.033283385 0.17235643 0.15790903 -389.47227 0 52500 -389.47227 -389.47227 0.037336213 -0.0069931762 0.091800237 0.027201579 -389.47227 0 52600 -389.47227 -389.47227 0.014431521 0.01141361 0.044322502 -0.01244155 -389.47227 0 52700 -389.47227 -389.47227 5.6625437e-06 2.6835641e-05 4.8225135e-05 -5.8073145e-05 -389.47227 0 52800 -389.47227 -389.47227 2.5095077e-08 2.985382e-08 3.1385892e-08 1.404552e-08 -389.47227 0 52900 -389.47227 -389.47227 -1.4750201e-10 -1.5504013e-10 -2.5489375e-10 -3.2572156e-11 -389.47227 0 52938 -389.47227 -389.47227 -1.4399991e-09 3.8113478e-09 -9.4343714e-11 -8.0370014e-09 -389.47227 0 Loop time of 0.622072 on 1 procs for 687 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 = -389.472271304 -389.472271606 -389.472271606 Force two-norm initial, final = 0.00964699 1.06214e-11 Force max component initial, final = 0.00652021 9.55708e-12 Final line search alpha, max atom move = 1 9.55708e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54422 | 0.54422 | 0.54422 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027245 | 0.027245 | 0.027245 | 0.0 | 4.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.11 Other | | 0.04978 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52938 -389.47073 -389.47073 -8.3467776 -9.5504745 3.1920267 -18.681885 -389.47073 0 53000 -389.47073 -389.47073 0.015985113 0.0042210078 0.094837608 -0.051103278 -389.47073 0 53100 -389.47073 -389.47073 0.00018091165 0.00017854586 -0.00044814731 0.00081233641 -389.47073 0 53200 -389.47073 -389.47073 1.08122e-05 2.2871181e-05 -2.7237077e-05 3.6802497e-05 -389.47073 0 53267 -389.47073 -389.47073 -1.8345085e-06 -8.8583248e-07 8.9893695e-07 -5.5166298e-06 -389.47073 0 Loop time of 0.421945 on 1 procs for 329 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 = -389.470729141 -389.470731731 -389.470731731 Force two-norm initial, final = 0.0255558 7.44761e-09 Force max component initial, final = 0.0222154 6.56009e-09 Final line search alpha, max atom move = 1 6.56009e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3756 | 0.3756 | 0.3756 | 0.0 | 89.02 Neigh | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.15 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 5.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.07 Other | | 0.02274 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 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 : 53267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53267 -389.46886 -389.46886 -15.492466 -13.760843 2.1307051 -34.84726 -389.46886 0 53300 -389.46888 -389.46888 -2.3040707 -1.3024433 -3.5555535 -2.0542153 -389.46888 0 53400 -389.46888 -389.46888 -0.11504601 -0.065487654 -0.091855688 -0.18779469 -389.46888 0 53500 -389.46888 -389.46888 -0.14416176 -0.23959036 -0.030383238 -0.16251167 -389.46888 0 53600 -389.46888 -389.46888 -0.090062201 -0.097729562 -0.17729121 0.0048341691 -389.46888 0 53700 -389.46888 -389.46888 0.0046263328 0.002701207 0.0034020332 0.0077757583 -389.46888 0 53800 -389.46888 -389.46888 -0.00017900124 -0.00019294648 -0.00015844479 -0.00018561243 -389.46888 0 53900 -389.46888 -389.46888 1.2216668e-07 2.2713215e-07 3.740591e-07 -2.3469121e-07 -389.46888 0 54000 -389.46888 -389.46888 3.9618091e-07 4.0424623e-07 3.7678617e-07 4.0751032e-07 -389.46888 0 54045 -389.46888 -389.46888 -6.216907e-09 -6.4512161e-10 -3.6368047e-09 -1.4368795e-08 -389.46888 0 Loop time of 0.930824 on 1 procs for 778 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 = -389.468863597 -389.468876721 -389.468876721 Force two-norm initial, final = 0.0451579 4.3902e-11 Force max component initial, final = 0.0414379 1.70866e-11 Final line search alpha, max atom move = 1 1.70866e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8225 | 0.8225 | 0.8225 | 0.0 | 88.36 Neigh | 0.0039556 | 0.0039556 | 0.0039556 | 0.0 | 0.42 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 1.82 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.08647 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54045 -389.4668 -389.4668 -15.602187 -13.941918 2.5771277 -35.44177 -389.4668 0 54100 -389.46681 -389.46681 1.2795327 1.919821 -0.20587298 2.1246501 -389.46681 0 54200 -389.46681 -389.46681 -0.049809249 -0.078619033 -0.21044765 0.13963894 -389.46681 0 54261 -389.46681 -389.46681 -0.00038251662 -0.0044830523 0.00094231648 0.002393186 -389.46681 0 Loop time of 0.143983 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466795955 -389.466808161 -389.466808161 Force two-norm initial, final = 0.0459686 1.46332e-05 Force max component initial, final = 0.0421437 5.33069e-06 Final line search alpha, max atom move = 1 5.33069e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12074 | 0.12074 | 0.12074 | 0.0 | 83.86 Neigh | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 1.45 Comm | 0.0049033 | 0.0049033 | 0.0049033 | 0.0 | 3.41 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.02 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.14 Other | | 0.01602 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 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 : 54261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54261 -389.46452 -389.46452 -13.991976 -13.037107 3.2430343 -32.181856 -389.46452 0 54300 -389.46453 -389.46453 1.2125732 1.0554285 1.2483472 1.3339439 -389.46453 0 54400 -389.46453 -389.46453 0.05400664 0.091671165 0.067360772 0.0029879821 -389.46453 0 54500 -389.46453 -389.46453 0.034749843 0.044198365 0.0067864031 0.053264761 -389.46453 0 54600 -389.46453 -389.46453 -0.012768893 -0.010005553 -0.022263962 -0.0060371627 -389.46453 0 54700 -389.46453 -389.46453 5.8690305e-07 -7.5431792e-05 -3.8807461e-06 8.1073247e-05 -389.46453 0 Loop time of 0.291096 on 1 procs for 439 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 = -389.464521129 -389.464531665 -389.464531665 Force two-norm initial, final = 0.0420481 1.74508e-07 Force max component initial, final = 0.0382664 9.64028e-08 Final line search alpha, max atom move = 1 9.64028e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24653 | 0.24653 | 0.24653 | 0.0 | 84.69 Neigh | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.79 Comm | 0.0097196 | 0.0097196 | 0.0097196 | 0.0 | 3.34 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.14 Other | | 0.03203 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 54700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54700 -389.46206 -389.46206 -13.106936 -13.231195 3.6405424 -29.730156 -389.46206 0 54800 -389.46207 -389.46207 -0.016564363 -0.025876803 -0.025656124 0.0018398383 -389.46207 0 54900 -389.46207 -389.46207 -0.0077046949 -0.007038447 -0.0080555889 -0.0080200488 -389.46207 0 55000 -389.46207 -389.46207 -0.0014180531 -0.0018466137 -0.00050777955 -0.0018997661 -389.46207 0 55100 -389.46207 -389.46207 1.9106008e-08 -5.6889627e-05 8.8412296e-05 -3.1465351e-05 -389.46207 0 55143 -389.46207 -389.46207 -1.1904353e-07 -2.007199e-07 -1.1207734e-07 -4.4333358e-08 -389.46207 0 Loop time of 0.272286 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462061612 -389.462071004 -389.462071004 Force two-norm initial, final = 0.0395192 3.80132e-10 Force max component initial, final = 0.0353503 2.38661e-10 Final line search alpha, max atom move = 1 2.38661e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23233 | 0.23233 | 0.23233 | 0.0 | 85.32 Neigh | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.44 Comm | 0.0091033 | 0.0091033 | 0.0091033 | 0.0 | 3.34 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.15 Other | | 0.02917 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 55143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55143 -389.45944 -389.45944 -13.101201 -15.088129 3.7410598 -27.956535 -389.45944 0 55200 -389.45944 -389.45944 -0.58780148 -0.33550581 0.035132141 -1.4630308 -389.45944 0 55300 -389.45944 -389.45944 -0.080908085 -0.070215259 -0.11447547 -0.058033522 -389.45944 0 55400 -389.45944 -389.45944 -0.058549627 -0.1066052 -0.095936908 0.02689323 -389.45944 0 55500 -389.45944 -389.45944 0.20823827 0.24523145 0.079980397 0.29950296 -389.45944 0 55600 -389.45944 -389.45944 1.3382833e-05 -5.1690591e-05 -7.9114284e-05 0.00017095337 -389.45944 0 55700 -389.45944 -389.45944 0.00017032112 0.00015421688 0.00017534577 0.00018140071 -389.45944 0 55800 -389.45944 -389.45944 -1.0327938e-05 -9.2360459e-06 -1.1223957e-05 -1.0523812e-05 -389.45944 0 55900 -389.45944 -389.45944 -1.9660784e-07 -2.0798011e-07 -2.3022125e-07 -1.5162215e-07 -389.45944 0 56000 -389.45944 -389.45944 1.2398487e-08 6.1339437e-08 -3.672798e-08 1.2584005e-08 -389.45944 0 56063 -389.45944 -389.45944 -4.6459722e-09 1.1057662e-09 -2.9275292e-09 -1.2116154e-08 -389.45944 0 Loop time of 0.841015 on 1 procs for 920 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 = -389.459435013 -389.459443632 -389.459443632 Force two-norm initial, final = 0.0386041 1.52796e-11 Force max component initial, final = 0.0332407 1.44064e-11 Final line search alpha, max atom move = 1 1.44064e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67075 | 0.67075 | 0.67075 | 0.0 | 79.75 Neigh | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 2.35 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.11 Other | | 0.1486 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 56063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56063 -389.45666 -389.45666 -13.171376 -16.927959 3.7425033 -26.328672 -389.45666 0 56100 -389.45666 -389.45666 1.8557984 2.4399289 1.1064342 2.0210321 -389.45666 0 56200 -389.45666 -389.45666 -0.0025489453 -0.0055528776 -0.0059476444 0.003853686 -389.45666 0 56300 -389.45666 -389.45666 -0.00026728728 0.00083188676 -0.0016044972 -2.9251443e-05 -389.45666 0 56400 -389.45666 -389.45666 -0.00016235472 0.00059707306 0.00037696118 -0.0014610984 -389.45666 0 56500 -389.45666 -389.45666 6.595672e-07 -1.391002e-06 -5.6313353e-07 3.9328371e-06 -389.45666 0 56600 -389.45666 -389.45666 -2.7730258e-08 -2.5643228e-08 -3.3264217e-08 -2.4283328e-08 -389.45666 0 56614 -389.45666 -389.45666 -3.9236559e-10 -5.4234705e-10 -8.0819223e-10 1.734425e-10 -389.45666 0 Loop time of 0.412691 on 1 procs for 551 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 = -389.456656384 -389.456664344 -389.456664344 Force two-norm initial, final = 0.0380342 5.41673e-12 Force max component initial, final = 0.0313045 1.23307e-12 Final line search alpha, max atom move = 1 1.23307e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36244 | 0.36244 | 0.36244 | 0.0 | 87.82 Neigh | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.20 Comm | 0.011391 | 0.011391 | 0.011391 | 0.0 | 2.76 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.03739 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 56614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56614 -389.45374 -389.45374 -13.318159 -18.763538 3.6494696 -24.840408 -389.45374 0 56700 -389.45375 -389.45375 0.065614459 -0.0060252159 0.13827909 0.064589501 -389.45375 0 56800 -389.45375 -389.45375 -0.015109856 -0.008443446 -0.021782296 -0.015103825 -389.45375 0 56900 -389.45375 -389.45375 -0.013499498 -0.019788337 -0.014425889 -0.0062842686 -389.45375 0 57000 -389.45375 -389.45375 -4.2740718e-05 0.00091343917 -0.0002898428 -0.00075181852 -389.45375 0 57100 -389.45375 -389.45375 1.153724e-06 2.3954799e-06 1.199355e-06 -1.3366276e-07 -389.45375 0 57200 -389.45375 -389.45375 -3.673798e-08 -5.297978e-08 -9.7540616e-09 -4.74801e-08 -389.45375 0 57242 -389.45375 -389.45375 6.8173678e-09 4.1484792e-09 1.9293304e-10 1.6110691e-08 -389.45375 0 Loop time of 0.420321 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 = -389.453741387 -389.453748783 -389.453748783 Force two-norm initial, final = 0.0377983 1.9946e-11 Force max component initial, final = 0.0295344 1.91551e-11 Final line search alpha, max atom move = 1 1.91551e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35859 | 0.35859 | 0.35859 | 0.0 | 85.31 Neigh | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.15 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 3.31 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.14 Other | | 0.04653 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 57242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57242 -389.45071 -389.45071 -13.532229 -20.57496 3.4665604 -23.488288 -389.45071 0 57300 -389.45071 -389.45071 0.121521 0.16842504 0.17126903 0.024868941 -389.45071 0 57400 -389.45071 -389.45071 0.013859937 0.023287877 -0.0075840681 0.025876001 -389.45071 0 57500 -389.45071 -389.45071 0.024609018 0.0720217 0.027784533 -0.025979179 -389.45071 0 57600 -389.45071 -389.45071 -0.025690516 -0.021753091 -0.034400954 -0.020917502 -389.45071 0 57700 -389.45071 -389.45071 -1.1560947e-06 -7.4814541e-06 -5.329359e-06 9.3425292e-06 -389.45071 0 57797 -389.45071 -389.45071 -2.8712845e-06 -2.8852466e-06 -1.6303626e-06 -4.0982443e-06 -389.45071 0 Loop time of 0.346044 on 1 procs for 555 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450706337 -389.450713254 -389.450713254 Force two-norm initial, final = 0.0378617 6.27588e-09 Force max component initial, final = 0.0279262 4.87258e-09 Final line search alpha, max atom move = 1 4.87258e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29581 | 0.29581 | 0.29581 | 0.0 | 85.48 Neigh | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.28 Comm | 0.011381 | 0.011381 | 0.011381 | 0.0 | 3.29 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.15 Other | | 0.0373 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 57797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57797 -389.44757 -389.44757 -13.808987 -22.357938 3.1990512 -22.268073 -389.44757 0 57800 -389.44757 -389.44757 4.9028154 7.6638631 -0.30749997 7.3520831 -389.44757 0 57900 -389.44757 -389.44757 -0.0020523785 -0.032055176 -0.017285502 0.043183543 -389.44757 0 58000 -389.44757 -389.44757 -0.00057261285 0.0010323386 -0.00025961073 -0.0024905664 -389.44757 0 58100 -389.44757 -389.44757 -0.00024534673 -4.831005e-05 -0.00026337214 -0.000424358 -389.44757 0 58200 -389.44757 -389.44757 -8.0854536e-06 -8.0825204e-06 -8.4398748e-06 -7.7339655e-06 -389.44757 0 58300 -389.44757 -389.44757 6.8145093e-10 1.5209592e-09 3.0330762e-10 2.2008596e-10 -389.44757 0 58383 -389.44757 -389.44757 -3.3975107e-09 -3.9055759e-09 -3.5792494e-09 -2.7077069e-09 -389.44757 0 Loop time of 0.742312 on 1 procs for 586 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 = -389.447568173 -389.447574684 -389.447574684 Force two-norm initial, final = 0.0381928 8.02931e-12 Force max component initial, final = 0.0265817 4.64341e-12 Final line search alpha, max atom move = 1 4.64341e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62163 | 0.62163 | 0.62163 | 0.0 | 83.74 Neigh | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 0.35 Comm | 0.03644 | 0.03644 | 0.03644 | 0.0 | 4.91 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.08 Other | | 0.08097 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 58383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58383 -389.44434 -389.44434 -14.144769 -24.109117 2.846952 -21.172143 -389.44434 0 58400 -389.44435 -389.44435 0.463542 -0.43117874 0.62093257 1.2008722 -389.44435 0 58500 -389.44435 -389.44435 0.81070744 1.3035868 -0.053692064 1.1822276 -389.44435 0 58600 -389.44435 -389.44435 0.062245676 0.14698525 0.039199477 0.00055230511 -389.44435 0 58700 -389.44435 -389.44435 0.019572031 0.036124851 0.022703831 -0.00011258896 -389.44435 0 58800 -389.44435 -389.44435 0.0039219855 0.0044193118 0.00586743 0.0014792148 -389.44435 0 58900 -389.44435 -389.44435 7.9640212e-06 2.554947e-05 -2.4888921e-06 8.3148587e-07 -389.44435 0 59000 -389.44435 -389.44435 2.1839881e-06 2.8975218e-06 2.3057725e-06 1.3486701e-06 -389.44435 0 59100 -389.44435 -389.44435 -1.0961702e-09 2.9002825e-10 -1.4360124e-09 -2.1425265e-09 -389.44435 0 59121 -389.44435 -389.44435 -1.4031794e-09 3.0181501e-09 -3.8879693e-09 -3.3397191e-09 -389.44435 0 Loop time of 0.958113 on 1 procs for 738 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 = -389.444344403 -389.444350572 -389.444350572 Force two-norm initial, final = 0.0387552 8.96358e-12 Force max component initial, final = 0.0286632 4.62219e-12 Final line search alpha, max atom move = 1 4.62219e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87017 | 0.87017 | 0.87017 | 0.0 | 90.82 Neigh | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.06 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 1.66 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.07056 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 59121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59121 -389.44105 -389.44105 -14.56133 -25.852279 2.3703932 -20.202105 -389.44105 0 59200 -389.44106 -389.44106 -0.67660248 0.40592024 -1.7496066 -0.68612106 -389.44106 0 59300 -389.44106 -389.44106 -0.017123066 -0.0072242694 -0.026612707 -0.017532221 -389.44106 0 59400 -389.44106 -389.44106 -0.034086164 -0.045714494 0.011147025 -0.067691022 -389.44106 0 59500 -389.44106 -389.44106 0.014485077 0.015206713 0.015193367 0.013055152 -389.44106 0 59507 -389.44106 -389.44106 -0.0010921521 -0.0011180019 -0.0011236452 -0.0010348092 -389.44106 0 Loop time of 0.2805 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441053144 -389.441059029 -389.441059029 Force two-norm initial, final = 0.0395412 2.52457e-06 Force max component initial, final = 0.030735 1.33581e-06 Final line search alpha, max atom move = 1 1.33581e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23774 | 0.23774 | 0.23774 | 0.0 | 84.75 Neigh | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.33 Comm | 0.0093641 | 0.0093641 | 0.0093641 | 0.0 | 3.34 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.15 Other | | 0.03196 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 59507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59507 -389.43771 -389.43771 -15.402965 -27.99716 1.6900698 -19.901805 -389.43771 0 59600 -389.43772 -389.43772 0.073590018 -0.014668908 0.19113789 0.044301075 -389.43772 0 59700 -389.43772 -389.43772 0.032304726 0.046379227 0.061560331 -0.01102538 -389.43772 0 59800 -389.43772 -389.43772 0.014384322 0.053855693 0.011273723 -0.02197645 -389.43772 0 59900 -389.43772 -389.43772 0.00010884118 0.000125456 0.00011792229 8.3145254e-05 -389.43772 0 59907 -389.43772 -389.43772 -2.4766193e-05 -0.0022492468 -0.001472804 0.0036477523 -389.43772 0 Loop time of 0.470027 on 1 procs for 400 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 = -389.437713096 -389.437718905 -389.437718905 Force two-norm initial, final = 0.0412916 5.40275e-06 Force max component initial, final = 0.0332843 4.33658e-06 Final line search alpha, max atom move = 1 4.33658e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40931 | 0.40931 | 0.40931 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 4.09 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.04102 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor 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 : 59907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59907 -389.43434 -389.43434 -16.519281 -30.376854 0.90989692 -20.090887 -389.43434 0 60000 -389.43435 -389.43435 -0.038622302 -0.040488277 -0.04219227 -0.033186357 -389.43435 0 60035 -389.43435 -389.43435 0.0021186482 0.0017299403 0.0044861818 0.00013982255 -389.43435 0 Loop time of 0.169352 on 1 procs for 128 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 = -389.434340576 -389.434346478 -389.434346478 Force two-norm initial, final = 0.0436917 2.05441e-05 Force max component initial, final = 0.0361126 5.79259e-06 Final line search alpha, max atom move = 1 5.79259e-06 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15644 | 0.15644 | 0.15644 | 0.0 | 92.38 Neigh | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.49 Comm | 0.0028095 | 0.0028095 | 0.0028095 | 0.0 | 1.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.07 Other | | 0.009133 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 60035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60035 -389.43095 -389.43095 -17.783869 -32.835282 0.048200873 -20.564525 -389.43095 0 60100 -389.43096 -389.43096 -0.093404854 -0.049453419 -0.99957337 0.76881223 -389.43096 0 60200 -389.43096 -389.43096 0.00016995348 0.00029430602 -0.0029675676 0.003183122 -389.43096 0 60300 -389.43096 -389.43096 0.00010573653 0.00015679979 9.4051492e-05 6.6358294e-05 -389.43096 0 60400 -389.43096 -389.43096 7.5689635e-08 2.0490797e-07 1.2052305e-06 -1.1830696e-06 -389.43096 0 60500 -389.43096 -389.43096 -6.5793051e-07 -6.8822127e-07 -7.5836064e-07 -5.2720961e-07 -389.43096 0 60600 -389.43096 -389.43096 -9.9405718e-09 -9.3996943e-09 -2.9884648e-08 9.4626266e-09 -389.43096 0 60671 -389.43096 -389.43096 -1.8375307e-09 -1.0457019e-08 -5.8269615e-09 1.0771389e-08 -389.43096 0 Loop time of 0.479472 on 1 procs for 636 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43095102 -389.430957159 -389.430957159 Force two-norm initial, final = 0.0464246 2.08316e-11 Force max component initial, final = 0.0390344 1.28048e-11 Final line search alpha, max atom move = 1 1.28048e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40513 | 0.40513 | 0.40513 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 2.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.14 Other | | 0.05936 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor 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 : 60671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60671 -389.42756 -389.42756 -19.10407 -35.29527 -0.90833939 -21.1086 -389.42756 0 60700 -389.42757 -389.42757 -1.5958716 -0.31742913 -3.6807364 -0.78944927 -389.42757 0 60800 -389.42757 -389.42757 -0.10029753 -0.10631666 -0.10350018 -0.091075749 -389.42757 0 60900 -389.42757 -389.42757 0.084908671 0.060298422 0.11987682 0.074550766 -389.42757 0 61000 -389.42757 -389.42757 0.0056130087 0.053135279 -0.030288917 -0.0060073356 -389.42757 0 61100 -389.42757 -389.42757 0.00022138744 0.00042180715 -0.0011583954 0.0014007505 -389.42757 0 61200 -389.42757 -389.42757 -3.8468955e-05 -7.4564371e-05 -8.6956024e-05 4.6113529e-05 -389.42757 0 61300 -389.42757 -389.42757 -5.3363008e-08 -7.1565414e-08 9.256676e-08 -1.8109037e-07 -389.42757 0 61400 -389.42757 -389.42757 -7.766522e-09 -1.5711936e-08 -1.2612679e-08 5.0250487e-09 -389.42757 0 61468 -389.42757 -389.42757 2.7874253e-08 1.1420217e-08 4.5607314e-08 2.6595228e-08 -389.42757 0 Loop time of 0.654599 on 1 procs for 797 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 = -389.427560164 -389.427566579 -389.427566579 Force two-norm initial, final = 0.0492594 6.51314e-11 Force max component initial, final = 0.0419578 5.42138e-11 Final line search alpha, max atom move = 1 5.42138e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57679 | 0.57679 | 0.57679 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.05925 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor 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 : 61468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61468 -389.42418 -389.42418 -20.419368 -37.643775 -1.939405 -21.674925 -389.42418 0 61500 -389.42419 -389.42419 0.027187565 0.091106895 -0.1751998 0.1656556 -389.42419 0 61600 -389.42419 -389.42419 0.089724186 0.048625883 -0.041705462 0.26225214 -389.42419 0 61700 -389.42419 -389.42419 -0.0031707564 0.0067609176 -0.020611612 0.0043384257 -389.42419 0 61800 -389.42419 -389.42419 -0.0019085195 -0.009401456 0.0090982345 -0.005422337 -389.42419 0 61900 -389.42419 -389.42419 -5.3662979e-06 -0.00021282297 0.00025970244 -6.2978363e-05 -389.42419 0 62000 -389.42419 -389.42419 -2.34072e-08 -7.0311481e-09 -2.9228153e-08 -3.3962298e-08 -389.42419 0 62023 -389.42419 -389.42419 1.0286889e-08 1.5059872e-08 1.5341185e-08 4.5961094e-10 -389.42419 0 Loop time of 0.353774 on 1 procs for 555 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 = -389.424184063 -389.424190824 -389.424190824 Force two-norm initial, final = 0.0520461 3.0001e-11 Force max component initial, final = 0.0447485 1.82357e-11 Final line search alpha, max atom move = 1 1.82357e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30262 | 0.30262 | 0.30262 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011624 | 0.011624 | 0.011624 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.16 Other | | 0.03888 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor 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 : 62023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62023 -389.42083 -389.42083 -20.992753 -38.503469 -3.0448601 -21.429929 -389.42083 0 62100 -389.42084 -389.42084 -0.19059443 0.23457708 -0.40337962 -0.40298077 -389.42084 0 62200 -389.42084 -389.42084 -0.032801028 -0.029448985 -0.027560058 -0.041394041 -389.42084 0 62216 -389.42084 -389.42084 -0.021840344 -0.013871518 -0.024886584 -0.02676293 -389.42084 0 Loop time of 0.128856 on 1 procs for 193 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 = -389.420834091 -389.420840811 -389.420840811 Force two-norm initial, final = 0.0528634 7.55832e-05 Force max component initial, final = 0.0457692 3.18126e-05 Final line search alpha, max atom move = 1 3.18126e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11023 | 0.11023 | 0.11023 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042357 | 0.0042357 | 0.0042357 | 0.0 | 3.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.15 Other | | 0.01416 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor 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 : 62216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62216 -389.41751 -389.41751 -21.112902 -38.371649 -4.2169535 -20.750104 -389.41751 0 62300 -389.41752 -389.41752 0.37349748 0.35495444 0.20472269 0.5608153 -389.41752 0 62400 -389.41752 -389.41752 0.10098186 0.05860742 0.44844249 -0.20410432 -389.41752 0 62500 -389.41752 -389.41752 -0.010539617 -0.035300881 -0.038065637 0.041747667 -389.41752 0 62600 -389.41752 -389.41752 0.0052073595 0.0053201947 0.0055177547 0.0047841292 -389.41752 0 62685 -389.41752 -389.41752 -0.00083387265 -0.0013698526 -0.00088982851 -0.00024193684 -389.41752 0 Loop time of 0.318659 on 1 procs for 469 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 = -389.417509649 -389.417516097 -389.417516097 Force two-norm initial, final = 0.0524481 2.00125e-06 Force max component initial, final = 0.0456112 1.62832e-06 Final line search alpha, max atom move = 1 1.62832e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27144 | 0.27144 | 0.27144 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 3.37 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.14 Other | | 0.03591 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor 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 : 62685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62685 -389.41421 -389.41421 -21.17473 -38.235924 -5.3228064 -19.96546 -389.41421 0 62700 -389.41421 -389.41421 -0.22114732 -0.40512952 0.010263574 -0.26857603 -389.41421 0 62800 -389.41421 -389.41421 0.054720558 0.11955699 -0.015257871 0.059862549 -389.41421 0 62900 -389.41421 -389.41421 0.077215565 0.05957857 0.082601078 0.089467047 -389.41421 0 62905 -389.41421 -389.41421 -0.0030327393 0.011732939 -0.0054365987 -0.015394558 -389.41421 0 Loop time of 0.148806 on 1 procs for 220 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414208528 -389.414214654 -389.414214654 Force two-norm initial, final = 0.0520087 3.0008e-05 Force max component initial, final = 0.0454486 1.82982e-05 Final line search alpha, max atom move = 1 1.82982e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12696 | 0.12696 | 0.12696 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049074 | 0.0049074 | 0.0049074 | 0.0 | 3.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.15 Other | | 0.01667 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor 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 : 62905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62905 -389.41093 -389.41093 -21.330098 -38.099717 -6.5165693 -19.374008 -389.41093 0 63000 -389.41093 -389.41093 -0.012914774 -0.092053882 0.02220879 0.03110077 -389.41093 0 63100 -389.41093 -389.41093 0.071778633 0.047267162 0.067606337 0.1004624 -389.41093 0 63200 -389.41093 -389.41093 0.047688994 0.042883229 0.045792395 0.05439136 -389.41093 0 63300 -389.41093 -389.41093 -0.001634013 0.02715851 -0.055406074 0.023345524 -389.41093 0 63400 -389.41093 -389.41093 0.00049542417 0.00057694964 0.00045168721 0.00045763565 -389.41093 0 63439 -389.41093 -389.41093 3.8980842e-06 2.3290921e-05 -2.6449406e-05 1.4852738e-05 -389.41093 0 Loop time of 0.482517 on 1 procs for 534 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 = -389.410928551 -389.410934461 -389.410934461 Force two-norm initial, final = 0.0517366 7.83777e-08 Force max component initial, final = 0.0452855 3.14365e-08 Final line search alpha, max atom move = 1 3.14365e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39079 | 0.39079 | 0.39079 | 0.0 | 80.99 Neigh | 0.0021207 | 0.0021207 | 0.0021207 | 0.0 | 0.44 Comm | 0.012186 | 0.012186 | 0.012186 | 0.0 | 2.53 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.12 Other | | 0.0767 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 5 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 : 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 -389.40767 -389.40767 -21.645343 -37.977401 -7.8286289 -19.13 -389.40767 0 63500 -389.40767 -389.40767 0.46964572 1.5254451 -0.05829795 -0.058210047 -389.40767 0 63600 -389.40767 -389.40767 0.0016478499 0.003309753 -9.2057124e-05 0.001725854 -389.40767 0 63700 -389.40767 -389.40767 0.00016907514 1.4584888e-05 0.0010066094 -0.00051396886 -389.40767 0 63800 -389.40767 -389.40767 6.8674777e-07 -1.86709e-05 -6.1513305e-06 2.6882474e-05 -389.40767 0 63900 -389.40767 -389.40767 6.7560837e-08 -4.5041004e-07 -3.7321015e-07 1.0263027e-06 -389.40767 0 64000 -389.40767 -389.40767 4.4049991e-08 6.0369308e-08 2.2993609e-08 4.8787057e-08 -389.40767 0 64006 -389.40767 -389.40767 1.5422676e-09 -3.1197121e-10 2.5710937e-09 2.3676803e-09 -389.40767 0 Loop time of 0.361873 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 = -389.407668665 -389.407674499 -389.407674499 Force two-norm initial, final = 0.0517402 7.19265e-12 Force max component initial, final = 0.0451389 3.0558e-12 Final line search alpha, max atom move = 1 3.0558e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30865 | 0.30865 | 0.30865 | 0.0 | 85.29 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.34 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 3.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.14 Other | | 0.03937 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 64006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64006 -389.40443 -389.40443 -22.039169 -37.837262 -9.1762226 -19.104021 -389.40443 0 64100 -389.40443 -389.40443 0.027361948 0.023801024 0.0225238 0.035761018 -389.40443 0 64200 -389.40443 -389.40443 0.022533832 0.017111547 0.031635445 0.018854505 -389.40443 0 64300 -389.40443 -389.40443 0.0010209511 0.0013891916 0.0007261931 0.00094746857 -389.40443 0 64322 -389.40443 -389.40443 0.00049850605 0.0013340833 -0.00052808693 0.00068952179 -389.40443 0 Loop time of 0.217963 on 1 procs for 316 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 = -389.404427927 -389.404433717 -389.404433717 Force two-norm initial, final = 0.0518965 1.92393e-06 Force max component initial, final = 0.0449711 1.58563e-06 Final line search alpha, max atom move = 1 1.58563e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1851 | 0.1851 | 0.1851 | 0.0 | 84.92 Neigh | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.39 Comm | 0.0073085 | 0.0073085 | 0.0073085 | 0.0 | 3.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.15 Other | | 0.02431 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 64322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64322 -389.40121 -389.40121 -21.143188 -35.291329 -10.127464 -18.010772 -389.40121 0 64400 -389.40121 -389.40121 -0.2638279 -0.85398922 -0.30861001 0.37111552 -389.40121 0 64500 -389.40121 -389.40121 0.0037586315 -0.0047041203 -0.0388011 0.054781115 -389.40121 0 64600 -389.40121 -389.40121 0.059676244 0.042916018 0.055044234 0.08106848 -389.40121 0 64700 -389.40121 -389.40121 0.0003308035 -0.00059534273 -0.0039242732 0.0055120264 -389.40121 0 64760 -389.40121 -389.40121 0.0018483481 0.0017474051 0.0014997295 0.0022979096 -389.40121 0 Loop time of 0.287982 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 = -389.401209588 -389.40121482 -389.40121482 Force two-norm initial, final = 0.0489532 4.1961e-06 Force max component initial, final = 0.041944 2.73102e-06 Final line search alpha, max atom move = 1 2.73102e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24608 | 0.24608 | 0.24608 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094054 | 0.0094054 | 0.0094054 | 0.0 | 3.27 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.15 Other | | 0.03201 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor 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 : 64760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64760 -389.39802 -389.39802 -19.414586 -31.219852 -10.819793 -16.204112 -389.39802 0 64800 -389.39803 -389.39803 0.56064613 0.072305215 1.3415189 0.26811432 -389.39803 0 64900 -389.39803 -389.39803 0.060092835 0.00015636584 0.096749966 0.083372173 -389.39803 0 65000 -389.39803 -389.39803 0.021904134 0.011110176 0.026094251 0.028507976 -389.39803 0 65100 -389.39803 -389.39803 0.011639084 0.01303806 0.011919501 0.0099596924 -389.39803 0 65200 -389.39803 -389.39803 0.002925387 0.0026984566 0.0026883692 0.0033893353 -389.39803 0 65300 -389.39803 -389.39803 1.3587616e-07 -2.3119807e-07 7.2421397e-07 -8.5387421e-08 -389.39803 0 65367 -389.39803 -389.39803 -6.4517182e-09 -1.3086099e-07 -1.0194893e-07 2.1345477e-07 -389.39803 0 Loop time of 0.389021 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398024359 -389.398028828 -389.398028828 Force two-norm initial, final = 0.0440839 3.26123e-10 Force max component initial, final = 0.037104 2.5368e-10 Final line search alpha, max atom move = 1 2.5368e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33307 | 0.33307 | 0.33307 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 3.29 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.15 Other | | 0.04249 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 65367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65367 -389.39489 -389.39489 -17.74493 -27.104065 -11.554432 -14.576292 -389.39489 0 65400 -389.39489 -389.39489 0.065081218 -0.077266262 0.12301205 0.14949786 -389.39489 0 65500 -389.39489 -389.39489 0.0088358247 0.0057966969 0.01175538 0.0089553973 -389.39489 0 65600 -389.39489 -389.39489 0.027323908 0.031469834 0.025577523 0.024924367 -389.39489 0 65700 -389.39489 -389.39489 0.0013428969 0.0017755717 0.00070475244 0.0015483665 -389.39489 0 65800 -389.39489 -389.39489 1.9741642e-06 6.0462207e-05 1.5956882e-05 -7.0496596e-05 -389.39489 0 65900 -389.39489 -389.39489 5.3237243e-10 9.0880243e-09 -1.2437824e-09 -6.2471246e-09 -389.39489 0 65933 -389.39489 -389.39489 -1.2938571e-08 -1.1655276e-08 -1.4004571e-08 -1.3155867e-08 -389.39489 0 Loop time of 0.378773 on 1 procs for 566 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394885647 -389.394889501 -389.394889501 Force two-norm initial, final = 0.0394187 2.88141e-11 Force max component initial, final = 0.0322117 1.66432e-11 Final line search alpha, max atom move = 1 1.66432e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3216 | 0.3216 | 0.3216 | 0.0 | 84.91 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.46 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 3.38 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.15 Other | | 0.04196 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 65933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65933 -389.39181 -389.39181 -16.060683 -22.838855 -12.298123 -13.045072 -389.39181 0 66000 -389.39181 -389.39181 0.055158558 -0.0069780916 0.010307585 0.16214618 -389.39181 0 66100 -389.39181 -389.39181 0.22757521 0.14581035 0.25201319 0.28490208 -389.39181 0 66200 -389.39181 -389.39181 -0.00017432385 0.0014938469 -7.7569806e-05 -0.0019392486 -389.39181 0 66300 -389.39181 -389.39181 0.0015594587 0.0015495891 0.0016786699 0.0014501172 -389.39181 0 66328 -389.39181 -389.39181 4.1565222e-07 1.56754e-05 4.8318885e-06 -1.9260332e-05 -389.39181 0 Loop time of 0.257504 on 1 procs for 395 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 = -389.391807686 -389.391811027 -389.391811027 Force two-norm initial, final = 0.0348684 4.84455e-08 Force max component initial, final = 0.0271422 2.2889e-08 Final line search alpha, max atom move = 1 2.2889e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21988 | 0.21988 | 0.21988 | 0.0 | 85.39 Neigh | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.23 Comm | 0.0083778 | 0.0083778 | 0.0083778 | 0.0 | 3.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.15 Other | | 0.02819 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 66328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66328 -389.38881 -389.38881 -14.382528 -18.434202 -13.057249 -11.656133 -389.38881 0 66400 -389.38881 -389.38881 0.59680156 0.69622522 0.43514706 0.6590324 -389.38881 0 66500 -389.38881 -389.38881 0.011298422 -0.003805364 -0.037659876 0.075360506 -389.38881 0 66600 -389.38881 -389.38881 0.0042119676 -0.00036658691 0.034688736 -0.021686246 -389.38881 0 66700 -389.38881 -389.38881 0.00026617916 -0.0017101767 -0.00076667659 0.0032753908 -389.38881 0 66800 -389.38881 -389.38881 -2.1707058e-05 0.0011447356 -0.0011737179 -3.6138848e-05 -389.38881 0 66838 -389.38881 -389.38881 -0.00014165702 -6.1636286e-05 -0.00023520508 -0.00012812969 -389.38881 0 Loop time of 0.32086 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388805257 -389.388808191 -389.388808191 Force two-norm initial, final = 0.0305908 3.29293e-07 Force max component initial, final = 0.0219072 2.79513e-07 Final line search alpha, max atom move = 1 2.79513e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27496 | 0.27496 | 0.27496 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 3.26 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.15 Other | | 0.03486 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 66838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66838 -389.38589 -389.38589 -12.650121 -13.980039 -13.849152 -10.121172 -389.38589 0 66900 -389.3859 -389.3859 0.11303673 0.27723174 0.03505581 0.026822646 -389.3859 0 67000 -389.3859 -389.3859 0.022617577 0.019815668 0.024013258 0.024023804 -389.3859 0 67100 -389.3859 -389.3859 0.00028115943 0.0005633129 -1.8301032e-05 0.00029846643 -389.3859 0 67200 -389.3859 -389.3859 -7.5088672e-07 6.8177548e-07 -3.9502691e-07 -2.5394087e-06 -389.3859 0 67300 -389.3859 -389.3859 1.1564196e-08 3.2826918e-07 7.8490153e-08 -3.7206675e-07 -389.3859 0 67400 -389.3859 -389.3859 1.5530327e-08 9.8489267e-09 4.0056898e-08 -3.3148422e-09 -389.3859 0 67417 -389.3859 -389.3859 1.1861713e-08 2.3335105e-09 8.5476148e-09 2.4704012e-08 -389.3859 0 Loop time of 0.415571 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385893625 -389.385896186 -389.385896186 Force two-norm initial, final = 0.0266981 3.21813e-11 Force max component initial, final = 0.0166136 2.93572e-11 Final line search alpha, max atom move = 1 2.93572e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35359 | 0.35359 | 0.35359 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013739 | 0.013739 | 0.013739 | 0.0 | 3.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.16 Other | | 0.04744 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 67417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67417 -389.38309 -389.38309 -10.585336 -9.1976095 -14.259961 -8.2984373 -389.38309 0 67500 -389.38309 -389.38309 -0.054182952 -0.047816336 -0.07165871 -0.043073811 -389.38309 0 67600 -389.38309 -389.38309 -0.1148597 -0.066839582 -0.17585392 -0.10188559 -389.38309 0 67700 -389.38309 -389.38309 -0.023754444 -0.019816683 -0.031578163 -0.019868486 -389.38309 0 67800 -389.38309 -389.38309 -0.0011173718 -0.00782492 0.0052312226 -0.00075841793 -389.38309 0 67897 -389.38309 -389.38309 -3.4996405e-05 -9.9987134e-06 -2.7826272e-05 -6.716423e-05 -389.38309 0 Loop time of 0.33747 on 1 procs for 480 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 = -389.383087531 -389.383089757 -389.383089757 Force two-norm initial, final = 0.0228712 9.79968e-08 Force max component initial, final = 0.016946 7.98142e-08 Final line search alpha, max atom move = 1 7.98142e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28802 | 0.28802 | 0.28802 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 3.24 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.15 Other | | 0.03793 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 67897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67897 -389.38041 -389.38041 -8.0833407 -3.9205625 -14.101788 -6.2276717 -389.38041 0 67900 -389.38041 -389.38041 10.201441 7.1719473 14.669045 8.7633317 -389.38041 0 68000 -389.38041 -389.38041 0.11097445 -0.035965681 0.31125298 0.057636034 -389.38041 0 68100 -389.38041 -389.38041 0.031850518 -0.0098604284 0.089786659 0.015625324 -389.38041 0 68200 -389.38041 -389.38041 0.0020395183 -0.00064899692 0.0056535774 0.0011139746 -389.38041 0 68205 -389.38041 -389.38041 -0.0018871614 0.00040134838 -0.0050674631 -0.00099536944 -389.38041 0 Loop time of 0.217521 on 1 procs for 308 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 = -389.380405626 -389.380407583 -389.380407583 Force two-norm initial, final = 0.0193565 6.18202e-06 Force max component initial, final = 0.0167578 6.02191e-06 Final line search alpha, max atom move = 1 6.02191e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18535 | 0.18535 | 0.18535 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072188 | 0.0072188 | 0.0072188 | 0.0 | 3.32 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.04 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.15 Other | | 0.02455 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 68205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68205 -389.37787 -389.37787 -4.6794532 2.2120753 -12.850512 -3.3999228 -389.37787 0 68300 -389.37787 -389.37787 -0.01225564 0.0026437224 -0.017835544 -0.021575097 -389.37787 0 68400 -389.37787 -389.37787 0.0010511428 0.0068712922 -0.037601069 0.033883205 -389.37787 0 68500 -389.37787 -389.37787 0.020776762 0.029948429 0.021714477 0.010667381 -389.37787 0 68600 -389.37787 -389.37787 9.0248543e-06 -7.2652962e-05 -1.7493223e-06 0.00010147685 -389.37787 0 68700 -389.37787 -389.37787 1.2439641e-06 8.4246435e-06 -8.3904134e-06 3.6976622e-06 -389.37787 0 68800 -389.37787 -389.37787 -6.6643442e-09 -3.197828e-09 2.827555e-09 -1.962276e-08 -389.37787 0 68878 -389.37787 -389.37787 2.9145607e-09 2.251066e-09 2.7100818e-09 3.7825342e-09 -389.37787 0 Loop time of 0.478143 on 1 procs for 673 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 = -389.377871166 -389.377872919 -389.377872919 Force two-norm initial, final = 0.0164977 7.71131e-12 Force max component initial, final = 0.0152707 4.49488e-12 Final line search alpha, max atom move = 1 4.49488e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40881 | 0.40881 | 0.40881 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 3.23 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.16 Other | | 0.053 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 68878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68878 -389.37551 -389.37551 -1.4503676 8.4448361 -11.720276 -1.075663 -389.37551 0 68900 -389.37551 -389.37551 -0.027286838 -0.08143539 -0.97420402 0.9737789 -389.37551 0 69000 -389.37551 -389.37551 0.00065627859 -0.0054141408 0.046972161 -0.039589185 -389.37551 0 69100 -389.37551 -389.37551 8.868706e-05 9.3130292e-05 8.5576295e-05 8.7354592e-05 -389.37551 0 69103 -389.37551 -389.37551 -5.8438054e-06 -3.2133326e-07 -3.4904172e-05 1.7694089e-05 -389.37551 0 Loop time of 0.155979 on 1 procs for 225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375511629 -389.375513387 -389.375513387 Force two-norm initial, final = 0.0176555 1.7322e-07 Force max component initial, final = 0.0139275 4.14782e-08 Final line search alpha, max atom move = 1 4.14782e-08 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13287 | 0.13287 | 0.13287 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051594 | 0.0051594 | 0.0051594 | 0.0 | 3.31 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.15 Other | | 0.01765 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor 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 : 69103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69103 -389.37336 -389.37336 1.8349987 14.915737 -10.554302 1.1435605 -389.37336 0 69200 -389.37336 -389.37336 0.090935752 0.10747579 0.087915837 0.077415631 -389.37336 0 69300 -389.37336 -389.37336 -0.0014685451 -0.0015510768 -0.001338974 -0.0015155844 -389.37336 0 69400 -389.37336 -389.37336 8.0675953e-05 9.3897012e-05 0.00024747659 -9.934574e-05 -389.37336 0 69500 -389.37336 -389.37336 1.1508537e-08 -1.9630072e-05 2.7497504e-06 1.6914847e-05 -389.37336 0 69504 -389.37336 -389.37336 -6.6867918e-08 -1.0061351e-07 -2.5959122e-08 -7.4031122e-08 -389.37336 0 Loop time of 0.275791 on 1 procs for 401 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 = -389.373355284 -389.373357189 -389.373357189 Force two-norm initial, final = 0.0221147 5.18224e-09 Force max component initial, final = 0.0177248 1.28824e-09 Final line search alpha, max atom move = 1 1.28824e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22978 | 0.22978 | 0.22978 | 0.0 | 83.32 Neigh | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.32 Comm | 0.0088408 | 0.0088408 | 0.0088408 | 0.0 | 3.21 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.16 Other | | 0.03576 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 69504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69504 -389.37143 -389.37143 4.8357519 21.479806 -9.5398587 2.5673086 -389.37143 0 69600 -389.37143 -389.37143 0.0024595223 0.021198183 0.012133124 -0.02595274 -389.37143 0 69667 -389.37143 -389.37143 0.0043621845 0.0040108585 0.0080281801 0.0010475149 -389.37143 0 Loop time of 0.116242 on 1 procs for 163 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37143172 -389.371433906 -389.371433906 Force two-norm initial, final = 0.028393 1.10644e-05 Force max component initial, final = 0.0255251 9.54039e-06 Final line search alpha, max atom move = 1 9.54039e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099064 | 0.099064 | 0.099064 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038352 | 0.0038352 | 0.0038352 | 0.0 | 3.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.15 Other | | 0.01315 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor 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 : 69667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69667 -389.36977 -389.36977 8.0532064 28.353089 -8.2951186 4.1016486 -389.36977 0 69700 -389.36977 -389.36977 -0.17651456 -0.22861266 -0.048751338 -0.25217968 -389.36977 0 69800 -389.36977 -389.36977 -0.085626862 0.019333417 -0.11283519 -0.16337881 -389.36977 0 69900 -389.36977 -389.36977 -0.0080763085 -0.011119226 -0.00023125459 -0.012878445 -389.36977 0 70000 -389.36977 -389.36977 -0.00066108502 -0.00038758002 -0.00084026251 -0.00075541252 -389.36977 0 70100 -389.36977 -389.36977 5.9898109e-08 -5.7036912e-07 -6.4969975e-08 8.1503342e-07 -389.36977 0 70200 -389.36977 -389.36977 1.2385708e-08 2.0279032e-08 1.993922e-08 -3.0611291e-09 -389.36977 0 70217 -389.36977 -389.36977 -4.1914883e-09 -2.3642358e-10 -2.8962739e-09 -9.4417674e-09 -389.36977 0 Loop time of 0.371962 on 1 procs for 550 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 = -389.369771886 -389.369774476 -389.369774476 Force two-norm initial, final = 0.0357013 1.61953e-11 Force max component initial, final = 0.0336931 1.12201e-11 Final line search alpha, max atom move = 1 1.12201e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31929 | 0.31929 | 0.31929 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 3.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.15 Other | | 0.03998 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14325 ave 14325 max 14325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14325 Ave neighs/atom = 123.491 Neighbor 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 : 70217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70217 -389.36841 -389.36841 11.730108 35.892932 -6.7422565 6.0396498 -389.36841 0 70300 -389.36841 -389.36841 -0.0012928442 -0.00075220471 -0.003619428 0.00049310013 -389.36841 0 70400 -389.36841 -389.36841 0.000266189 0.0019009643 0.0039815756 -0.0050839729 -389.36841 0 70500 -389.36841 -389.36841 2.6385084e-05 1.8602195e-05 -4.2513756e-05 0.00010306681 -389.36841 0 70600 -389.36841 -389.36841 1.9548836e-09 1.0385745e-07 -3.0074239e-07 2.027496e-07 -389.36841 0 70700 -389.36841 -389.36841 3.0163234e-09 -1.6120773e-10 -8.146585e-10 1.0024836e-08 -389.36841 0 70756 -389.36841 -389.36841 -3.0734415e-09 -7.821596e-09 1.2941579e-10 -1.5281445e-09 -389.36841 0 Loop time of 0.351593 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368405067 -389.36840823 -389.36840823 Force two-norm initial, final = 0.0442251 1.15986e-11 Force max component initial, final = 0.0426534 9.29453e-12 Final line search alpha, max atom move = 1 9.29453e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3001 | 0.3001 | 0.3001 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 3.33 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.16 Other | | 0.03914 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14317 ave 14317 max 14317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14317 Ave neighs/atom = 123.422 Neighbor 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 : 70756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70756 -389.36735 -389.36735 16.100653 44.499964 -4.7822402 8.5842345 -389.36735 0 70800 -389.36736 -389.36736 0.50790237 0.30070825 0.80027294 0.4227259 -389.36736 0 70900 -389.36736 -389.36736 0.038767399 0.13515183 -0.0055226609 -0.013326972 -389.36736 0 71000 -389.36736 -389.36736 0.057504247 0.069466298 0.041065758 0.061980685 -389.36736 0 71100 -389.36736 -389.36736 0.0085832863 0.031455841 0.0010869234 -0.006792906 -389.36736 0 71200 -389.36736 -389.36736 1.4256525e-05 6.7037053e-05 5.7004189e-06 -2.9967896e-05 -389.36736 0 71300 -389.36736 -389.36736 1.7710281e-06 1.012608e-06 4.6382963e-06 -3.3782013e-07 -389.36736 0 71400 -389.36736 -389.36736 -2.2375532e-09 7.0074796e-09 5.5426819e-09 -1.9262821e-08 -389.36736 0 71500 -389.36736 -389.36736 7.218932e-09 6.2780856e-09 8.4030601e-09 6.9756504e-09 -389.36736 0 71575 -389.36736 -389.36736 1.1558946e-09 -2.6296049e-09 1.1736166e-09 4.9236722e-09 -389.36736 0 Loop time of 0.518305 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367351812 -389.367355873 -389.367355873 Force two-norm initial, final = 0.054388 7.8826e-12 Force max component initial, final = 0.0528824 5.85128e-12 Final line search alpha, max atom move = 1 5.85128e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44335 | 0.44335 | 0.44335 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.32 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.15 Other | | 0.05683 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 71575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71575 -389.36663 -389.36663 20.639546 53.460715 -2.8500048 11.307928 -389.36663 0 71600 -389.36663 -389.36663 0.28620219 0.5463042 0.92639962 -0.61409726 -389.36663 0 71700 -389.36663 -389.36663 0.012770012 -0.032881888 -0.00090236154 0.072094285 -389.36663 0 71728 -389.36663 -389.36663 0.040945264 0.044143084 0.049399129 0.029293578 -389.36663 0 Loop time of 0.107087 on 1 procs for 153 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 = -389.366628352 -389.366633592 -389.366633592 Force two-norm initial, final = 0.0652637 9.20043e-05 Force max component initial, final = 0.0635323 5.8709e-05 Final line search alpha, max atom move = 1 5.8709e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091103 | 0.091103 | 0.091103 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035729 | 0.0035729 | 0.0035729 | 0.0 | 3.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Modify | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.15 Other | | 0.01221 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor 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 : 71728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71728 -389.36625 -389.36625 28.743162 70.444266 -0.14630201 15.931522 -389.36625 0 71800 -389.36626 -389.36626 2.0835781 2.2468499 1.9597128 2.0441716 -389.36626 0 71900 -389.36626 -389.36626 0.00093748052 -0.0021596135 0.0016486479 0.0033234071 -389.36626 0 72000 -389.36626 -389.36626 -0.0074613845 -0.0067844506 -0.0090609339 -0.0065387691 -389.36626 0 72100 -389.36626 -389.36626 -6.6480571e-06 -0.00026511688 0.00016975063 7.542207e-05 -389.36626 0 72200 -389.36626 -389.36626 8.3001469e-07 1.143987e-06 9.5492766e-07 3.9112938e-07 -389.36626 0 72300 -389.36626 -389.36626 -4.3456516e-09 -2.6206381e-08 3.9062707e-09 9.2631557e-09 -389.36626 0 72336 -389.36626 -389.36626 -3.2435048e-10 2.1832094e-09 -2.0320604e-09 -1.1242004e-09 -389.36626 0 Loop time of 0.391317 on 1 procs for 608 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 = -389.366253701 -389.366261964 -389.366261964 Force two-norm initial, final = 0.0860922 5.52771e-12 Force max component initial, final = 0.0837176 2.59446e-12 Final line search alpha, max atom move = 1 2.59446e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33358 | 0.33358 | 0.33358 | 0.0 | 85.25 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.24 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 3.34 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.15 Other | | 0.04306 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 72336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72336 -389.36622 -389.36622 9.4258467 25.556724 -2.9413615 5.6621779 -389.36622 0 72400 -389.36622 -389.36622 0.21772916 0.25289204 0.19472967 0.20556577 -389.36622 0 72500 -389.36622 -389.36622 1.7985041e-05 -0.018784705 0.0087089129 0.010129747 -389.36622 0 72600 -389.36622 -389.36622 1.8308876e-05 0.00021744146 0.00014537688 -0.00030789172 -389.36622 0 72663 -389.36622 -389.36622 3.2706598e-07 2.2821699e-05 -4.7776119e-05 2.5935619e-05 -389.36622 0 Loop time of 0.210116 on 1 procs for 327 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 = -389.366216041 -389.36621836 -389.36621836 Force two-norm initial, final = 0.0315875 7.15928e-08 Force max component initial, final = 0.0303734 5.6782e-08 Final line search alpha, max atom move = 1 5.6782e-08 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17966 | 0.17966 | 0.17966 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068953 | 0.0068953 | 0.0068953 | 0.0 | 3.28 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.15 Other | | 0.02319 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor 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 : 72663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72663 -389.36622 -389.36622 -10.714206 -21.059305 -6.0679481 -5.0153653 -389.36622 0 72700 -389.36622 -389.36622 0.14932795 0.47133647 0.084066982 -0.10741961 -389.36622 0 72800 -389.36622 -389.36622 0.044396493 0.03086449 0.046783689 0.055541301 -389.36622 0 72835 -389.36622 -389.36622 0.020974933 0.013206643 0.025003284 0.024714872 -389.36622 0 Loop time of 0.105237 on 1 procs for 172 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 = -389.366220699 -389.366222909 -389.366222909 Force two-norm initial, final = 0.0270966 4.82495e-05 Force max component initial, final = 0.0250286 2.97155e-05 Final line search alpha, max atom move = 1 2.97155e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090081 | 0.090081 | 0.090081 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003468 | 0.003468 | 0.003468 | 0.0 | 3.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.15 Other | | 0.01149 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor 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 : 72835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72835 -389.36619 -389.36619 -8.5340206 -17.142581 -4.8465584 -3.6129228 -389.36619 0 72900 -389.3662 -389.3662 -15.937918 -26.43935 -8.8366366 -12.537767 -389.3662 0 73000 -389.3662 -389.3662 -0.99710126 -1.475132 -1.2417481 -0.27442365 -389.3662 0 73100 -389.3662 -389.3662 -0.50120643 -0.82386793 -0.64627496 -0.033476413 -389.3662 0 73200 -389.3662 -389.3662 -0.013463285 0.13849751 0.052519976 -0.23140734 -389.3662 0 73300 -389.3662 -389.3662 -0.0088628399 -0.00020179558 0.00085245897 -0.027239183 -389.3662 0 73400 -389.3662 -389.3662 -0.0019163357 -0.0034375437 0.00027470923 -0.0025861728 -389.3662 0 73500 -389.3662 -389.3662 -1.3273054e-06 -5.4726945e-06 1.9810374e-05 -1.8319596e-05 -389.3662 0 73600 -389.3662 -389.3662 -3.016729e-07 -2.3504907e-07 -6.1785013e-07 -5.2119502e-08 -389.3662 0 73700 -389.3662 -389.3662 1.3975116e-09 3.839803e-09 -7.1703597e-10 1.0697678e-09 -389.3662 0 73715 -389.3662 -389.3662 7.9239935e-09 8.5069112e-09 3.2342638e-09 1.2030805e-08 -389.3662 0 Loop time of 0.569257 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366192277 -389.36620025 -389.36620025 Force two-norm initial, final = 0.0220251 2.10597e-11 Force max component initial, final = 0.0203734 1.42982e-11 Final line search alpha, max atom move = 1 1.42982e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48293 | 0.48293 | 0.48293 | 0.0 | 84.84 Neigh | 0.0032275 | 0.0032275 | 0.0032275 | 0.0 | 0.57 Comm | 0.019334 | 0.019334 | 0.019334 | 0.0 | 3.40 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.15 Other | | 0.06279 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 73715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73715 -389.36614 -389.36614 -6.4307383 -13.259062 -3.6952465 -2.3379067 -389.36614 0 73800 -389.36614 -389.36614 0.069061096 0.15949047 0.12556918 -0.077876365 -389.36614 0 73833 -389.36614 -389.36614 -0.0030066977 0.016696776 0.0061198584 -0.031836727 -389.36614 0 Loop time of 0.0655961 on 1 procs for 118 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.366137282 -389.366139037 -389.366139037 Force two-norm initial, final = 0.0170989 4.59921e-05 Force max component initial, final = 0.0157576 3.78355e-05 Final line search alpha, max atom move = 0.5 1.89177e-05 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056562 | 0.056562 | 0.056562 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 3.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.14 Other | | 0.006804 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor 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 : 73833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73833 -389.36604 -389.36604 -4.3081944 -9.3459521 -2.5163115 -1.0623196 -389.36604 0 73900 -389.36606 -389.36606 3.9093043 7.803929 5.4993191 -1.5753352 -389.36606 0 74000 -389.36606 -389.36606 0.36115269 0.53013798 0.21893992 0.33438016 -389.36606 0 74100 -389.36606 -389.36606 0.19125386 0.15123719 0.29352024 0.12900414 -389.36606 0 74200 -389.36606 -389.36606 0.11154918 -0.10108226 -0.26601829 0.70174809 -389.36606 0 74300 -389.36606 -389.36606 0.016177136 0.020224968 0.015129017 0.013177424 -389.36606 0 74400 -389.36606 -389.36606 0.0051165931 0.0048503177 0.0035659407 0.0069335209 -389.36606 0 74477 -389.36606 -389.36606 -0.00046108628 -0.00042510268 -0.00052706918 -0.00043108699 -389.36606 0 Loop time of 0.444232 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366039668 -389.366063133 -389.366063133 Force two-norm initial, final = 0.0122485 9.58888e-07 Force max component initial, final = 0.011107 6.26361e-07 Final line search alpha, max atom move = 1 6.26361e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36938 | 0.36938 | 0.36938 | 0.0 | 83.15 Neigh | 0.01009 | 0.01009 | 0.01009 | 0.0 | 2.27 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 3.42 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.15 Other | | 0.04879 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 74477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74477 -389.36593 -389.36593 -2.2137195 -5.4721923 -1.3665411 0.19757488 -389.36593 0 74500 -389.36593 -389.36593 0.012897829 -0.033060747 0.023565004 0.04818923 -389.36593 0 74600 -389.36593 -389.36593 0.034824521 0.020105802 -0.01183035 0.096198112 -389.36593 0 74700 -389.36593 -389.36593 0.0054097928 -0.0033109502 0.01154156 0.0079987683 -389.36593 0 74800 -389.36593 -389.36593 0.0097975937 0.017619297 -0.0041894408 0.015962925 -389.36593 0 74900 -389.36593 -389.36593 -0.0038640441 -0.0051717771 -0.0023544599 -0.0040658954 -389.36593 0 75000 -389.36593 -389.36593 -1.7201307e-06 -3.9936266e-06 -3.8533848e-06 2.6866194e-06 -389.36593 0 75100 -389.36593 -389.36593 -1.5192229e-07 -1.2185067e-07 -1.7520034e-07 -1.5871584e-07 -389.36593 0 75194 -389.36593 -389.36593 -2.0457624e-09 -3.4946257e-09 -1.9989042e-09 -6.4375736e-10 -389.36593 0 Loop time of 0.573279 on 1 procs for 717 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 = -389.365930614 -389.365932175 -389.365932175 Force two-norm initial, final = 0.00778267 5.8761e-12 Force max component initial, final = 0.0065031 4.153e-12 Final line search alpha, max atom move = 1 4.153e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 84.21 Neigh | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.11 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 2.85 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.13 Other | | 0.07271 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 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 : 75194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75194 -389.36576 -389.36576 -0.10152199 -1.5774246 -0.20345456 1.4763132 -389.36576 0 75200 -389.36576 -389.36576 -0.4541798 -1.1404842 0.046217107 -0.2682723 -389.36576 0 75300 -389.36576 -389.36576 -0.00031090068 -0.01717797 0.00032082149 0.015924447 -389.36576 0 75400 -389.36576 -389.36576 0.016418742 0.011919392 -0.0023348656 0.039671701 -389.36576 0 75444 -389.36576 -389.36576 0.002595881 0.00013409781 0.00074085708 0.006912688 -389.36576 0 Loop time of 0.140906 on 1 procs for 250 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 = -389.365761811 -389.365763361 -389.365763361 Force two-norm initial, final = 0.00469322 9.15853e-06 Force max component initial, final = 0.00187459 8.21494e-06 Final line search alpha, max atom move = 1 8.21494e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12125 | 0.12125 | 0.12125 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046897 | 0.0046897 | 0.0046897 | 0.0 | 3.33 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.14 Other | | 0.01471 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75444 -389.36556 -389.36556 -12.185458 1.4380067 -10.225343 -27.769039 -389.36556 0 75500 -389.36557 -389.36557 -0.62076435 -1.1249387 -0.41797648 -0.31937782 -389.36557 0 75600 -389.36557 -389.36557 -0.021921778 -0.012066494 -0.013664151 -0.040034689 -389.36557 0 75700 -389.36557 -389.36557 0.00031422744 -0.0001729389 -8.9486332e-05 0.0012051075 -389.36557 0 75750 -389.36557 -389.36557 -0.0004940227 -0.0012142154 -0.00065002159 0.00038216883 -389.36557 0 Loop time of 0.243669 on 1 procs for 306 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365563821 -389.365566925 -389.365566925 Force two-norm initial, final = 0.0353751 1.70911e-06 Force max component initial, final = 0.0330004 1.44293e-06 Final line search alpha, max atom move = 1 1.44293e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19576 | 0.19576 | 0.19576 | 0.0 | 80.34 Neigh | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.87 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 6.33 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.12 Other | | 0.03003 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 75750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75750 -389.36533 -389.36533 5.823604 6.3667611 3.458182 7.6458687 -389.36533 0 75800 -389.36534 -389.36534 -0.71619381 -1.439091 -0.026360755 -0.68312964 -389.36534 0 75900 -389.36534 -389.36534 0.0027798065 -0.007609952 -0.01672942 0.032678791 -389.36534 0 76000 -389.36534 -389.36534 -0.035758834 -0.061747773 -0.0029333032 -0.042595426 -389.36534 0 76100 -389.36534 -389.36534 0.0031026999 0.014124531 0.0057708104 -0.010587241 -389.36534 0 76200 -389.36534 -389.36534 -2.2064762e-06 -9.5030889e-05 0.00010491905 -1.650759e-05 -389.36534 0 76222 -389.36534 -389.36534 2.0138087e-06 2.1521148e-05 6.6286293e-06 -2.2108351e-05 -389.36534 0 Loop time of 0.279645 on 1 procs for 472 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 = -389.365334842 -389.365337127 -389.365337127 Force two-norm initial, final = 0.0133201 4.35489e-08 Force max component initial, final = 0.00908615 2.62731e-08 Final line search alpha, max atom move = 1 2.62731e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23681 | 0.23681 | 0.23681 | 0.0 | 84.68 Neigh | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.43 Comm | 0.0093784 | 0.0093784 | 0.0093784 | 0.0 | 3.35 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.13 Other | | 0.03181 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76222 -389.36507 -389.36507 4.8433875 10.075871 2.1818748 2.2724172 -389.36507 0 76300 -389.36507 -389.36507 0.1556909 0.12105752 0.26036798 0.085647206 -389.36507 0 76400 -389.36507 -389.36507 0.013271338 0.008492897 0.027348352 0.0039727652 -389.36507 0 76500 -389.36507 -389.36507 0.003771132 0.0058595341 0.0021611748 0.003292687 -389.36507 0 76586 -389.36507 -389.36507 3.7499078e-06 0.00037722501 -0.00051813936 0.00015216407 -389.36507 0 Loop time of 0.213802 on 1 procs for 364 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365068104 -389.365069598 -389.365069598 Force two-norm initial, final = 0.0130692 9.37349e-07 Force max component initial, final = 0.011974 6.15754e-07 Final line search alpha, max atom move = 1 6.15754e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18383 | 0.18383 | 0.18383 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069165 | 0.0069165 | 0.0069165 | 0.0 | 3.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.15 Other | | 0.02269 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor 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 : 76586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76586 -389.36477 -389.36477 3.7758904 13.8069 0.8303559 -3.3095848 -389.36477 0 76600 -389.36477 -389.36477 -0.5590841 -0.2565913 -1.3355103 -0.085150726 -389.36477 0 76700 -389.36477 -389.36477 -0.0021033355 -0.0040311996 -0.00068378227 -0.0015950245 -389.36477 0 76800 -389.36477 -389.36477 -0.0011919855 -0.0019580279 0.0008923685 -0.002510297 -389.36477 0 76900 -389.36477 -389.36477 -8.8552556e-05 6.385326e-05 -0.00031229247 -1.7218453e-05 -389.36477 0 76993 -389.36477 -389.36477 3.689824e-08 7.7811609e-06 -8.4695719e-07 -6.823509e-06 -389.36477 0 Loop time of 0.247676 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364767819 -389.364768821 -389.364768821 Force two-norm initial, final = 0.0171399 1.24458e-08 Force max component initial, final = 0.016408 9.24696e-09 Final line search alpha, max atom move = 1 9.24696e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21178 | 0.21178 | 0.21178 | 0.0 | 85.51 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.33 Comm | 0.0082667 | 0.0082667 | 0.0082667 | 0.0 | 3.34 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.14 Other | | 0.02642 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 76993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76993 -389.36444 -389.36444 2.5205664 17.557727 -0.67470817 -9.3213199 -389.36444 0 77000 -389.36444 -389.36444 0.027266697 -0.10290825 0.028027065 0.15668128 -389.36444 0 77100 -389.36444 -389.36444 0.17343125 0.19618871 0.17761885 0.14648619 -389.36444 0 77200 -389.36444 -389.36444 0.014238343 0.00097161574 0.034763526 0.0069798882 -389.36444 0 77275 -389.36444 -389.36444 -9.3622935e-05 0.00038182864 -0.00090588826 0.00024319082 -389.36444 0 Loop time of 0.164168 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364439346 -389.364440396 -389.364440396 Force two-norm initial, final = 0.0237432 1.28257e-06 Force max component initial, final = 0.0208655 1.07656e-06 Final line search alpha, max atom move = 1 1.07656e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14077 | 0.14077 | 0.14077 | 0.0 | 85.75 Neigh | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.38 Comm | 0.0053463 | 0.0053463 | 0.0053463 | 0.0 | 3.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.15 Other | | 0.01714 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 77275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77275 -389.36409 -389.36409 3.0377377 21.43574 -0.78672826 -11.535798 -389.36409 0 77300 -389.36409 -389.36409 -0.2740617 -1.8552612 0.13930306 0.89377307 -389.36409 0 77400 -389.36409 -389.36409 0.026006343 0.023625199 0.021817913 0.032575916 -389.36409 0 77500 -389.36409 -389.36409 0.00027278932 0.00027156488 0.00042786997 0.00011893312 -389.36409 0 77600 -389.36409 -389.36409 5.677779e-05 8.2707583e-05 0.00026568963 -0.00017806384 -389.36409 0 77628 -389.36409 -389.36409 -1.4733647e-06 8.7564406e-05 -4.3520471e-05 -4.8464029e-05 -389.36409 0 Loop time of 0.221269 on 1 procs for 353 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 = -389.364089444 -389.364090771 -389.364090771 Force two-norm initial, final = 0.0290258 2.00667e-07 Force max component initial, final = 0.0254742 1.04059e-07 Final line search alpha, max atom move = 1 1.04059e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18896 | 0.18896 | 0.18896 | 0.0 | 85.40 Neigh | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.29 Comm | 0.0073524 | 0.0073524 | 0.0073524 | 0.0 | 3.32 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.03 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.15 Other | | 0.02393 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 77628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77628 -389.36385 -389.36385 -25.435721 -51.799454 -3.4382059 -21.069502 -389.36385 0 77700 -389.36385 -389.36385 -0.71698411 -0.66398522 -1.2293518 -0.25761532 -389.36385 0 77800 -389.36385 -389.36385 -0.01690833 -0.0056917622 -0.053672702 0.0086394745 -389.36385 0 77900 -389.36385 -389.36385 -0.0099605404 -0.011796996 -0.0032219463 -0.014862679 -389.36385 0 78000 -389.36385 -389.36385 0.00050751284 0.00031945005 0.00068029793 0.00052279056 -389.36385 0 78100 -389.36385 -389.36385 7.9771843e-05 8.0762471e-05 0.00010059251 5.7960547e-05 -389.36385 0 78200 -389.36385 -389.36385 2.301263e-09 -2.1167971e-08 3.7350264e-10 2.7698258e-08 -389.36385 0 78277 -389.36385 -389.36385 1.7881196e-08 1.1743523e-08 3.0070098e-09 3.8893054e-08 -389.36385 0 Loop time of 0.379287 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363846212 -389.363852274 -389.363852274 Force two-norm initial, final = 0.06679 5.90044e-11 Force max component initial, final = 0.0615583 4.62191e-11 Final line search alpha, max atom move = 1 4.62191e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32437 | 0.32437 | 0.32437 | 0.0 | 85.52 Neigh | 0.001884 | 0.001884 | 0.001884 | 0.0 | 0.50 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 3.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.14 Other | | 0.03996 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 78277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78277 -389.36397 -389.36397 -28.776728 -61.159436 -2.8776622 -22.293087 -389.36397 0 78300 -389.36398 -389.36398 -5.666358 -4.9390027 -6.5248428 -5.5352284 -389.36398 0 78400 -389.36398 -389.36398 0.057684086 0.0083927816 0.082010078 0.082649398 -389.36398 0 78500 -389.36398 -389.36398 0.06159272 0.10303843 0.040457611 0.041282122 -389.36398 0 78600 -389.36398 -389.36398 0.0035518302 0.0027873803 0.0017840951 0.0060840154 -389.36398 0 78700 -389.36398 -389.36398 0.0001635558 0.00047666694 5.0467531e-05 -3.6467053e-05 -389.36398 0 78777 -389.36398 -389.36398 -3.0611792e-05 -3.1800616e-05 -2.911867e-05 -3.0916089e-05 -389.36398 0 Loop time of 0.300671 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36397045 -389.363978106 -389.363978106 Force two-norm initial, final = 0.0776629 6.37104e-08 Force max component initial, final = 0.072679 3.77914e-08 Final line search alpha, max atom move = 1 3.77914e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25642 | 0.25642 | 0.25642 | 0.0 | 85.28 Neigh | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.60 Comm | 0.010023 | 0.010023 | 0.010023 | 0.0 | 3.33 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.13 Other | | 0.03193 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 78777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78777 -389.36445 -389.36445 -23.826295 -51.717915 -0.71023916 -19.050731 -389.36445 0 78800 -389.36445 -389.36445 0.63011071 1.8326531 -1.2286536 1.2863327 -389.36445 0 78900 -389.36446 -389.36446 0.14934222 0.025862092 0.37523382 0.046930763 -389.36446 0 79000 -389.36446 -389.36446 0.014798474 0.031725162 -0.010316552 0.022986811 -389.36446 0 79100 -389.36446 -389.36446 0.0017941568 0.0013904196 0.0036906799 0.00030137099 -389.36446 0 79109 -389.36446 -389.36446 -0.007220508 -0.011547265 0.0046971624 -0.014811421 -389.36446 0 Loop time of 0.194829 on 1 procs for 332 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 = -389.364449302 -389.364455156 -389.364455156 Force two-norm initial, final = 0.0657076 2.31371e-05 Force max component initial, final = 0.0614566 1.76e-05 Final line search alpha, max atom move = 1 1.76e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1664 | 0.1664 | 0.1664 | 0.0 | 85.41 Neigh | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.63 Comm | 0.0064766 | 0.0064766 | 0.0064766 | 0.0 | 3.32 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.18 Other | | 0.0203 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 79109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79109 -389.36526 -389.36526 -19.073175 -42.681412 1.3834657 -15.921577 -389.36526 0 79200 -389.36527 -389.36527 0.0068539507 -0.0090997676 0.0043147236 0.025346896 -389.36527 0 79300 -389.36527 -389.36527 -0.021203346 -0.073896692 0.047648951 -0.037362296 -389.36527 0 79400 -389.36527 -389.36527 5.7958186e-05 0.00086922739 -0.00051564342 -0.00017970941 -389.36527 0 79500 -389.36527 -389.36527 -0.00077419663 -0.00075810274 -0.0007807172 -0.00078376995 -389.36527 0 79600 -389.36527 -389.36527 -5.5186235e-06 -2.8535382e-05 4.1772668e-05 -2.9793156e-05 -389.36527 0 79631 -389.36527 -389.36527 4.0859384e-05 1.6773788e-05 5.7740744e-05 4.8063619e-05 -389.36527 0 Loop time of 0.305737 on 1 procs for 522 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 = -389.365260656 -389.365265279 -389.365265279 Force two-norm initial, final = 0.0543439 9.16888e-08 Force max component initial, final = 0.0507166 6.86063e-08 Final line search alpha, max atom move = 1 6.86063e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26231 | 0.26231 | 0.26231 | 0.0 | 85.80 Neigh | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.40 Comm | 0.0099854 | 0.0099854 | 0.0099854 | 0.0 | 3.27 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.15 Other | | 0.03165 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 79631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79631 -389.36639 -389.36639 -14.587653 -34.017101 3.4203672 -13.166225 -389.36639 0 79700 -389.36639 -389.36639 0.0067433458 -1.1171669 0.010129038 1.1272679 -389.36639 0 79800 -389.36641 -389.36641 2.1192171 1.5895699 3.2450147 1.5230666 -389.36641 0 79900 -389.36642 -389.36642 0.34767015 0.24847456 0.97436163 -0.17982574 -389.36642 0 80000 -389.36642 -389.36642 0.27834867 0.38617625 0.23973455 0.20913522 -389.36642 0 80100 -389.36642 -389.36642 0.0052907675 -0.0047053589 0.011792091 0.0087855709 -389.36642 0 80200 -389.36642 -389.36642 -0.00041726578 -0.00043992971 -0.0004046038 -0.00040726384 -389.36642 0 80300 -389.36642 -389.36642 2.9674383e-06 5.3009444e-06 1.1841267e-06 2.4172438e-06 -389.36642 0 80400 -389.36642 -389.36642 6.243111e-08 1.3151874e-07 1.1339331e-07 -5.7618725e-08 -389.36642 0 80433 -389.36642 -389.36642 4.1550296e-09 4.6706826e-09 5.7705906e-09 2.0238155e-09 -389.36642 0 Loop time of 0.479204 on 1 procs for 802 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36638812 -389.36641766 -389.36641766 Force two-norm initial, final = 0.0437066 1.96894e-11 Force max component initial, final = 0.0404197 6.85546e-12 Final line search alpha, max atom move = 1 6.85546e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40387 | 0.40387 | 0.40387 | 0.0 | 84.28 Neigh | 0.0098155 | 0.0098155 | 0.0098155 | 0.0 | 2.05 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 3.33 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.13 Other | | 0.04877 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80433 -389.36785 -389.36785 -10.817138 -26.388974 5.0583692 -11.12081 -389.36785 0 80500 -389.36785 -389.36785 0.82342274 0.14814987 0.79560201 1.5265163 -389.36785 0 80600 -389.36785 -389.36785 0.45998711 1.0825241 -0.43980935 0.73724655 -389.36785 0 80700 -389.36785 -389.36785 0.2925926 0.4344763 0.50112821 -0.057826698 -389.36785 0 80800 -389.36785 -389.36785 -0.0081671202 -0.017585626 -0.0027279322 -0.0041878024 -389.36785 0 80900 -389.36785 -389.36785 -0.013423959 -0.012498713 -0.015658811 -0.012114353 -389.36785 0 81000 -389.36785 -389.36785 -0.0001529914 -0.00017325705 -0.00016880617 -0.000116911 -389.36785 0 81100 -389.36785 -389.36785 -9.2248763e-06 -1.3970622e-05 -6.1680745e-06 -7.5359324e-06 -389.36785 0 81200 -389.36785 -389.36785 -1.4514986e-07 -3.0475077e-07 -3.8477677e-07 2.5407795e-07 -389.36785 0 81300 -389.36785 -389.36785 8.5945126e-10 -7.2715894e-08 3.1649009e-08 4.3645239e-08 -389.36785 0 81400 -389.36785 -389.36785 -5.9345084e-10 -4.7594015e-09 -4.9830708e-09 7.9621197e-09 -389.36785 0 81434 -389.36785 -389.36785 -5.4919874e-09 -5.9734851e-09 -4.740964e-09 -5.7615131e-09 -389.36785 0 Loop time of 0.603897 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367846972 -389.367849909 -389.367849909 Force two-norm initial, final = 0.0347282 1.16475e-11 Force max component initial, final = 0.0313518 7.0969e-12 Final line search alpha, max atom move = 1 7.0969e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51964 | 0.51964 | 0.51964 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 3.23 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81434 -389.36954 -389.36954 -7.4077684 -19.431158 6.4124126 -9.2045596 -389.36954 0 81500 -389.36954 -389.36954 -0.02737949 0.89704234 0.22672688 -1.2059077 -389.36954 0 81600 -389.36954 -389.36954 -0.13259132 0.31628393 0.23202622 -0.9460841 -389.36954 0 81700 -389.36954 -389.36954 -0.23563118 -0.30755829 -0.065365326 -0.33396991 -389.36954 0 81800 -389.36954 -389.36954 0.14202861 -0.1064587 0.35187491 0.18066961 -389.36954 0 81900 -389.36954 -389.36954 -0.0082145762 -0.008885203 -0.0093358013 -0.0064227244 -389.36954 0 82000 -389.36954 -389.36954 -0.00018898122 0.00030374674 0.00010204447 -0.00097273486 -389.36954 0 82100 -389.36954 -389.36954 -7.8713764e-08 9.1955488e-06 -2.1328778e-06 -7.2988123e-06 -389.36954 0 82200 -389.36954 -389.36954 5.3666981e-07 4.1927562e-06 -5.5694646e-07 -2.0258003e-06 -389.36954 0 82276 -389.36954 -389.36954 2.9981614e-09 1.774454e-08 3.1700233e-09 -1.192008e-08 -389.36954 0 Loop time of 0.518645 on 1 procs for 842 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369542598 -389.369544971 -389.369544971 Force two-norm initial, final = 0.0268491 9.16085e-11 Force max component initial, final = 0.0230849 2.10811e-11 Final line search alpha, max atom move = 1 2.10811e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 3.21 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.15 Other | | 0.05521 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82276 -389.37147 -389.37147 -4.1955566 -12.815458 7.5924161 -7.3636276 -389.37147 0 82300 -389.37147 -389.37147 0.12992536 0.22391904 0.11910409 0.046752966 -389.37147 0 82400 -389.37147 -389.37147 -0.05364574 -0.094910998 -0.044433359 -0.021592862 -389.37147 0 82500 -389.37147 -389.37147 -0.0041333326 -0.0014181549 0.0788568 -0.089838643 -389.37147 0 82600 -389.37147 -389.37147 0.03704744 0.052771628 0.024918787 0.033451907 -389.37147 0 82700 -389.37147 -389.37147 -7.5927378e-05 -0.001611761 0.001696557 -0.00031257815 -389.37147 0 82800 -389.37147 -389.37147 0.0010931516 0.001095488 0.0012049461 0.00097902083 -389.37147 0 82900 -389.37147 -389.37147 -6.2930084e-07 1.0668289e-06 1.254118e-06 -4.2088494e-06 -389.37147 0 83000 -389.37147 -389.37147 9.6848652e-08 1.39565e-07 6.7536898e-08 8.3444059e-08 -389.37147 0 83100 -389.37147 -389.37147 -3.6390509e-09 7.6851133e-10 -4.7319361e-09 -6.953728e-09 -389.37147 0 83136 -389.37147 -389.37147 -5.6892487e-09 -2.3482162e-09 -4.9145802e-09 -9.8049499e-09 -389.37147 0 Loop time of 0.51544 on 1 procs for 860 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 = -389.371469466 -389.371471417 -389.371471417 Force two-norm initial, final = 0.0199606 1.47667e-11 Force max component initial, final = 0.0152249 1.16484e-11 Final line search alpha, max atom move = 1 1.16484e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44338 | 0.44338 | 0.44338 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016663 | 0.016663 | 0.016663 | 0.0 | 3.23 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.15 Other | | 0.05445 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83136 -389.3736 -389.3736 -1.0320918 -6.3963367 8.7754553 -5.4753938 -389.3736 0 83200 -389.3736 -389.3736 0.49299236 0.3801317 0.4469283 0.65191707 -389.3736 0 83300 -389.3736 -389.3736 0.36019636 0.6748568 -0.044547058 0.45027933 -389.3736 0 83400 -389.3736 -389.3736 0.046153726 0.08054024 0.040739201 0.017181737 -389.3736 0 83500 -389.3736 -389.3736 0.0021507834 -0.00083362281 0.00646745 0.00081852308 -389.3736 0 83600 -389.3736 -389.3736 -0.0026970783 -0.0028481631 -0.0028204032 -0.0024226687 -389.3736 0 83700 -389.3736 -389.3736 -3.5071332e-05 -4.0138997e-05 -2.3072132e-05 -4.2002866e-05 -389.3736 0 83800 -389.3736 -389.3736 3.6821307e-08 6.3154137e-06 -2.1998749e-05 1.5793799e-05 -389.3736 0 83900 -389.3736 -389.3736 -5.7025814e-09 -5.2829049e-09 -3.6217281e-08 2.4392442e-08 -389.3736 0 83982 -389.3736 -389.3736 -6.8810585e-09 -4.9561014e-09 -7.224076e-09 -8.462998e-09 -389.3736 0 Loop time of 0.526137 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37359687 -389.373598514 -389.373598514 Force two-norm initial, final = 0.0147053 1.74414e-11 Force max component initial, final = 0.0104251 1.00541e-11 Final line search alpha, max atom move = 1 1.00541e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45165 | 0.45165 | 0.45165 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 3.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.14 Other | | 0.05639 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83982 -389.37589 -389.37589 2.0752526 -0.13766347 9.9964921 -3.6330707 -389.37589 0 84000 -389.3759 -389.3759 0.018260506 0.16196298 0.091371362 -0.19855282 -389.3759 0 84100 -389.3759 -389.3759 -0.12469185 -0.036477236 -0.11241465 -0.22518365 -389.3759 0 84200 -389.3759 -389.3759 -0.079338726 0.17787206 -0.19796139 -0.21792685 -389.3759 0 84300 -389.3759 -389.3759 -0.026342826 -0.097480362 0.013063438 0.0053884468 -389.3759 0 84400 -389.3759 -389.3759 -0.1044617 -0.1196464 -0.070308045 -0.12343065 -389.3759 0 84500 -389.3759 -389.3759 -0.0099273573 -0.003249951 -0.019893058 -0.0066390633 -389.3759 0 84600 -389.3759 -389.3759 -0.0007868457 0.002956106 0.00071385557 -0.0060304986 -389.3759 0 84700 -389.3759 -389.3759 0.0007832587 -0.00043588249 0.0004103912 0.0023752674 -389.3759 0 84800 -389.3759 -389.3759 -7.4011529e-06 -9.1585665e-06 -7.3119363e-06 -5.7329559e-06 -389.3759 0 84819 -389.3759 -389.3759 -8.8162141e-08 4.2367075e-06 4.9266819e-07 -4.9938621e-06 -389.3759 0 Loop time of 0.51756 on 1 procs for 837 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 = -389.375894815 -389.375896282 -389.375896282 Force two-norm initial, final = 0.0129021 7.82498e-09 Force max component initial, final = 0.0118756 5.93267e-09 Final line search alpha, max atom move = 1 5.93267e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44356 | 0.44356 | 0.44356 | 0.0 | 85.70 Neigh | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.17 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.26 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.15 Other | | 0.05535 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 84819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84819 -389.37833 -389.37833 4.8363046 5.6045785 10.78117 -1.8768345 -389.37833 0 84900 -389.37834 -389.37834 0.13054006 0.14758479 0.10093029 0.14310509 -389.37834 0 85000 -389.37834 -389.37834 -0.0026475716 -0.0051084831 -0.0060063231 0.0031720916 -389.37834 0 85089 -389.37834 -389.37834 -0.00012080654 0.00034282786 -0.00012165918 -0.0005835883 -389.37834 0 Loop time of 0.155584 on 1 procs for 270 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378333779 -389.378335182 -389.378335182 Force two-norm initial, final = 0.0148291 1.28179e-06 Force max component initial, final = 0.0128077 6.93296e-07 Final line search alpha, max atom move = 1 6.93296e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13371 | 0.13371 | 0.13371 | 0.0 | 85.94 Neigh | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.39 Comm | 0.004993 | 0.004993 | 0.004993 | 0.0 | 3.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.15 Other | | 0.016 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 85089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85089 -389.38089 -389.38089 6.9225018 10.644926 10.719177 -0.5965982 -389.38089 0 85100 -389.38089 -389.38089 0.082237042 -0.22386457 0.35395312 0.11662258 -389.38089 0 85200 -389.38089 -389.38089 0.0088559247 0.0078251125 -0.00096987904 0.019712541 -389.38089 0 85300 -389.38089 -389.38089 0.0070350273 0.019085845 0.0040281135 -0.0020088767 -389.38089 0 85400 -389.38089 -389.38089 -0.00047300162 -0.00096840497 -0.00092747636 0.00047687646 -389.38089 0 85419 -389.38089 -389.38089 -0.00046872181 0.0024672392 -0.0070361285 0.0031627239 -389.38089 0 Loop time of 0.194913 on 1 procs for 330 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 = -389.38089021 -389.380891634 -389.380891634 Force two-norm initial, final = 0.0181464 9.8985e-06 Force max component initial, final = 0.012734 8.35856e-06 Final line search alpha, max atom move = 1 8.35856e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16719 | 0.16719 | 0.16719 | 0.0 | 85.77 Neigh | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.32 Comm | 0.0062983 | 0.0062983 | 0.0062983 | 0.0 | 3.23 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.14 Other | | 0.02048 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 85419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85419 -389.38354 -389.38354 8.4217659 15.089363 9.9111037 0.26483089 -389.38354 0 85500 -389.38355 -389.38355 -0.006570171 -0.0061181935 0.047969098 -0.061561418 -389.38355 0 85600 -389.38355 -389.38355 -0.00031657356 0.00015059782 -0.0010114985 -8.8819983e-05 -389.38355 0 85700 -389.38355 -389.38355 0.00091705689 0.00078297394 0.00085440203 0.0011137947 -389.38355 0 85720 -389.38355 -389.38355 -1.4595057e-05 -0.00082963637 0.00039929694 0.00038655426 -389.38355 0 Loop time of 0.178019 on 1 procs for 301 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 = -389.383544622 -389.383546109 -389.383546109 Force two-norm initial, final = 0.0216103 1.19027e-06 Force max component initial, final = 0.0179256 9.85562e-07 Final line search alpha, max atom move = 1 9.85562e-07 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1522 | 0.1522 | 0.1522 | 0.0 | 85.49 Neigh | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.68 Comm | 0.0058217 | 0.0058217 | 0.0058217 | 0.0 | 3.27 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.03 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.13 Other | | 0.01851 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 85720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85720 -389.38628 -389.38628 10.025506 19.46892 9.2752268 1.3323703 -389.38628 0 85800 -389.38628 -389.38628 -0.010455722 0.013274116 -0.04817736 0.0035360777 -389.38628 0 85900 -389.38628 -389.38628 0.0080103549 0.0074902449 0.0073750203 0.0091657995 -389.38628 0 85992 -389.38628 -389.38628 -0.00015750701 0.00038469008 -0.0010117799 0.00015456881 -389.38628 0 Loop time of 0.166713 on 1 procs for 272 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 = -389.38627984 -389.386281442 -389.386281442 Force two-norm initial, final = 0.0258119 1.43537e-06 Force max component initial, final = 0.0231284 1.20196e-06 Final line search alpha, max atom move = 1 1.20196e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14229 | 0.14229 | 0.14229 | 0.0 | 85.35 Neigh | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.75 Comm | 0.0055161 | 0.0055161 | 0.0055161 | 0.0 | 3.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.14 Other | | 0.0174 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 85992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85992 -389.38908 -389.38908 11.57592 23.681642 8.6235375 2.4225806 -389.38908 0 86000 -389.38908 -389.38908 1.6449455 1.6647086 1.7261275 1.5440004 -389.38908 0 86100 -389.38908 -389.38908 -0.00037297368 -0.0025464118 0.0023355134 -0.00090802266 -389.38908 0 86200 -389.38908 -389.38908 0.00098146556 0.0009392924 0.0011379327 0.00086717157 -389.38908 0 86300 -389.38908 -389.38908 7.2796846e-08 3.7008049e-06 -4.3875562e-06 9.0514184e-07 -389.38908 0 86400 -389.38908 -389.38908 3.1747648e-07 2.2830747e-07 3.817857e-07 3.4233628e-07 -389.38908 0 86412 -389.38908 -389.38908 1.5371625e-08 -6.3582646e-08 1.8739057e-07 -7.7693051e-08 -389.38908 0 Loop time of 0.262333 on 1 procs for 420 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 = -389.389078583 -389.389080356 -389.389080356 Force two-norm initial, final = 0.0302127 4.70708e-10 Force max component initial, final = 0.028133 2.22615e-10 Final line search alpha, max atom move = 1 2.22615e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.224 | 0.224 | 0.224 | 0.0 | 85.39 Neigh | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.58 Comm | 0.0085337 | 0.0085337 | 0.0085337 | 0.0 | 3.25 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.16 Other | | 0.02776 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 86412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86412 -389.39192 -389.39192 12.998683 27.758072 7.8763217 3.3616543 -389.39192 0 86500 -389.39193 -389.39193 -0.017644705 -0.036620601 -0.0086583141 -0.0076552013 -389.39193 0 86600 -389.39193 -389.39193 -0.046812865 -0.066960555 -0.043451097 -0.030026943 -389.39193 0 86700 -389.39193 -389.39193 -0.0069008619 -0.012220614 -0.0022853043 -0.0061966671 -389.39193 0 86800 -389.39193 -389.39193 -0.0003307779 -0.0008378734 0.0012734594 -0.0014279197 -389.39193 0 86900 -389.39193 -389.39193 -3.4993849e-05 -3.8824202e-05 -2.2540906e-05 -4.361644e-05 -389.39193 0 87000 -389.39193 -389.39193 -1.1040574e-07 -1.1986354e-07 -1.1113811e-07 -1.0021556e-07 -389.39193 0 87100 -389.39193 -389.39193 2.168716e-09 1.6319238e-09 1.8785733e-09 2.995651e-09 -389.39193 0 87147 -389.39193 -389.39193 -1.1777404e-09 9.5635667e-10 -2.3033118e-09 -2.186266e-09 -389.39193 0 Loop time of 0.437713 on 1 procs for 735 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 = -389.391923819 -389.391925806 -389.391925806 Force two-norm initial, final = 0.0346384 4.64058e-12 Force max component initial, final = 0.0329759 2.7363e-12 Final line search alpha, max atom move = 1 2.7363e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37596 | 0.37596 | 0.37596 | 0.0 | 85.89 Neigh | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.14 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 3.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.14 Other | | 0.04616 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 87147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87147 -389.3948 -389.3948 14.549571 31.800593 7.1109776 4.7371427 -389.3948 0 87200 -389.3948 -389.3948 0.0059690604 -0.14688762 0.28764548 -0.12285068 -389.3948 0 87300 -389.3948 -389.3948 -0.027418859 -0.033707248 -0.010425398 -0.03812393 -389.3948 0 87400 -389.3948 -389.3948 -0.010693904 -0.00054569935 0.0053679334 -0.036903945 -389.3948 0 87500 -389.3948 -389.3948 0.00058027337 -0.0060444529 0.003469956 0.0043153171 -389.3948 0 87600 -389.3948 -389.3948 -3.9418916e-06 9.3684714e-05 -8.2766247e-05 -2.2744142e-05 -389.3948 0 87700 -389.3948 -389.3948 5.0149764e-07 -5.3604172e-06 -3.9575746e-06 1.0822485e-05 -389.3948 0 87800 -389.3948 -389.3948 -6.9887386e-08 -1.1256493e-07 -3.8638802e-08 -5.8458423e-08 -389.3948 0 87900 -389.3948 -389.3948 -3.457703e-10 -8.9564869e-11 5.0769731e-10 -1.4554434e-09 -389.3948 0 87928 -389.3948 -389.3948 -4.9745389e-09 -5.7939024e-09 2.2343541e-10 -9.3531498e-09 -389.3948 0 Loop time of 0.501033 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 = -389.394799298 -389.394801624 -389.394801624 Force two-norm initial, final = 0.0392501 1.33062e-11 Force max component initial, final = 0.0377786 1.11117e-11 Final line search alpha, max atom move = 1 1.11117e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42882 | 0.42882 | 0.42882 | 0.0 | 85.59 Neigh | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 3.28 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.15 Other | | 0.05428 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87928 -389.39769 -389.39769 16.06379 35.560547 6.3623163 6.2685075 -389.39769 0 88000 -389.39769 -389.39769 -0.011816244 -0.015432501 -0.0046513155 -0.015364916 -389.39769 0 88100 -389.39769 -389.39769 0.031243007 0.030549633 0.030766433 0.032412954 -389.39769 0 88154 -389.39769 -389.39769 0.00090216925 0.00030127991 0.0018801032 0.00052512462 -389.39769 0 Loop time of 0.149483 on 1 procs for 226 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 = -389.397689774 -389.397692534 -389.397692534 Force two-norm initial, final = 0.0436975 2.37282e-06 Force max component initial, final = 0.0422458 2.2336e-06 Final line search alpha, max atom move = 1 2.2336e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12797 | 0.12797 | 0.12797 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049024 | 0.0049024 | 0.0049024 | 0.0 | 3.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.15 Other | | 0.01636 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88154 -389.40059 -389.40059 16.710088 37.089736 5.4492954 7.5912328 -389.40059 0 88200 -389.40059 -389.40059 0.0041349932 -0.005488912 0.0075825078 0.010311384 -389.40059 0 88300 -389.40059 -389.40059 -0.079801788 -0.056074962 -0.076342171 -0.10698823 -389.40059 0 88400 -389.40059 -389.40059 0.0047177718 0.01188563 -0.0059981677 0.0082658528 -389.40059 0 88500 -389.40059 -389.40059 0.0060616537 -0.0035461145 0.0022934301 0.019437646 -389.40059 0 88600 -389.40059 -389.40059 -0.00011974705 -0.0001399714 0.00010130784 -0.00032057759 -389.40059 0 88700 -389.40059 -389.40059 -3.5057831e-06 1.9516188e-07 1.6243474e-05 -2.6955985e-05 -389.40059 0 88800 -389.40059 -389.40059 2.0296779e-08 2.1667845e-08 2.2518046e-08 1.6704445e-08 -389.40059 0 88832 -389.40059 -389.40059 2.6045269e-09 -1.5456392e-09 3.7650181e-10 8.982718e-09 -389.40059 0 Loop time of 0.409081 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400585741 -389.400588866 -389.400588866 Force two-norm initial, final = 0.0455921 1.95882e-11 Force max component initial, final = 0.044063 1.06719e-11 Final line search alpha, max atom move = 1 1.06719e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35194 | 0.35194 | 0.35194 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 3.22 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.15 Other | | 0.04324 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88832 -389.40349 -389.40349 16.717845 37.112125 4.4533925 8.5880186 -389.40349 0 88900 -389.40349 -389.40349 -0.23405946 0.2231097 -0.46997071 -0.45531738 -389.40349 0 89000 -389.40349 -389.40349 0.056215722 -0.10727831 0.14648822 0.12943726 -389.40349 0 89100 -389.40349 -389.40349 -0.0065313214 -0.065221133 0.032068019 0.01355915 -389.40349 0 89200 -389.40349 -389.40349 -0.0003169127 -0.02120862 0.04359928 -0.023341398 -389.40349 0 89277 -389.40349 -389.40349 0.00025607012 -0.0023192831 0.0028842239 0.0002032696 -389.40349 0 Loop time of 0.270372 on 1 procs for 445 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 = -389.403487575 -389.403490962 -389.403490962 Force two-norm initial, final = 0.0457292 4.43663e-06 Force max component initial, final = 0.0440903 3.42663e-06 Final line search alpha, max atom move = 1 3.42663e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23223 | 0.23223 | 0.23223 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088634 | 0.0088634 | 0.0088634 | 0.0 | 3.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.15 Other | | 0.02879 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89277 -389.4064 -389.4064 16.545139 37.188496 3.2998757 9.1470463 -389.4064 0 89300 -389.4064 -389.4064 0.4642117 -0.67274435 1.0272045 1.0381749 -389.4064 0 89400 -389.4064 -389.4064 0.041053935 -0.30165132 0.20054908 0.22426405 -389.4064 0 89500 -389.4064 -389.4064 -0.11225679 -0.036564296 -0.17095047 -0.1292556 -389.4064 0 89600 -389.4064 -389.4064 -0.1448694 -0.13720125 -0.1623119 -0.13509503 -389.4064 0 89700 -389.4064 -389.4064 -0.0062287058 -0.0068827595 -0.0062859774 -0.0055173805 -389.4064 0 89800 -389.4064 -389.4064 -9.9760552e-06 -5.4703247e-05 2.048286e-05 4.2922208e-06 -389.4064 0 89900 -389.4064 -389.4064 2.5852247e-06 1.5119019e-05 -6.1233218e-06 -1.2400235e-06 -389.4064 0 90000 -389.4064 -389.4064 -2.4552919e-09 6.3783054e-08 -8.487643e-08 1.37275e-08 -389.4064 0 90100 -389.4064 -389.4064 9.5451322e-08 9.4224457e-08 1.0079942e-07 9.1330089e-08 -389.4064 0 90200 -389.4064 -389.4064 -3.6726269e-09 -5.2555086e-09 1.2688861e-08 -1.8451233e-08 -389.4064 0 90300 -389.4064 -389.4064 -4.0202087e-09 -4.8469072e-09 -1.5058095e-09 -5.7079094e-09 -389.4064 0 90301 -389.4064 -389.4064 8.2833948e-09 8.0420595e-09 1.0731686e-08 6.0764391e-09 -389.4064 0 Loop time of 0.608186 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406397146 -389.406400688 -389.406400688 Force two-norm initial, final = 0.0458381 2.09204e-11 Force max component initial, final = 0.0441817 1.27501e-11 Final line search alpha, max atom move = 1 1.27501e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5239 | 0.5239 | 0.5239 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 3.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.14 Other | | 0.06369 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90301 -389.40932 -389.40932 16.245045 37.259099 2.0430333 9.4330013 -389.40932 0 90400 -389.40932 -389.40932 -0.14879535 -0.10782369 -0.24220509 -0.096357279 -389.40932 0 90500 -389.40932 -389.40932 0.0012196897 -0.00017674369 0.0028650768 0.00097073606 -389.40932 0 90600 -389.40932 -389.40932 0.00012513271 7.9493961e-05 0.00013565956 0.00016024461 -389.40932 0 90700 -389.40932 -389.40932 5.0637388e-05 5.0418454e-05 5.5777412e-05 4.5716297e-05 -389.40932 0 90800 -389.40932 -389.40932 7.4260696e-06 6.3933175e-06 7.8169123e-06 8.0679791e-06 -389.40932 0 90900 -389.40932 -389.40932 2.986169e-06 6.1502725e-06 1.1708109e-06 1.6374237e-06 -389.40932 0 90914 -389.40932 -389.40932 1.5806931e-05 2.4909991e-05 1.5783484e-05 6.727319e-06 -389.40932 0 Loop time of 0.396378 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 = -389.409315188 -389.409318821 -389.409318821 Force two-norm initial, final = 0.0458994 3.67793e-08 Force max component initial, final = 0.0442662 2.95939e-08 Final line search alpha, max atom move = 1 2.95939e-08 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33929 | 0.33929 | 0.33929 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01292 | 0.01292 | 0.01292 | 0.0 | 3.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.16 Other | | 0.04341 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90914 -389.41224 -389.41224 15.95372 37.317918 0.80282106 9.7404201 -389.41224 0 91000 -389.41225 -389.41225 -0.0044719706 0.054461579 0.0069865661 -0.074864057 -389.41225 0 91100 -389.41225 -389.41225 0.00099362587 0.0040190608 -0.0070665991 0.0060284159 -389.41225 0 91200 -389.41225 -389.41225 -7.4557233e-06 -6.5447048e-05 -8.4273347e-06 5.1507213e-05 -389.41225 0 91253 -389.41225 -389.41225 -1.530489e-05 -8.8381009e-06 -3.4411086e-05 -2.6654836e-06 -389.41225 0 Loop time of 0.199651 on 1 procs for 339 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412242341 -389.412246084 -389.412246084 Force two-norm initial, final = 0.0460063 9.78413e-08 Force max component initial, final = 0.0443368 4.08845e-08 Final line search alpha, max atom move = 1 4.08845e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17203 | 0.17203 | 0.17203 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064061 | 0.0064061 | 0.0064061 | 0.0 | 3.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.17 Other | | 0.02083 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91253 -389.41518 -389.41518 15.900845 37.401002 -0.25424792 10.555781 -389.41518 0 91300 -389.41518 -389.41518 -0.2869436 -0.33154329 -0.30296569 -0.22632181 -389.41518 0 91400 -389.41518 -389.41518 0.012476572 0.017319617 0.0092340952 0.010876004 -389.41518 0 91426 -389.41518 -389.41518 6.5489795e-05 0.00033216138 0.00083123978 -0.00096693178 -389.41518 0 Loop time of 0.0986381 on 1 procs for 173 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 = -389.415179738 -389.41518375 -389.41518375 Force two-norm initial, final = 0.0463571 7.19051e-06 Force max component initial, final = 0.0444362 1.69374e-06 Final line search alpha, max atom move = 1 1.69374e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085176 | 0.085176 | 0.085176 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 3.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.15 Other | | 0.01014 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91426 -389.41813 -389.41813 15.513882 36.893058 -1.324253 10.97284 -389.41813 0 91500 -389.41813 -389.41813 -0.0062857573 -0.010429807 0.0074747694 -0.015902234 -389.41813 0 91600 -389.41813 -389.41813 -0.0044525368 -0.0039508493 -0.0043050908 -0.0051016704 -389.41813 0 91700 -389.41813 -389.41813 -0.00019470902 -0.00012319529 -0.00035086244 -0.00011006933 -389.41813 0 91800 -389.41813 -389.41813 -7.3212573e-06 -1.3717531e-05 -2.2203897e-05 1.3957656e-05 -389.41813 0 91857 -389.41813 -389.41813 6.9702511e-10 2.3303765e-06 -3.9360009e-06 1.6077155e-06 -389.41813 0 Loop time of 0.260083 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418128985 -389.418133114 -389.418133114 Force two-norm initial, final = 0.0459484 5.81212e-09 Force max component initial, final = 0.0438334 4.67661e-09 Final line search alpha, max atom move = 1 4.67661e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22369 | 0.22369 | 0.22369 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084569 | 0.0084569 | 0.0084569 | 0.0 | 3.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.15 Other | | 0.02748 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91857 -389.42108 -389.42108 14.160507 34.588544 -2.3564097 10.249388 -389.42108 0 91900 -389.42108 -389.42108 -0.0063487768 -0.011873261 -0.1224674 0.11529433 -389.42108 0 92000 -389.42108 -389.42108 0.0078379602 0.0035520506 -0.017466737 0.037428567 -389.42108 0 92100 -389.42108 -389.42108 0.00058233591 -0.0008782363 0.00060292154 0.0020223225 -389.42108 0 92197 -389.42108 -389.42108 -1.3309423e-05 6.4235072e-05 2.1018887e-05 -0.00012518223 -389.42108 0 Loop time of 0.206175 on 1 procs for 340 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 = -389.421080874 -389.421084755 -389.421084755 Force two-norm initial, final = 0.043147 1.70484e-07 Force max component initial, final = 0.041096 1.48737e-07 Final line search alpha, max atom move = 1 1.48737e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17737 | 0.17737 | 0.17737 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066447 | 0.0066447 | 0.0066447 | 0.0 | 3.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.15 Other | | 0.0218 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92197 -389.42402 -389.42402 12.705754 31.955923 -3.3000371 9.4613769 -389.42402 0 92200 -389.42402 -389.42402 2.0585312 1.9314788 2.3246913 1.9194234 -389.42402 0 92300 -389.42402 -389.42402 -0.14710012 -0.13135379 -0.10523659 -0.20470997 -389.42402 0 92400 -389.42402 -389.42402 -0.018782141 -0.030547891 -0.036155204 0.010356672 -389.42402 0 92500 -389.42402 -389.42402 -0.00048907014 -0.0016734631 -0.0017038812 0.0019101338 -389.42402 0 92574 -389.42402 -389.42402 0.00010245837 -2.9936021e-06 0.00033686741 -2.6498698e-05 -389.42402 0 Loop time of 0.230421 on 1 procs for 377 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 = -389.424018809 -389.424022454 -389.424022454 Force two-norm initial, final = 0.0399962 7.8525e-07 Force max component initial, final = 0.0379686 4.00263e-07 Final line search alpha, max atom move = 1 4.00263e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1981 | 0.1981 | 0.1981 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075135 | 0.0075135 | 0.0075135 | 0.0 | 3.26 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.14 Other | | 0.02443 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92574 -389.42693 -389.42693 11.455427 29.425341 -4.1401199 9.0810602 -389.42693 0 92600 -389.42693 -389.42693 1.8345104 1.5171535 2.2554084 1.7309694 -389.42693 0 92700 -389.42693 -389.42693 0.066000766 0.031648704 0.072166312 0.094187282 -389.42693 0 92800 -389.42693 -389.42693 0.069268519 0.046155073 0.078075128 0.083575357 -389.42693 0 92900 -389.42693 -389.42693 0.019104025 0.044479304 0.028182899 -0.015350129 -389.42693 0 93000 -389.42693 -389.42693 -0.010568158 -0.014668522 -0.0093948038 -0.0076411487 -389.42693 0 93100 -389.42693 -389.42693 -3.5507041e-05 -0.0001518445 -1.4677899e-05 6.0001278e-05 -389.42693 0 93200 -389.42693 -389.42693 6.4742327e-07 -1.2538466e-05 7.6807414e-06 6.7999945e-06 -389.42693 0 93300 -389.42693 -389.42693 4.1609174e-09 -1.4716173e-08 4.9567351e-09 2.224219e-08 -389.42693 0 93400 -389.42693 -389.42693 1.3317382e-09 2.9726041e-09 2.1649625e-09 -1.1423521e-09 -389.42693 0 93500 -389.42693 -389.42693 2.0963143e-08 1.8503666e-08 1.8538853e-08 2.5846908e-08 -389.42693 0 93509 -389.42693 -389.42693 -3.3765399e-08 -4.0610332e-08 -2.8228818e-08 -3.2457047e-08 -389.42693 0 Loop time of 0.543852 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426926628 -389.426930133 -389.426930133 Force two-norm initial, final = 0.0371435 7.11054e-11 Force max component initial, final = 0.0349623 4.82509e-11 Final line search alpha, max atom move = 1 4.82509e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.21 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.14 Other | | 0.05631 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93509 -389.42979 -389.42979 10.446917 27.079071 -4.9011767 9.1628575 -389.42979 0 93600 -389.42979 -389.42979 -0.0018675229 0.15376978 -0.21123652 0.051864167 -389.42979 0 93700 -389.42979 -389.42979 0.022331043 0.015028125 0.027150104 0.024814899 -389.42979 0 93734 -389.42979 -389.42979 -0.0057097152 0.0075383352 -0.033693241 0.0090257604 -389.42979 0 Loop time of 0.153089 on 1 procs for 225 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429787315 -389.429790792 -389.429790792 Force two-norm initial, final = 0.0347156 4.28263e-05 Force max component initial, final = 0.0321749 4.00349e-05 Final line search alpha, max atom move = 1 4.00349e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1356 | 0.1356 | 0.1356 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041158 | 0.0041158 | 0.0041158 | 0.0 | 2.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.12 Other | | 0.01316 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93734 -389.43258 -389.43258 9.796148 25.073833 -5.6117779 9.9263886 -389.43258 0 93800 -389.43258 -389.43258 0.059910969 0.088508034 0.043421142 0.047803732 -389.43258 0 93900 -389.43258 -389.43258 -0.059828604 -0.11133034 -0.09252882 0.024373347 -389.43258 0 94000 -389.43258 -389.43258 0.019097519 0.014746765 0.035702897 0.0068428931 -389.43258 0 94100 -389.43258 -389.43258 0.081511163 0.07465733 0.082486328 0.087389831 -389.43258 0 94200 -389.43258 -389.43258 -0.00021789664 -0.00026772924 -0.00018996978 -0.00019599091 -389.43258 0 94258 -389.43258 -389.43258 -6.0466868e-05 -8.6170673e-05 -4.2567008e-05 -5.2662922e-05 -389.43258 0 Loop time of 0.325498 on 1 procs for 524 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 = -389.432580864 -389.432584463 -389.432584463 Force two-norm initial, final = 0.0330119 1.44245e-07 Force max component initial, final = 0.0297926 1.02386e-07 Final line search alpha, max atom move = 1 1.02386e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27872 | 0.27872 | 0.27872 | 0.0 | 85.63 Neigh | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.17 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 3.26 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.15 Other | | 0.03504 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94258 -389.43529 -389.43529 9.277655 23.084557 -6.0887081 10.837116 -389.43529 0 94300 -389.43529 -389.43529 0.65348871 0.82723952 1.0350045 0.098222068 -389.43529 0 94400 -389.43529 -389.43529 0.30454427 0.3670787 0.3455986 0.20095552 -389.43529 0 94500 -389.43529 -389.43529 0.017703587 0.0048759612 0.0055114702 0.04272333 -389.43529 0 94600 -389.43529 -389.43529 0.027134588 0.030559084 0.033618175 0.017226505 -389.43529 0 94700 -389.43529 -389.43529 -2.2919876e-06 0.00028326192 0.00018597728 -0.00047611516 -389.43529 0 94800 -389.43529 -389.43529 -6.2638175e-05 -4.5302766e-05 5.5541811e-06 -0.00014816594 -389.43529 0 94900 -389.43529 -389.43529 -1.3746866e-06 1.1584388e-06 1.3668436e-05 -1.8950935e-05 -389.43529 0 95000 -389.43529 -389.43529 -1.4321289e-07 -2.9042085e-07 1.5323295e-07 -2.9245078e-07 -389.43529 0 95015 -389.43529 -389.43529 1.4409825e-07 1.5876097e-07 1.5233897e-07 1.211948e-07 -389.43529 0 Loop time of 0.44387 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435286813 -389.435290588 -389.435290588 Force two-norm initial, final = 0.0314698 5.25113e-10 Force max component initial, final = 0.0274292 1.88638e-10 Final line search alpha, max atom move = 1 1.88638e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38174 | 0.38174 | 0.38174 | 0.0 | 86.00 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.18 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.23 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.15 Other | | 0.04617 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95015 -389.43789 -389.43789 8.9162594 21.152262 -6.4350235 12.03154 -389.43789 0 95100 -389.43789 -389.43789 0.27639949 0.22491695 0.22814939 0.37613214 -389.43789 0 95200 -389.43789 -389.43789 0.31363718 0.28789455 0.41187319 0.2411438 -389.43789 0 95300 -389.43789 -389.43789 0.22198303 0.21376708 0.31642406 0.13575797 -389.43789 0 95400 -389.43789 -389.43789 -0.047379313 -0.084235668 -0.13448825 0.076585977 -389.43789 0 95500 -389.43789 -389.43789 0.0026159035 0.0042606906 0.0022735263 0.0013134937 -389.43789 0 95587 -389.43789 -389.43789 -6.8324067e-06 1.7324425e-05 -1.4152027e-05 -2.3669617e-05 -389.43789 0 Loop time of 0.343965 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437885918 -389.437889928 -389.437889928 Force two-norm initial, final = 0.0302588 3.96649e-08 Force max component initial, final = 0.0251335 2.81248e-08 Final line search alpha, max atom move = 1 2.81248e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29609 | 0.29609 | 0.29609 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 3.22 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.14 Other | | 0.03623 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95587 -389.44036 -389.44036 8.6112229 19.182754 -6.6974085 13.348324 -389.44036 0 95600 -389.44036 -389.44036 -3.4956305 -4.3865913 -2.0211053 -4.079195 -389.44036 0 95700 -389.44036 -389.44036 -0.23871005 -0.50758679 -0.30472902 0.096185661 -389.44036 0 95800 -389.44036 -389.44036 -0.089417918 -0.044640412 -0.047525938 -0.17608741 -389.44036 0 95900 -389.44036 -389.44036 -0.0095119975 -0.010055087 -0.011664026 -0.0068168798 -389.44036 0 96000 -389.44036 -389.44036 9.149128e-05 0.003207348 -0.0064583656 0.0035254914 -389.44036 0 96100 -389.44036 -389.44036 0.00019734722 0.00020617436 0.00020226482 0.0001836025 -389.44036 0 96200 -389.44036 -389.44036 3.6557942e-07 2.6440764e-07 7.237727e-07 1.0855793e-07 -389.44036 0 96250 -389.44036 -389.44036 1.4410191e-08 -1.5150326e-07 2.728546e-07 -7.8120772e-08 -389.44036 0 Loop time of 0.403841 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440359621 -389.440363934 -389.440363934 Force two-norm initial, final = 0.0292716 6.36048e-10 Force max component initial, final = 0.0227936 3.24225e-10 Final line search alpha, max atom move = 1 3.24225e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34612 | 0.34612 | 0.34612 | 0.0 | 85.71 Neigh | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.21 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 3.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.14 Other | | 0.04274 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96250 -389.44269 -389.44269 8.34052 17.166255 -6.8840099 14.739314 -389.44269 0 96300 -389.44269 -389.44269 1.5875508 0.24487637 1.592556 2.9252199 -389.44269 0 96400 -389.44269 -389.44269 0.41462633 0.63749639 0.59251452 0.013868066 -389.44269 0 96500 -389.44269 -389.44269 0.25463498 -0.023558928 0.36846058 0.4190033 -389.44269 0 96600 -389.44269 -389.44269 0.051737639 0.032332412 0.070847036 0.052033468 -389.44269 0 96700 -389.44269 -389.44269 0.0092777785 0.011455569 0.0078366701 0.008541096 -389.44269 0 96800 -389.44269 -389.44269 -0.0018928096 -0.00179449 -0.0035592344 -0.00032470449 -389.44269 0 96900 -389.44269 -389.44269 -1.9387941e-07 -6.1003419e-06 2.9680792e-05 -2.4162089e-05 -389.44269 0 97000 -389.44269 -389.44269 1.3064375e-07 -9.6220474e-07 3.8754868e-06 -2.5213508e-06 -389.44269 0 97100 -389.44269 -389.44269 2.0089961e-07 2.0602563e-07 2.5274947e-07 1.4392375e-07 -389.44269 0 97200 -389.44269 -389.44269 -1.5466687e-08 -1.4109184e-08 -1.9724069e-08 -1.2566808e-08 -389.44269 0 97280 -389.44269 -389.44269 -2.0360804e-09 -1.8288139e-09 -3.1410509e-09 -1.1383765e-09 -389.44269 0 Loop time of 0.673862 on 1 procs for 1030 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 = -389.442689966 -389.44269466 -389.44269466 Force two-norm initial, final = 0.0285231 7.25711e-12 Force max component initial, final = 0.0203977 3.73246e-12 Final line search alpha, max atom move = 1 3.73246e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57159 | 0.57159 | 0.57159 | 0.0 | 84.82 Neigh | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.20 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.35 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.15 Other | | 0.0772 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97280 -389.44486 -389.44486 8.1312395 15.113839 -6.983798 16.263677 -389.44486 0 97300 -389.44486 -389.44486 -0.13966302 -0.33215145 -0.34356072 0.25672311 -389.44486 0 97400 -389.44486 -389.44486 -0.2697717 -0.19407811 -0.24444912 -0.37078785 -389.44486 0 97500 -389.44486 -389.44486 -0.26197972 -0.25142294 -0.24101511 -0.29350111 -389.44486 0 97600 -389.44486 -389.44486 -0.090179659 -0.12423707 -0.074584289 -0.071717618 -389.44486 0 97700 -389.44486 -389.44486 0.010433303 0.017931481 0.010792146 0.0025762836 -389.44486 0 97800 -389.44486 -389.44486 9.1051407e-06 9.6455108e-06 2.8136266e-05 -1.0466355e-05 -389.44486 0 97900 -389.44486 -389.44486 -3.7235963e-06 -1.0767171e-06 -6.3932549e-06 -3.7008169e-06 -389.44486 0 98000 -389.44486 -389.44486 -1.1281107e-07 -1.3226968e-07 -1.067116e-07 -9.9451922e-08 -389.44486 0 98100 -389.44486 -389.44486 4.9556285e-08 4.6630101e-08 5.7635126e-08 4.4403629e-08 -389.44486 0 98116 -389.44486 -389.44486 7.2764603e-09 1.0426854e-08 6.4299079e-09 4.9726189e-09 -389.44486 0 Loop time of 0.497642 on 1 procs for 836 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 = -389.444859664 -389.444864828 -389.444864828 Force two-norm initial, final = 0.0281122 3.28843e-11 Force max component initial, final = 0.0193255 1.23898e-11 Final line search alpha, max atom move = 1 1.23898e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42687 | 0.42687 | 0.42687 | 0.0 | 85.78 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.44 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 3.26 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05157 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98116 -389.44685 -389.44685 7.970946 12.990399 -6.9968761 17.919315 -389.44685 0 98200 -389.44686 -389.44686 -0.24091515 -0.25095373 -0.14767375 -0.32411798 -389.44686 0 98300 -389.44686 -389.44686 -0.029270549 -0.06997189 -0.00030841269 -0.017531344 -389.44686 0 98400 -389.44686 -389.44686 -0.011463478 -0.0013991826 -0.058249491 0.025258239 -389.44686 0 98500 -389.44686 -389.44686 0.049895966 0.053334689 0.004870214 0.091482994 -389.44686 0 98600 -389.44686 -389.44686 -0.0006587153 0.00025963188 -0.00086290754 -0.0013728702 -389.44686 0 98618 -389.44686 -389.44686 -8.6790687e-05 0.00011807236 -0.0001450012 -0.00023344322 -389.44686 0 Loop time of 0.309795 on 1 procs for 502 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 = -389.446852109 -389.446857848 -389.446857848 Force two-norm initial, final = 0.0280699 5.2399e-07 Force max component initial, final = 0.0212931 2.77393e-07 Final line search alpha, max atom move = 1 2.77393e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26431 | 0.26431 | 0.26431 | 0.0 | 85.32 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.39 Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 3.31 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.14 Other | | 0.03351 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98618 -389.44865 -389.44865 8.213297 11.540026 -6.8349945 19.93486 -389.44865 0 98700 -389.44866 -389.44866 -0.023122391 -0.67921314 0.22674758 0.38309839 -389.44866 0 98800 -389.44866 -389.44866 -0.0053226083 -0.0046559455 -0.0112307 -8.1179538e-05 -389.44866 0 98900 -389.44866 -389.44866 -0.0012420823 -0.0014246692 -0.0012966021 -0.0010049756 -389.44866 0 99000 -389.44866 -389.44866 1.6259402e-08 -3.5640687e-07 2.9848378e-07 1.067013e-07 -389.44866 0 99024 -389.44866 -389.44866 2.057627e-05 2.5965799e-05 2.2694565e-05 1.3068446e-05 -389.44866 0 Loop time of 0.2479 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448650967 -389.448657492 -389.448657492 Force two-norm initial, final = 0.0290538 4.40738e-08 Force max component initial, final = 0.0236885 3.08553e-08 Final line search alpha, max atom move = 1 3.08553e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21115 | 0.21115 | 0.21115 | 0.0 | 85.17 Neigh | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.48 Comm | 0.0082028 | 0.0082028 | 0.0082028 | 0.0 | 3.31 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.13 Other | | 0.02696 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99024 -389.45023 -389.45023 9.3839789 11.856002 -6.3659296 22.661865 -389.45023 0 99100 -389.45024 -389.45024 -0.11749423 -0.27714148 0.36490677 -0.44024799 -389.45024 0 99200 -389.45024 -389.45024 0.049510085 0.05790624 0.0046100093 0.086014006 -389.45024 0 99300 -389.45024 -389.45024 0.00014837157 0.00044550764 -0.0010432391 0.0010428461 -389.45024 0 99400 -389.45024 -389.45024 -8.4717134e-08 -2.1292827e-06 2.417374e-06 -5.422427e-07 -389.45024 0 99500 -389.45024 -389.45024 1.2141688e-07 7.8467385e-08 2.4811776e-07 3.7665483e-08 -389.45024 0 99578 -389.45024 -389.45024 4.1570305e-10 1.1910825e-08 1.7183999e-08 -2.7847715e-08 -389.45024 0 Loop time of 0.336221 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 = -389.450234062 -389.450241793 -389.450241793 Force two-norm initial, final = 0.0318133 4.7942e-11 Force max component initial, final = 0.0269294 3.30913e-11 Final line search alpha, max atom move = 1 3.30913e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2869 | 0.2869 | 0.2869 | 0.0 | 85.33 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.54 Comm | 0.01109 | 0.01109 | 0.01109 | 0.0 | 3.30 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.14 Other | | 0.03587 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99578 -389.4516 -389.4516 -1.09005 4.9604385 -8.0600518 -0.17053682 -389.4516 0 99600 -389.4516 -389.4516 -0.14960548 -0.26146261 -0.052410563 -0.13494326 -389.4516 0 99700 -389.4516 -389.4516 -0.026704848 -0.042570205 -0.073977615 0.036433276 -389.4516 0 99800 -389.4516 -389.4516 -5.9254305e-06 -6.6545077e-05 3.5560878e-05 1.3207907e-05 -389.4516 0 99900 -389.4516 -389.4516 0.00028642378 0.00036754167 0.00027579523 0.00021593444 -389.4516 0 99933 -389.4516 -389.4516 -1.8831779e-09 -6.7566243e-07 4.6461299e-07 2.0539991e-07 -389.4516 0 Loop time of 0.225548 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 = linesearch alpha is zero Energy initial, next-to-last, final = -389.451596369 -389.451596986 -389.451596986 Force two-norm initial, final = 0.0114833 3.74802e-09 Force max component initial, final = 0.00957806 8.02905e-10 Final line search alpha, max atom move = 0.5 4.01453e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19312 | 0.19312 | 0.19312 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074823 | 0.0074823 | 0.0074823 | 0.0 | 3.32 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.14 Other | | 0.02457 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99933 -389.45272 -389.45272 -0.79781685 5.0755475 -7.6714559 0.20245778 -389.45272 0 100000 -389.45272 -389.45272 -0.027516431 0.075944249 -0.073906544 -0.084586997 -389.45272 0 100100 -389.45272 -389.45272 0.0080083737 0.020606965 0.0023273533 0.0010908022 -389.45272 0 100200 -389.45272 -389.45272 -0.0010113075 -0.013471735 -0.0058690931 0.016306906 -389.45272 0 100300 -389.45272 -389.45272 -0.00019216975 -0.0002922454 0.00056138905 -0.0008456529 -389.45272 0 100400 -389.45272 -389.45272 1.50316e-06 -1.4298022e-05 4.3487731e-05 -2.468023e-05 -389.45272 0 100500 -389.45272 -389.45272 -1.4497201e-06 -1.3521891e-06 -1.4540855e-06 -1.5428857e-06 -389.45272 0 100600 -389.45272 -389.45272 -5.4330543e-08 -1.3767326e-07 -2.8949338e-08 3.6309704e-09 -389.45272 0 100629 -389.45272 -389.45272 3.7670645e-08 7.2173397e-08 3.0304771e-08 1.0533768e-08 -389.45272 0 Loop time of 0.434066 on 1 procs for 696 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 = -389.452718045 -389.452718663 -389.452718663 Force two-norm initial, final = 0.0111085 9.5243e-11 Force max component initial, final = 0.00911625 8.57657e-11 Final line search alpha, max atom move = 1 8.57657e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37194 | 0.37194 | 0.37194 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 3.26 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.14 Other | | 0.04724 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100629 -389.45364 -389.45364 -12.19646 -2.1432523 -9.4122219 -25.033905 -389.45364 0 100700 -389.45365 -389.45365 -1.3257595 -1.2378951 -0.63673948 -2.1026438 -389.45365 0 100800 -389.45365 -389.45365 -0.14867365 -0.089002981 0.16128707 -0.51830503 -389.45365 0 100900 -389.45365 -389.45365 0.0017853942 -0.013799196 -0.047955041 0.067110419 -389.45365 0 100966 -389.45365 -389.45365 -0.013405231 -0.03031654 0.0071159395 -0.017015091 -389.45365 0 Loop time of 0.20277 on 1 procs for 337 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 = -389.453636351 -389.453648294 -389.453648294 Force two-norm initial, final = 0.0321545 4.24818e-05 Force max component initial, final = 0.0297487 3.60239e-05 Final line search alpha, max atom move = 1 3.60239e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17148 | 0.17148 | 0.17148 | 0.0 | 84.57 Neigh | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 1.55 Comm | 0.0068195 | 0.0068195 | 0.0068195 | 0.0 | 3.36 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.03 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.14 Other | | 0.02097 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 100966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100966 -389.45434 -389.45434 -5.3572039 2.3341604 -7.7734804 -10.632292 -389.45434 0 101000 -389.45434 -389.45434 -2.8675867 -3.7013424 -3.9310414 -0.97037642 -389.45434 0 101100 -389.45434 -389.45434 -0.15962629 0.066668855 -0.81626202 0.2707143 -389.45434 0 101200 -389.45434 -389.45434 0.10687253 0.34489918 -0.017466303 -0.006815288 -389.45434 0 101300 -389.45434 -389.45434 -0.0073040157 0.11933687 -0.11005909 -0.031189835 -389.45434 0 101400 -389.45434 -389.45434 0.00093331113 0.0010369735 0.0012785565 0.00048440333 -389.45434 0 101500 -389.45434 -389.45434 1.3854957e-06 -1.5322709e-05 2.0650446e-05 -1.1712501e-06 -389.45434 0 101600 -389.45434 -389.45434 6.703903e-07 1.2132146e-05 -1.1285598e-05 1.1646231e-06 -389.45434 0 101700 -389.45434 -389.45434 -6.7762724e-08 -6.8577695e-08 -7.1296558e-08 -6.3413918e-08 -389.45434 0 101777 -389.45434 -389.45434 -3.3346244e-09 -4.2952441e-10 -1.5361545e-09 -8.0381943e-09 -389.45434 0 Loop time of 0.476051 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454337349 -389.454339363 -389.454339363 Force two-norm initial, final = 0.0160004 1.0527e-11 Force max component initial, final = 0.0126341 9.55173e-12 Final line search alpha, max atom move = 1 9.55173e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40865 | 0.40865 | 0.40865 | 0.0 | 85.84 Neigh | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.27 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.15 Other | | 0.05036 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14226 ave 14226 max 14226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14226 Ave neighs/atom = 122.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101777 -389.45475 -389.45475 -3.1725659 3.5677291 -6.8338827 -6.2515442 -389.45475 0 101800 -389.45475 -389.45475 -0.41997853 -0.16895417 -0.92104369 -0.16993772 -389.45475 0 101900 -389.45475 -389.45475 -0.11664824 -0.11762238 -0.11539589 -0.11692644 -389.45475 0 101973 -389.45475 -389.45475 -0.00042494984 0.0032123618 -0.0028528974 -0.0016343139 -389.45475 0 Loop time of 0.116352 on 1 procs for 196 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454753451 -389.454754177 -389.454754177 Force two-norm initial, final = 0.0118452 6.98043e-06 Force max component initial, final = 0.0081204 3.81702e-06 Final line search alpha, max atom move = 1 3.81702e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099403 | 0.099403 | 0.099403 | 0.0 | 85.43 Neigh | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.57 Comm | 0.0037954 | 0.0037954 | 0.0037954 | 0.0 | 3.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.14 Other | | 0.01229 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101973 -389.45486 -389.45486 -0.87196179 4.8215168 -5.8117525 -1.6256497 -389.45486 0 102000 -389.45486 -389.45486 -0.050456342 -0.48561701 -0.012854205 0.34710219 -389.45486 0 102100 -389.45486 -389.45486 -0.012289524 -0.052621743 0.053250536 -0.037497366 -389.45486 0 102200 -389.45486 -389.45486 0.0031553084 0.020628768 -0.023446399 0.012283556 -389.45486 0 102300 -389.45486 -389.45486 0.0016969477 0.005097371 -0.00032968602 0.00032315802 -389.45486 0 102400 -389.45486 -389.45486 3.7602617e-06 4.6788002e-05 -1.6630391e-05 -1.8876826e-05 -389.45486 0 102409 -389.45486 -389.45486 -0.00011740064 -3.9946661e-05 -0.00023732192 -7.4933349e-05 -389.45486 0 Loop time of 0.298615 on 1 procs for 436 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 = -389.454859711 -389.454859808 -389.454859808 Force two-norm initial, final = 0.00918351 3.12479e-07 Force max component initial, final = 0.00690577 2.81997e-07 Final line search alpha, max atom move = 1 2.81997e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25427 | 0.25427 | 0.25427 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099339 | 0.0099339 | 0.0099339 | 0.0 | 3.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.15 Other | | 0.03387 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, 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 -388.29546 -388.29546 2977.6156 13.311614 13.311614 8906.2235 -388.29546 0 100 -389.17817 -389.17817 -37.911046 -79.099356 -79.099357 44.465574 -389.17817 0 200 -389.2629 -389.2629 -390.91989 -312.83342 -312.73164 -547.1946 -389.2629 0 300 -389.27052 -389.27052 25.393419 -17.325317 94.067862 -0.56228761 -389.27052 0 400 -389.2718 -389.2718 -3.1070371 -15.292285 5.8129173 0.15825601 -389.2718 0 500 -389.27181 -389.27181 2.4512816 1.4482702 0.75014558 5.1554288 -389.27181 0 600 -389.27181 -389.27181 0.42082595 0.0095015446 0.85479474 0.39818155 -389.27181 0 700 -389.27181 -389.27181 0.39816288 0.86755783 -0.21932562 0.54625644 -389.27181 0 800 -389.27181 -389.27181 -0.01582374 -0.11730208 -0.1009563 0.17078717 -389.27181 0 900 -389.27181 -389.27181 -0.057467505 -0.035108764 -0.069849175 -0.067444578 -389.27181 0 1000 -389.27181 -389.27181 -0.0018472393 0.004196315 -0.00026771699 -0.0094703159 -389.27181 0 1100 -389.27181 -389.27181 0.00046950025 0.00054075215 0.00039929204 0.00046845657 -389.27181 0 1200 -389.27181 -389.27181 -8.57894e-08 2.748361e-07 -6.1695755e-07 8.4753251e-08 -389.27181 0 1258 -389.27181 -389.27181 2.8873939e-09 4.5896739e-09 5.2111721e-09 -1.1386644e-09 -389.27181 0 Loop time of 1.05964 on 1 procs for 1258 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 = -388.295456855 -389.27180949 -389.27180949 Force two-norm initial, final = 11.5079 1.43196e-11 Force max component initial, final = 10.5674 6.22308e-12 Final line search alpha, max atom move = 1 6.22308e-12 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77656 | 0.77656 | 0.77656 | 0.0 | 73.29 Neigh | 0.15221 | 0.15221 | 0.15221 | 0.0 | 14.36 Comm | 0.036323 | 0.036323 | 0.036323 | 0.0 | 3.43 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09434 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 384 Dangerous builds = 278 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 -389.01123 -389.01123 -1763.2791 -1470.5608 -1447.2158 -2372.0607 -389.01123 0 1300 -389.57075 -389.57075 470.49259 326.99552 748.69038 335.79186 -389.57075 0 1400 -389.635 -389.635 -16.617812 1.8233376 -50.230408 -1.4463648 -389.635 0 1500 -389.65722 -389.65722 -52.285683 -326.79445 181.88267 -11.945272 -389.65722 0 1600 -389.65795 -389.65795 11.867185 21.339402 2.6228436 11.639311 -389.65795 0 1700 -389.658 -389.658 -0.46785317 -0.67079327 0.69876463 -1.4315309 -389.658 0 1800 -389.65801 -389.65801 -0.028010931 0.28047225 -0.080901363 -0.28360368 -389.65801 0 1900 -389.65801 -389.65801 1.513231 2.0493038 1.2221839 1.2682053 -389.65801 0 2000 -389.65801 -389.65801 -0.10359399 0.51129771 -0.21119743 -0.61088225 -389.65801 0 2100 -389.65801 -389.65801 -0.027507969 -0.11875403 -0.010508861 0.046738986 -389.65801 0 2200 -389.65801 -389.65801 -0.064575978 -0.055243865 -0.039399208 -0.099084859 -389.65801 0 2300 -389.65801 -389.65801 -0.022459452 -0.035259768 -0.021622984 -0.010495605 -389.65801 0 2391 -389.65801 -389.65801 -0.026902403 -0.023398698 -0.054247825 -0.0030606846 -389.65801 0 Loop time of 0.688834 on 1 procs for 1133 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 = -389.011225391 -389.658011824 -389.658011824 Force two-norm initial, final = 3.87501 7.22751e-05 Force max component initial, final = 2.83129 6.43882e-05 Final line search alpha, max atom move = 1 6.43882e-05 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51328 | 0.51328 | 0.51328 | 0.0 | 74.51 Neigh | 0.076356 | 0.076356 | 0.076356 | 0.0 | 11.08 Comm | 0.028216 | 0.028216 | 0.028216 | 0.0 | 4.10 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07079 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 245 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -389.42805 -389.42805 -38.788032 -934.43361 -90.920196 908.98971 -389.42805 0 2400 -389.43159 -389.43159 63.854558 281.59653 -35.054504 -54.978346 -389.43159 0 2500 -389.43437 -389.43437 9.1423977 14.924967 15.013002 -2.5107761 -389.43437 0 2600 -389.43449 -389.43449 -0.12001343 -4.5518492 4.7736938 -0.58188491 -389.43449 0 2700 -389.4345 -389.4345 0.3080142 2.7331687 0.87300009 -2.6821262 -389.4345 0 2800 -389.4345 -389.4345 0.15506146 -0.10616882 0.2831342 0.28821901 -389.4345 0 2900 -389.4345 -389.4345 0.14718264 -0.055690651 0.36125484 0.13598372 -389.4345 0 3000 -389.4345 -389.4345 0.12862198 0.061922965 0.3516583 -0.027715324 -389.4345 0 3100 -389.4345 -389.4345 0.049214419 0.38010683 -0.4378134 0.20534983 -389.4345 0 3200 -389.4345 -389.4345 0.037953676 0.054100954 0.0062955621 0.053464511 -389.4345 0 3283 -389.4345 -389.4345 0.00011560968 -0.00090965587 0.0019822905 -0.00072580559 -389.4345 0 Loop time of 0.574424 on 1 procs for 892 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428049688 -389.434501752 -389.434501752 Force two-norm initial, final = 1.55696 3.1698e-06 Force max component initial, final = 1.10923 2.35405e-06 Final line search alpha, max atom move = 1 2.35405e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46579 | 0.46579 | 0.46579 | 0.0 | 81.09 Neigh | 0.029158 | 0.029158 | 0.029158 | 0.0 | 5.08 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 3.51 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.13 Other | | 0.05839 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3283 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 3283 -389.43439 -389.43439 1.1000798 -6.1280648 3.1728022 6.2555019 -389.43439 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 3283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3283 -389.43439 -389.43439 1.1000798 -6.1280648 3.1728022 6.2555019 -389.43439 0 3300 -389.43439 -389.43439 1.8561657 1.388101 1.9178599 2.262536 -389.43439 0 3400 -389.43439 -389.43439 -0.0043214306 -0.004341773 -0.0055159443 -0.0031065744 -389.43439 0 3500 -389.43439 -389.43439 0.0056903808 0.010352012 0.0088063218 -0.0020871915 -389.43439 0 3600 -389.43439 -389.43439 -0.00018096376 -0.0018489587 0.00019232817 0.0011137393 -389.43439 0 3617 -389.43439 -389.43439 0.0040354882 0.0058260032 0.0040043469 0.0022761145 -389.43439 0 Loop time of 0.211487 on 1 procs for 334 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434393702 -389.434394049 -389.434394049 Force two-norm initial, final = 0.0110867 8.99209e-06 Force max component initial, final = 0.00742719 6.91733e-06 Final line search alpha, max atom move = 1 6.91733e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18081 | 0.18081 | 0.18081 | 0.0 | 85.49 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.33 Comm | 0.0069067 | 0.0069067 | 0.0069067 | 0.0 | 3.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.15 Other | | 0.0227 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3617 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 3617 -389.43434 -389.43434 1.9231122 -4.5806851 3.5171784 6.8328434 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 3617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3617 -389.43434 -389.43434 1.9231122 -4.5806851 3.5171784 6.8328434 -389.43434 0 3700 -389.43434 -389.43434 -0.092543544 -0.033279698 -0.0075070295 -0.2368439 -389.43434 0 3800 -389.43434 -389.43434 -0.25775932 -0.3009553 -0.27036773 -0.20195493 -389.43434 0 3900 -389.43434 -389.43434 0.00084891729 0.0062098232 -0.0003376968 -0.0033253745 -389.43434 0 4000 -389.43434 -389.43434 1.0761161e-06 -2.5315617e-07 -1.3259786e-07 3.6141022e-06 -389.43434 0 4025 -389.43434 -389.43434 5.490232e-05 6.3054976e-05 4.9257317e-05 5.2394667e-05 -389.43434 0 Loop time of 0.267973 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434339191 -389.434339595 -389.434339595 Force two-norm initial, final = 0.0106603 1.18569e-07 Force max component initial, final = 0.0081127 7.48667e-08 Final line search alpha, max atom move = 1 7.48667e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22835 | 0.22835 | 0.22835 | 0.0 | 85.21 Neigh | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.33 Comm | 0.0089061 | 0.0089061 | 0.0089061 | 0.0 | 3.32 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.14 Other | | 0.02938 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4025 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 4025 -389.43433 -389.43433 2.7325576 -3.0734083 3.8578596 7.4132215 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 4025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4025 -389.43433 -389.43433 2.7325576 -3.0734083 3.8578596 7.4132215 -389.43433 0 4100 -389.43434 -389.43434 -0.013202637 0.097178751 0.0019575132 -0.13874417 -389.43434 0 4200 -389.43434 -389.43434 0.0088121459 0.0083880189 0.010180003 0.0078684161 -389.43434 0 4300 -389.43434 -389.43434 -4.849263e-06 3.1328717e-05 -6.9171429e-06 -3.8959363e-05 -389.43434 0 4380 -389.43434 -389.43434 1.3068701e-09 3.4378309e-09 -4.4041689e-08 4.4524468e-08 -389.43434 0 Loop time of 0.211329 on 1 procs for 355 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.434334567 -389.434335043 -389.434335043 Force two-norm initial, final = 0.010622 6.92762e-10 Force max component initial, final = 0.00880183 1.45258e-10 Final line search alpha, max atom move = 0.5 7.2629e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18107 | 0.18107 | 0.18107 | 0.0 | 85.68 Neigh | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.28 Comm | 0.0070534 | 0.0070534 | 0.0070534 | 0.0 | 3.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.14 Other | | 0.02227 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4380 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 4380 -389.43438 -389.43438 3.4928217 -1.6252601 4.141202 7.9625232 -389.43438 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 4380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4380 -389.43438 -389.43438 3.4928217 -1.6252601 4.141202 7.9625232 -389.43438 0 4400 -389.43438 -389.43438 0.21488177 0.38796135 -0.14104343 0.39772738 -389.43438 0 4500 -389.43438 -389.43438 0.081564688 0.11266876 0.076707195 0.055318111 -389.43438 0 4600 -389.43438 -389.43438 -8.4579312e-05 9.7550162e-06 -0.00011276334 -0.00015072961 -389.43438 0 4661 -389.43438 -389.43438 -0.00018268914 -0.00014731712 -0.00031473765 -8.6012641e-05 -389.43438 0 Loop time of 0.16646 on 1 procs for 281 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 = -389.434376639 -389.434377196 -389.434377196 Force two-norm initial, final = 0.0108917 4.25884e-07 Force max component initial, final = 0.00945408 3.73698e-07 Final line search alpha, max atom move = 1 3.73698e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14246 | 0.14246 | 0.14246 | 0.0 | 85.58 Neigh | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.50 Comm | 0.0054851 | 0.0054851 | 0.0054851 | 0.0 | 3.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.14 Other | | 0.01737 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4661 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 4661 -389.43435 -389.43435 -1.8406117 0.64552625 -2.1133251 -4.0540364 -389.43435 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 4661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4661 -389.43435 -389.43435 -1.8406117 0.64552625 -2.1133251 -4.0540364 -389.43435 0 4700 -389.43435 -389.43435 0.098439575 0.12390073 -0.091417658 0.26283565 -389.43435 0 4800 -389.43435 -389.43435 0.034058852 0.05542295 -0.0079165943 0.054670201 -389.43435 0 4900 -389.43435 -389.43435 0.0072992277 0.015474638 0.0061304767 0.00029256854 -389.43435 0 4972 -389.43435 -389.43435 0.0013631036 0.0029730261 0.00082711351 0.00028917118 -389.43435 0 Loop time of 0.195915 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434350324 -389.434350469 -389.434350469 Force two-norm initial, final = 0.00551498 3.69033e-06 Force max component initial, final = 0.00481349 3.52995e-06 Final line search alpha, max atom move = 1 3.52995e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16783 | 0.16783 | 0.16783 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064852 | 0.0064852 | 0.0064852 | 0.0 | 3.31 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.17 Other | | 0.02121 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4972 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 4972 -389.43433 -389.43433 -1.6385954 1.0153204 -2.0265392 -3.9045675 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 4972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4972 -389.43433 -389.43433 -1.6385954 1.0153204 -2.0265392 -3.9045675 -389.43433 0 5000 -389.43434 -389.43434 -0.56840785 0.20661039 -1.6097107 -0.30212326 -389.43434 0 5100 -389.43434 -389.43434 -0.0035716035 -0.0048673522 -0.0080978414 0.0022503831 -389.43434 0 5200 -389.43434 -389.43434 -0.0010390765 -0.00084199348 -0.0018463533 -0.0004288826 -389.43434 0 5300 -389.43434 -389.43434 -4.438695e-05 -3.8566847e-05 -6.054651e-05 -3.4047493e-05 -389.43434 0 5400 -389.43434 -389.43434 -3.4076588e-08 7.5678548e-07 -9.336535e-07 7.4638259e-08 -389.43434 0 5496 -389.43434 -389.43434 -1.7311194e-08 -1.593105e-08 -1.3073916e-08 -2.2928616e-08 -389.43434 0 Loop time of 0.317937 on 1 procs for 524 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 = -389.434334909 -389.434335043 -389.434335043 Force two-norm initial, final = 0.00539009 4.60051e-11 Force max component initial, final = 0.004636 2.72238e-11 Final line search alpha, max atom move = 1 2.72238e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27302 | 0.27302 | 0.27302 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 3.33 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.14 Other | | 0.03381 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5496 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 5496 -389.43433 -389.43433 -1.4615907 1.3644368 -1.9715371 -3.7776716 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 5496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5496 -389.43433 -389.43433 -1.4615907 1.3644368 -1.9715371 -3.7776716 -389.43433 0 5500 -389.43433 -389.43433 -1.1223933 -2.3153217 -0.70734624 -0.3445119 -389.43433 0 5600 -389.43433 -389.43433 -0.25624288 -0.43723894 -0.23536437 -0.096125333 -389.43433 0 5700 -389.43433 -389.43433 -0.002442788 -0.0064369953 -0.0004370799 -0.00045428865 -389.43433 0 5800 -389.43433 -389.43433 -0.01005634 -0.0016000006 -0.019491883 -0.0090771368 -389.43433 0 5900 -389.43433 -389.43433 -0.0002255319 -0.00091426564 0.00042628938 -0.00018861944 -389.43433 0 5951 -389.43433 -389.43433 3.0591771e-06 1.2578997e-06 3.1152363e-06 4.8043953e-06 -389.43433 0 Loop time of 0.273335 on 1 procs for 455 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 = -389.434331163 -389.434331287 -389.434331287 Force two-norm initial, final = 0.00533912 1.31286e-08 Force max component initial, final = 0.00448532 5.70438e-09 Final line search alpha, max atom move = 1 5.70438e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23473 | 0.23473 | 0.23473 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090375 | 0.0090375 | 0.0090375 | 0.0 | 3.31 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.15 Other | | 0.02909 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5951 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 5951 -389.43434 -389.43434 -1.2596418 1.7375603 -1.8853915 -3.6310941 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 5951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5951 -389.43434 -389.43434 -1.2596418 1.7375603 -1.8853915 -3.6310941 -389.43434 0 6000 -389.43434 -389.43434 -0.075166802 -0.098027908 -0.045059728 -0.082412769 -389.43434 0 6100 -389.43434 -389.43434 -0.0034973361 -0.025333806 0.0098751642 0.0049666336 -389.43434 0 6116 -389.43434 -389.43434 -0.025721186 -0.012556855 -0.030828766 -0.033777935 -389.43434 0 Loop time of 0.095207 on 1 procs for 165 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 = -389.43433948 -389.434339595 -389.434339595 Force two-norm initial, final = 0.00530121 5.76921e-05 Force max component initial, final = 0.00431127 4.01053e-05 Final line search alpha, max atom move = 1 4.01053e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081979 | 0.081979 | 0.081979 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031214 | 0.0031214 | 0.0031214 | 0.0 | 3.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.15 Other | | 0.009931 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6116 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 6116 -389.43433 -389.43433 0.58019909 -0.92475872 0.90122015 1.7641358 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 6116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6116 -389.43433 -389.43433 0.58019909 -0.92475872 0.90122015 1.7641358 -389.43433 0 6151 -389.43433 -389.43433 0.00084819425 0.0013822471 0.0082045556 -0.0070422199 -389.43433 0 Loop time of 0.0192959 on 1 procs for 35 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43433388 -389.434333906 -389.434333906 Force two-norm initial, final = 0.00260711 4.05152e-05 Force max component initial, final = 0.00209459 9.74141e-06 Final line search alpha, max atom move = 1 9.74141e-06 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016719 | 0.016719 | 0.016719 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001928 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6151 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 6151 -389.43433 -389.43433 0.65745268 -0.81684081 0.96181466 1.8273842 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 6151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6151 -389.43433 -389.43433 0.65745268 -0.81684081 0.96181466 1.8273842 -389.43433 0 6200 -389.43433 -389.43433 0.0023185878 -0.0018284067 0.0028635175 0.0059206526 -389.43433 0 6300 -389.43433 -389.43433 0.00046806714 0.00071900864 0.00014998462 0.00053520815 -389.43433 0 6400 -389.43433 -389.43433 0.00023550546 0.00014802162 0.00026423031 0.00029426445 -389.43433 0 6500 -389.43433 -389.43433 3.0040603e-08 5.5467597e-07 2.6325988e-07 -7.2781404e-07 -389.43433 0 6591 -389.43433 -389.43433 -1.1208246e-08 -9.5607096e-09 -7.907572e-09 -1.6156455e-08 -389.43433 0 Loop time of 0.251451 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331253 -389.434331287 -389.434331287 Force two-norm initial, final = 0.00264853 6.17499e-11 Force max component initial, final = 0.00216968 1.91828e-11 Final line search alpha, max atom move = 1 1.91828e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21679 | 0.21679 | 0.21679 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082974 | 0.0082974 | 0.0082974 | 0.0 | 3.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.15 Other | | 0.02591 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6591 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 6591 -389.43433 -389.43433 0.70704719 -0.72496976 0.97512049 1.8709909 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 6591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6591 -389.43433 -389.43433 0.70704719 -0.72496976 0.97512049 1.8709909 -389.43433 0 6600 -389.43433 -389.43433 0.059208462 0.076960237 -0.0097280981 0.11039325 -389.43433 0 6700 -389.43433 -389.43433 0.0082365439 -0.001806479 0.010774691 0.01574142 -389.43433 0 6800 -389.43433 -389.43433 3.4998964e-05 3.3353552e-05 3.5752342e-05 3.5890999e-05 -389.43433 0 6900 -389.43433 -389.43433 3.2279477e-06 3.9675425e-06 2.104094e-06 3.6122067e-06 -389.43433 0 7000 -389.43433 -389.43433 -5.300706e-08 -9.3515291e-08 -6.1810912e-08 -3.6949768e-09 -389.43433 0 7090 -389.43433 -389.43433 -1.3226525e-09 -7.7671241e-10 -1.824103e-09 -1.3671422e-09 -389.43433 0 Loop time of 0.297406 on 1 procs for 499 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331652 -389.434331682 -389.434331682 Force two-norm initial, final = 0.00266173 5.53035e-12 Force max component initial, final = 0.00222146 2.16579e-12 Final line search alpha, max atom move = 1 2.16579e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25551 | 0.25551 | 0.25551 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 3.30 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.15 Other | | 0.03156 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7090 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 7090 -389.43433 -389.43433 -0.35947156 0.35175624 -0.49022347 -0.93994745 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 7090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7090 -389.43433 -389.43433 -0.35947156 0.35175624 -0.49022347 -0.93994745 -389.43433 0 7100 -389.43433 -389.43433 -0.017013397 -0.029349766 -0.011331639 -0.010358786 -389.43433 0 7200 -389.43433 -389.43433 -0.0025453604 -0.0029706463 -0.0019693822 -0.0026960529 -389.43433 0 7259 -389.43433 -389.43433 0.0024693167 0.0056286095 0.0055758132 -0.0037964726 -389.43433 0 Loop time of 0.094564 on 1 procs for 169 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 = -389.434331103 -389.434331111 -389.434331111 Force two-norm initial, final = 0.00133272 1.06061e-05 Force max component initial, final = 0.00111602 6.68295e-06 Final line search alpha, max atom move = 1 6.68295e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081746 | 0.081746 | 0.081746 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030713 | 0.0030713 | 0.0030713 | 0.0 | 3.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.12 Other | | 0.009609 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7259 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 7259 -389.43433 -389.43433 -0.34438623 0.38067424 -0.47926721 -0.93456573 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 7259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7259 -389.43433 -389.43433 -0.34438623 0.38067424 -0.47926721 -0.93456573 -389.43433 0 7300 -389.43433 -389.43433 0.01654221 0.014664224 0.020978098 0.013984308 -389.43433 0 7400 -389.43433 -389.43433 0.002464209 9.8368153e-05 0.0044305 0.0028637588 -389.43433 0 7500 -389.43433 -389.43433 0.00018957547 0.00020632343 -0.00031882583 0.0006812288 -389.43433 0 7600 -389.43433 -389.43433 1.8589555e-05 4.1405386e-05 3.0441991e-05 -1.6078713e-05 -389.43433 0 7700 -389.43433 -389.43433 1.0821046e-07 1.353763e-07 7.9222397e-08 1.1003268e-07 -389.43433 0 7789 -389.43433 -389.43433 -2.8812769e-09 -3.5486608e-09 -1.2676707e-09 -3.8274993e-09 -389.43433 0 Loop time of 0.325542 on 1 procs for 530 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 = -389.434331279 -389.434331287 -389.434331287 Force two-norm initial, final = 0.00133279 1.04351e-11 Force max component initial, final = 0.00110963 4.54447e-12 Final line search alpha, max atom move = 1 4.54447e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27894 | 0.27894 | 0.27894 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 3.33 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.15 Other | | 0.03516 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7789 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 7789 -389.43433 -389.43433 0.17193958 -0.19021047 0.24175574 0.46427347 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 7789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7789 -389.43433 -389.43433 0.17193958 -0.19021047 0.24175574 0.46427347 -389.43433 0 7800 -389.43433 -389.43433 -0.051509169 -0.080098297 -0.057918609 -0.016510599 -389.43433 0 7883 -389.43433 -389.43433 0.00039724694 0.00012064691 0.0017170691 -0.00064597522 -389.43433 0 Loop time of 0.0531189 on 1 procs for 94 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 = -389.434331103 -389.434331105 -389.434331105 Force two-norm initial, final = 0.000664411 2.29332e-06 Force max component initial, final = 0.000551241 2.03871e-06 Final line search alpha, max atom move = 1 2.03871e-06 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045745 | 0.045745 | 0.045745 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 3.33 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.15 Other | | 0.005512 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7883 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 7883 -389.43433 -389.43433 0.17549269 -0.18425934 0.24481813 0.46591929 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 7883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7883 -389.43433 -389.43433 0.17549269 -0.18425934 0.24481813 0.46591929 -389.43433 0 7900 -389.43433 -389.43433 -0.14678319 -0.18020467 -0.1101684 -0.1499765 -389.43433 0 8000 -389.43433 -389.43433 -0.00015178523 -0.0026091387 -0.0018039803 0.0039577633 -389.43433 0 8100 -389.43433 -389.43433 -2.4133849e-05 -1.9372944e-05 -1.7550367e-05 -3.5478237e-05 -389.43433 0 8154 -389.43433 -389.43433 -2.962637e-08 -1.1870536e-07 -9.1857187e-08 1.2168343e-07 -389.43433 0 Loop time of 0.155538 on 1 procs for 271 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331109 -389.434331111 -389.434331111 Force two-norm initial, final = 0.000665299 3.53029e-10 Force max component initial, final = 0.000553195 1.44477e-10 Final line search alpha, max atom move = 1 1.44477e-10 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13389 | 0.13389 | 0.13389 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005105 | 0.005105 | 0.005105 | 0.0 | 3.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.13 Other | | 0.01629 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8154 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 8154 -389.43433 -389.43433 -0.087919622 0.091518637 -0.12171704 -0.23356046 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 8154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8154 -389.43433 -389.43433 -0.087919622 0.091518637 -0.12171704 -0.23356046 -389.43433 0 8200 -389.43433 -389.43433 0.0041621406 0.0053046407 0.0040063623 0.0031754188 -389.43433 0 8293 -389.43433 -389.43433 -0.00022377246 -0.00028257214 -7.3969174e-05 -0.00031477607 -389.43433 0 Loop time of 0.104577 on 1 procs for 139 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 = -389.434331084 -389.434331084 -389.434331084 Force two-norm initial, final = 0.000332658 5.10655e-07 Force max component initial, final = 0.000277311 3.7374e-07 Final line search alpha, max atom move = 1 3.7374e-07 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088661 | 0.088661 | 0.088661 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035098 | 0.0035098 | 0.0035098 | 0.0 | 3.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.14 Other | | 0.01224 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8293 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 8293 -389.43433 -389.43433 -0.087354614 0.092692821 -0.12145461 -0.23330205 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 8293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8293 -389.43433 -389.43433 -0.087354614 0.092692821 -0.12145461 -0.23330205 -389.43433 0 8300 -389.43433 -389.43433 0.044301534 0.03085389 0.0089825032 0.093068209 -389.43433 0 8400 -389.43433 -389.43433 -1.8311477e-06 -0.00030141248 0.00069540494 -0.0003994859 -389.43433 0 8500 -389.43433 -389.43433 3.2650149e-06 1.9764789e-06 6.4046156e-06 1.4139503e-06 -389.43433 0 8600 -389.43433 -389.43433 -7.078634e-09 -2.8848638e-08 -3.9104277e-08 4.6717014e-08 -389.43433 0 8700 -389.43433 -389.43433 1.8308971e-09 2.892276e-09 3.6572104e-09 -1.0567951e-09 -389.43433 0 8800 -389.43433 -389.43433 -6.7725047e-10 -8.8666261e-10 -7.5556915e-10 -3.8951966e-10 -389.43433 0 8831 -389.43433 -389.43433 1.2315226e-09 -3.6226685e-10 7.8649649e-10 3.2703382e-09 -389.43433 0 Loop time of 0.315709 on 1 procs for 538 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 = -389.434331104 -389.434331105 -389.434331105 Force two-norm initial, final = 0.000332712 4.34127e-12 Force max component initial, final = 0.000277004 3.88294e-12 Final line search alpha, max atom move = 1 3.88294e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27155 | 0.27155 | 0.27155 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010446 | 0.010446 | 0.010446 | 0.0 | 3.31 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.14 Other | | 0.03319 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8831 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 8831 -389.43433 -389.43433 0.043472442 -0.046655574 0.060648716 0.11642418 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 8831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8831 -389.43433 -389.43433 0.043472442 -0.046655574 0.060648716 0.11642418 -389.43433 0 8900 -389.43433 -389.43433 0.0018282897 0.0019338776 0.0020836608 0.0014673306 -389.43433 0 9000 -389.43433 -389.43433 5.7308468e-07 -1.8424308e-05 1.1784675e-05 8.3588877e-06 -389.43433 0 9100 -389.43433 -389.43433 -1.6100033e-08 -7.4221793e-09 -1.8693774e-08 -2.2184145e-08 -389.43433 0 9159 -389.43433 -389.43433 -5.3364021e-10 -1.5544069e-09 -2.9483242e-09 2.9018105e-09 -389.43433 0 Loop time of 0.20432 on 1 procs for 328 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 = -389.434331089 -389.434331089 -389.434331089 Force two-norm initial, final = 0.000166211 1.27668e-11 Force max component initial, final = 0.000138233 3.5006e-12 Final line search alpha, max atom move = 1 3.5006e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17647 | 0.17647 | 0.17647 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064843 | 0.0064843 | 0.0064843 | 0.0 | 3.17 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.13 Other | | 0.02105 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9159 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 9159 -389.43433 -389.43433 0.043669655 -0.046291289 0.060732792 0.11656746 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 9159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -389.43433 -389.43433 0.043669655 -0.046291289 0.060732792 0.11656746 -389.43433 0 9200 -389.43433 -389.43433 -3.4324155e-05 0.00044504689 0.00016307698 -0.00071109634 -389.43433 0 9300 -389.43433 -389.43433 1.136234e-05 1.2779167e-05 1.1909814e-05 9.3980399e-06 -389.43433 0 9385 -389.43433 -389.43433 -3.5225279e-09 4.8641217e-07 -8.6287521e-07 3.6589546e-07 -389.43433 0 Loop time of 0.138948 on 1 procs for 226 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 = -389.434331084 -389.434331084 -389.434331084 Force two-norm initial, final = 0.000166256 1.31634e-09 Force max component initial, final = 0.000138403 1.02451e-09 Final line search alpha, max atom move = 1 1.02451e-09 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11925 | 0.11925 | 0.11925 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045333 | 0.0045333 | 0.0045333 | 0.0 | 3.26 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.03 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.14 Other | | 0.01493 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9385 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 9385 -389.43433 -389.43433 0.043866849 -0.045926607 0.060816007 0.11671115 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 9385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9385 -389.43433 -389.43433 0.043866849 -0.045926607 0.060816007 0.11671115 -389.43433 0 9400 -389.43433 -389.43433 0.023864609 0.021336268 0.02561297 0.024644591 -389.43433 0 9500 -389.43433 -389.43433 -6.1406264e-06 -0.00014549942 0.00010480291 2.2274635e-05 -389.43433 0 9600 -389.43433 -389.43433 -2.7045377e-06 -2.9461091e-06 -2.6531965e-06 -2.5143074e-06 -389.43433 0 9700 -389.43433 -389.43433 -1.9738696e-08 -1.5650799e-08 -3.198863e-08 -1.1576657e-08 -389.43433 0 9777 -389.43433 -389.43433 -4.4799862e-09 5.4963978e-09 -5.6725e-09 -1.3263856e-08 -389.43433 0 Loop time of 0.22262 on 1 procs for 392 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 = -389.434331092 -389.434331092 -389.434331092 Force two-norm initial, final = 0.000166302 1.96359e-11 Force max component initial, final = 0.000138573 1.57484e-11 Final line search alpha, max atom move = 1 1.57484e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19189 | 0.19189 | 0.19189 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072589 | 0.0072589 | 0.0072589 | 0.0 | 3.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.15 Other | | 0.02307 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9777 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 9777 -389.43433 -389.43433 -0.021956669 0.022921613 -0.030418842 -0.058372779 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 9777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9777 -389.43433 -389.43433 -0.021956669 0.022921613 -0.030418842 -0.058372779 -389.43433 0 9800 -389.43433 -389.43433 3.6115918e-05 0.00017824504 0.00014569772 -0.00021559502 -389.43433 0 9900 -389.43433 -389.43433 0.00011330739 0.00012301702 5.4085411e-05 0.00016281974 -389.43433 0 9935 -389.43433 -389.43433 -2.1705086e-06 -2.0660011e-06 -2.182311e-06 -2.2632136e-06 -389.43433 0 Loop time of 0.0929811 on 1 procs for 158 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 = -389.434331087 -389.434331087 -389.434331087 Force two-norm initial, final = 8.31577e-05 5.41418e-09 Force max component initial, final = 6.93071e-05 2.68716e-09 Final line search alpha, max atom move = 1 2.68716e-09 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079842 | 0.079842 | 0.079842 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030735 | 0.0030735 | 0.0030735 | 0.0 | 3.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.14 Other | | 0.0099 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9935 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 9935 -389.43433 -389.43433 -0.02190954 0.023010574 -0.0304 -0.058339193 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -389.43433 -389.43433 -0.02190954 0.023010574 -0.0304 -0.058339193 -389.43433 0 10000 -389.43433 -389.43433 0.00055402982 0.00060985704 0.00057161762 0.0004806148 -389.43433 0 10083 -389.43433 -389.43433 -1.9300391e-06 -1.8554458e-06 1.7758639e-05 -2.169331e-05 -389.43433 0 Loop time of 0.089463 on 1 procs for 148 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331084 -389.434331084 -389.434331084 Force two-norm initial, final = 8.31485e-05 3.38669e-08 Force max component initial, final = 6.92673e-05 2.57569e-08 Final line search alpha, max atom move = 1 2.57569e-08 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076783 | 0.076783 | 0.076783 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 3.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.16 Other | | 0.009581 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, 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 -388.29546 -388.29546 2977.6156 13.311614 13.311614 8906.2235 -388.29546 0 100 -389.17817 -389.17817 -37.911046 -79.099356 -79.099357 44.465574 -389.17817 0 200 -389.2629 -389.2629 -390.91989 -312.83342 -312.73164 -547.1946 -389.2629 0 300 -389.27052 -389.27052 25.393419 -17.325317 94.067862 -0.56228761 -389.27052 0 400 -389.2718 -389.2718 -3.1070371 -15.292285 5.8129173 0.15825601 -389.2718 0 500 -389.27181 -389.27181 2.4512816 1.4482702 0.75014558 5.1554288 -389.27181 0 600 -389.27181 -389.27181 0.42082595 0.0095015446 0.85479474 0.39818155 -389.27181 0 700 -389.27181 -389.27181 0.39816288 0.86755783 -0.21932562 0.54625644 -389.27181 0 800 -389.27181 -389.27181 -0.01582374 -0.11730208 -0.1009563 0.17078717 -389.27181 0 900 -389.27181 -389.27181 -0.057467505 -0.035108764 -0.069849175 -0.067444578 -389.27181 0 1000 -389.27181 -389.27181 -0.0018472393 0.004196315 -0.00026771699 -0.0094703159 -389.27181 0 1100 -389.27181 -389.27181 0.00046950025 0.00054075215 0.00039929204 0.00046845657 -389.27181 0 1200 -389.27181 -389.27181 -8.57894e-08 2.748361e-07 -6.1695755e-07 8.4753251e-08 -389.27181 0 1258 -389.27181 -389.27181 2.8873939e-09 4.5896739e-09 5.2111721e-09 -1.1386644e-09 -389.27181 0 Loop time of 0.869704 on 1 procs for 1258 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 = -388.295456855 -389.27180949 -389.27180949 Force two-norm initial, final = 11.5079 1.43196e-11 Force max component initial, final = 10.5674 6.22308e-12 Final line search alpha, max atom move = 1 6.22308e-12 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62034 | 0.62034 | 0.62034 | 0.0 | 71.33 Neigh | 0.13091 | 0.13091 | 0.13091 | 0.0 | 15.05 Comm | 0.035801 | 0.035801 | 0.035801 | 0.0 | 4.12 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08243 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 384 Dangerous builds = 278 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 -389.01123 -389.01123 -1763.2791 -1470.5608 -1447.2158 -2372.0607 -389.01123 0 1300 -389.57075 -389.57075 470.49259 326.99552 748.69038 335.79186 -389.57075 0 1400 -389.635 -389.635 -16.617812 1.8233376 -50.230408 -1.4463648 -389.635 0 1500 -389.65722 -389.65722 -52.285683 -326.79445 181.88267 -11.945272 -389.65722 0 1600 -389.65795 -389.65795 11.867185 21.339402 2.6228436 11.639311 -389.65795 0 1700 -389.658 -389.658 -0.46785317 -0.67079327 0.69876463 -1.4315309 -389.658 0 1800 -389.65801 -389.65801 -0.028010931 0.28047225 -0.080901363 -0.28360368 -389.65801 0 1900 -389.65801 -389.65801 1.513231 2.0493038 1.2221839 1.2682053 -389.65801 0 2000 -389.65801 -389.65801 -0.10359399 0.51129771 -0.21119743 -0.61088225 -389.65801 0 2100 -389.65801 -389.65801 -0.027507969 -0.11875403 -0.010508861 0.046738986 -389.65801 0 2200 -389.65801 -389.65801 -0.064575978 -0.055243865 -0.039399208 -0.099084859 -389.65801 0 2300 -389.65801 -389.65801 -0.022459452 -0.035259768 -0.021622984 -0.010495605 -389.65801 0 2391 -389.65801 -389.65801 -0.026902403 -0.023398698 -0.054247825 -0.0030606846 -389.65801 0 Loop time of 0.715987 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011225391 -389.658011824 -389.658011824 Force two-norm initial, final = 3.87501 7.22751e-05 Force max component initial, final = 2.83129 6.43882e-05 Final line search alpha, max atom move = 1 6.43882e-05 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53681 | 0.53681 | 0.53681 | 0.0 | 74.98 Neigh | 0.075149 | 0.075149 | 0.075149 | 0.0 | 10.50 Comm | 0.028783 | 0.028783 | 0.028783 | 0.0 | 4.02 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07507 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 245 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -389.44664 -389.44664 162.57216 -281.74426 -282.47806 1051.9388 -389.44664 0 2400 -389.4526 -389.4526 -51.998481 -60.302383 -60.336741 -35.35632 -389.4526 0 2500 -389.47327 -389.47327 -113.0664 -60.266211 -168.97748 -109.95552 -389.47327 0 2600 -389.47422 -389.47422 -5.5532925 -11.334803 8.2384622 -13.563537 -389.47422 0 2700 -389.47437 -389.47437 0.10843135 10.409385 -10.041531 -0.042559688 -389.47437 0 2800 -389.47439 -389.47439 0.68021727 0.64164007 0.4174935 0.98151824 -389.47439 0 2900 -389.47439 -389.47439 0.70957482 0.80715026 0.44418768 0.87738652 -389.47439 0 3000 -389.47439 -389.47439 0.71881023 0.45821088 0.81808766 0.88013216 -389.47439 0 3100 -389.47439 -389.47439 -0.070586808 0.019543556 -0.094471132 -0.13683285 -389.47439 0 3200 -389.47439 -389.47439 -0.0036136268 -0.099461489 0.040938714 0.047681894 -389.47439 0 3300 -389.47439 -389.47439 0.011141238 0.011295915 0.0014375557 0.020690245 -389.47439 0 3400 -389.47439 -389.47439 -0.00010512589 0.009834904 -0.0040729079 -0.0060773738 -389.47439 0 3500 -389.47439 -389.47439 0.00032535161 -0.00073260629 -0.00043523703 0.0021438982 -389.47439 0 3600 -389.47439 -389.47439 1.6524767e-06 4.605552e-05 -2.9212282e-05 -1.1885808e-05 -389.47439 0 3605 -389.47439 -389.47439 3.5157898e-06 3.9393875e-06 -1.4255229e-05 2.0863211e-05 -389.47439 0 Loop time of 0.992665 on 1 procs for 1214 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 = -389.446639333 -389.474391038 -389.474391038 Force two-norm initial, final = 1.34308 5.20588e-08 Force max component initial, final = 1.24871 2.47184e-08 Final line search alpha, max atom move = 1 2.47184e-08 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75918 | 0.75918 | 0.75918 | 0.0 | 76.48 Neigh | 0.073852 | 0.073852 | 0.073852 | 0.0 | 7.44 Comm | 0.057684 | 0.057684 | 0.057684 | 0.0 | 5.81 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.11 Other | | 0.1006 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 219 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3605 -389.3553 -389.3553 -453.38752 -450.42084 -209.84269 -699.89902 -389.3553 0 3700 -389.36396 -389.36396 21.587895 0.27563226 48.808063 15.679989 -389.36396 0 3800 -389.36401 -389.36401 -0.43173437 0.61775233 0.20108632 -2.1140417 -389.36401 0 3900 -389.36402 -389.36402 -0.17294705 -0.26731271 -0.48541043 0.23388198 -389.36402 0 4000 -389.36402 -389.36402 0.36884335 0.72783148 -0.021357086 0.40005565 -389.36402 0 4100 -389.36402 -389.36402 0.02884305 0.059722404 0.0482772 -0.021470455 -389.36402 0 4200 -389.36402 -389.36402 0.079235752 0.10328701 0.089517551 0.044902694 -389.36402 0 4300 -389.36402 -389.36402 0.026950638 0.10252317 -0.04991617 0.028244917 -389.36402 0 4393 -389.36402 -389.36402 -0.0012960517 0.00043962493 -0.025825194 0.021497414 -389.36402 0 Loop time of 0.510009 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355301649 -389.36401782 -389.36401782 Force two-norm initial, final = 1.05179 4.6264e-05 Force max component initial, final = 0.832274 3.0683e-05 Final line search alpha, max atom move = 1 3.0683e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41008 | 0.41008 | 0.41008 | 0.0 | 80.41 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 5.74 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.55 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.13 Other | | 0.0518 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4393 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 4393 -389.36387 -389.36387 -7.2254653 -13.252668 -0.80603163 -7.6176958 -389.36387 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 4393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4393 -389.36387 -389.36387 -7.2254653 -13.252668 -0.80603163 -7.6176958 -389.36387 0 4400 -389.36387 -389.36387 0.07372551 -0.056645289 0.16626218 0.11155964 -389.36387 0 4460 -389.36387 -389.36387 -0.018486078 -0.01384615 -0.028740523 -0.012871561 -389.36387 0 Loop time of 0.041431 on 1 procs for 67 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 = -389.363869298 -389.363869931 -389.363869931 Force two-norm initial, final = 0.0182753 8.46589e-05 Force max component initial, final = 0.0157495 3.41546e-05 Final line search alpha, max atom move = 1 3.41546e-05 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035497 | 0.035497 | 0.035497 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 3.31 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.22 Other | | 0.004461 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4460 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 4460 -389.36377 -389.36377 -17.812281 -37.568555 -2.6263753 -13.241913 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 4460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4460 -389.36377 -389.36377 -17.812281 -37.568555 -2.6263753 -13.241913 -389.36377 0 4500 -389.36377 -389.36377 0.75693584 -1.2658192 3.194177 0.34244969 -389.36377 0 4600 -389.36377 -389.36377 0.0040401523 0.012295475 -0.0065806089 0.006405591 -389.36377 0 4673 -389.36377 -389.36377 -0.0044163051 -0.00038787355 0.0080731104 -0.020934152 -389.36377 0 Loop time of 0.142578 on 1 procs for 213 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 = -389.363771409 -389.363774086 -389.363774086 Force two-norm initial, final = 0.0475734 2.68614e-05 Force max component initial, final = 0.044646 2.48773e-05 Final line search alpha, max atom move = 1 2.48773e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12061 | 0.12061 | 0.12061 | 0.0 | 84.60 Neigh | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.86 Comm | 0.0048008 | 0.0048008 | 0.0048008 | 0.0 | 3.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.15 Other | | 0.01568 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4673 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 4673 -389.36379 -389.36379 -15.188473 -32.130311 -1.7505956 -11.684514 -389.36379 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 4673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4673 -389.36379 -389.36379 -15.188473 -32.130311 -1.7505956 -11.684514 -389.36379 0 4700 -389.36379 -389.36379 1.2449064 2.4673163 -0.19592236 1.4633253 -389.36379 0 4800 -389.36379 -389.36379 -0.0076548398 0.0065912896 -0.031554882 0.0019990728 -389.36379 0 4884 -389.36379 -389.36379 -0.00073371667 -0.00020816801 -0.0012361628 -0.00075681919 -389.36379 0 Loop time of 0.130356 on 1 procs for 211 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 = -389.363786433 -389.363788512 -389.363788512 Force two-norm initial, final = 0.0408014 2.59424e-06 Force max component initial, final = 0.0381823 1.46894e-06 Final line search alpha, max atom move = 1 1.46894e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11058 | 0.11058 | 0.11058 | 0.0 | 84.83 Neigh | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.96 Comm | 0.004426 | 0.004426 | 0.004426 | 0.0 | 3.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.14 Other | | 0.01388 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4884 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 4884 -389.36377 -389.36377 7.3575967 15.587376 0.79367461 5.69174 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 4884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4884 -389.36377 -389.36377 7.3575967 15.587376 0.79367461 5.69174 -389.36377 0 4900 -389.36377 -389.36377 0.01973529 -0.023296493 0.050336969 0.032165395 -389.36377 0 5000 -389.36377 -389.36377 0.048863405 -0.037519119 0.095844405 0.08826493 -389.36377 0 5100 -389.36377 -389.36377 -0.017945537 -0.010194551 -0.022735423 -0.020906637 -389.36377 0 5200 -389.36377 -389.36377 0.0020793535 0.019860004 -0.014458417 0.00083647361 -389.36377 0 5239 -389.36377 -389.36377 0.072199823 0.069207835 0.071399658 0.075991975 -389.36377 0 Loop time of 0.210483 on 1 procs for 355 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 = -389.363769228 -389.363769724 -389.363769724 Force two-norm initial, final = 0.0198007 0.000148975 Force max component initial, final = 0.018523 9.03044e-05 Final line search alpha, max atom move = 1 9.03044e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18077 | 0.18077 | 0.18077 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070045 | 0.0070045 | 0.0070045 | 0.0 | 3.33 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.13 Other | | 0.02236 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5239 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 5239 -389.36377 -389.36377 7.8627605 16.522372 1.027925 6.0379844 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 5239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5239 -389.36377 -389.36377 7.8627605 16.522372 1.027925 6.0379844 -389.36377 0 5300 -389.36377 -389.36377 -0.026348959 -0.026038711 0.040497329 -0.093505496 -389.36377 0 5400 -389.36377 -389.36377 0.0023319948 0.006803198 -0.0063073099 0.0065000963 -389.36377 0 5500 -389.36377 -389.36377 -1.2131645e-05 4.7580206e-05 -5.9028676e-05 -2.4946464e-05 -389.36377 0 5560 -389.36377 -389.36377 -1.4862685e-05 9.3780445e-05 -9.655064e-05 -4.1817859e-05 -389.36377 0 Loop time of 0.192639 on 1 procs for 321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363773546 -389.363774087 -389.363774087 Force two-norm initial, final = 0.0210005 1.68213e-07 Force max component initial, final = 0.0196343 1.14738e-07 Final line search alpha, max atom move = 1 1.14738e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16552 | 0.16552 | 0.16552 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063229 | 0.0063229 | 0.0063229 | 0.0 | 3.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.12 Other | | 0.02051 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5560 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 5560 -389.36377 -389.36377 -3.9540695 -8.3464143 -0.49964201 -3.0161524 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 5560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5560 -389.36377 -389.36377 -3.9540695 -8.3464143 -0.49964201 -3.0161524 -389.36377 0 5600 -389.36377 -389.36377 -0.010584356 -0.0087718735 -0.028629278 0.0056480838 -389.36377 0 5700 -389.36377 -389.36377 0.0061821396 -0.0085746884 0.0030838067 0.0240373 -389.36377 0 5800 -389.36377 -389.36377 0.038072911 0.041691107 0.033064743 0.039462884 -389.36377 0 5900 -389.36377 -389.36377 0.0034064582 -0.0076845945 0.0074390005 0.010464968 -389.36377 0 6000 -389.36377 -389.36377 6.0656708e-06 -0.00041343676 0.00024498723 0.00018664655 -389.36377 0 6100 -389.36377 -389.36377 8.2843355e-09 3.0294669e-06 -3.1959743e-06 1.9136039e-07 -389.36377 0 6135 -389.36377 -389.36377 5.8319826e-07 9.6470781e-07 1.972492e-07 5.8763778e-07 -389.36377 0 Loop time of 0.371546 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768832 -389.363768971 -389.363768971 Force two-norm initial, final = 0.0105937 1.36505e-09 Force max component initial, final = 0.00991852 1.14642e-09 Final line search alpha, max atom move = 1 1.14642e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3018 | 0.3018 | 0.3018 | 0.0 | 81.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.13 Other | | 0.05762 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6135 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 6135 -389.36377 -389.36377 -3.8456091 -8.1293905 -0.45894526 -2.9484915 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 6135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6135 -389.36377 -389.36377 -3.8456091 -8.1293905 -0.45894526 -2.9484915 -389.36377 0 6200 -389.36377 -389.36377 -0.013790596 -0.06270155 -0.012513939 0.0338437 -389.36377 0 6300 -389.36377 -389.36377 -0.0097186973 0.0015974188 0.005712239 -0.03646575 -389.36377 0 6400 -389.36377 -389.36377 -0.049236534 -0.05631446 -0.029330846 -0.062064296 -389.36377 0 6500 -389.36377 -389.36377 0.012796921 0.024570557 0.0013432172 0.01247699 -389.36377 0 6600 -389.36377 -389.36377 0.0055891756 0.0061956887 0.0037530608 0.0068187771 -389.36377 0 6700 -389.36377 -389.36377 0.0058262216 -0.00034700035 0.011724829 0.0061008365 -389.36377 0 6704 -389.36377 -389.36377 0.0056790086 0.010573008 0.0021827958 0.0042812217 -389.36377 0 Loop time of 0.340827 on 1 procs for 569 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 = -389.363769591 -389.363769723 -389.363769723 Force two-norm initial, final = 0.010321 1.82561e-05 Force max component initial, final = 0.00966057 1.25645e-05 Final line search alpha, max atom move = 1 1.25645e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29259 | 0.29259 | 0.29259 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 3.27 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.13 Other | | 0.03653 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6704 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 6704 -389.36377 -389.36377 1.9138226 4.0453448 0.22634993 1.469773 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 6704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6704 -389.36377 -389.36377 1.9138226 4.0453448 0.22634993 1.469773 -389.36377 0 6800 -389.36377 -389.36377 0.063563846 0.10736713 -0.013666182 0.096990593 -389.36377 0 6900 -389.36377 -389.36377 0.018852548 0.021446156 0.0064320324 0.028679455 -389.36377 0 7000 -389.36377 -389.36377 0.0025588656 -0.0052324933 0.0048478683 0.0080612218 -389.36377 0 7100 -389.36377 -389.36377 -0.00013968142 0.0011271102 -0.00030773146 -0.001238423 -389.36377 0 7200 -389.36377 -389.36377 -8.5835464e-07 -2.0619412e-06 -7.8802665e-06 7.3671438e-06 -389.36377 0 7300 -389.36377 -389.36377 -2.8889354e-10 -1.1169674e-08 -1.4769804e-09 1.1779973e-08 -389.36377 0 7400 -389.36377 -389.36377 1.7834822e-09 3.4004807e-09 7.6547273e-10 1.1844933e-09 -389.36377 0 7459 -389.36377 -389.36377 1.0163789e-09 2.0201274e-09 -1.9180787e-09 2.9470881e-09 -389.36377 0 Loop time of 0.453153 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768586 -389.363768619 -389.363768619 Force two-norm initial, final = 0.0051366 4.99035e-12 Force max component initial, final = 0.00480726 3.50216e-12 Final line search alpha, max atom move = 1 3.50216e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38906 | 0.38906 | 0.38906 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.14 Other | | 0.04838 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7459 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 7459 -389.36377 -389.36377 1.9352261 4.0889844 0.2343043 1.4823896 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 7459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7459 -389.36377 -389.36377 1.9352261 4.0889844 0.2343043 1.4823896 -389.36377 0 7500 -389.36377 -389.36377 -0.11353311 -0.1108989 -0.0453099 -0.18439052 -389.36377 0 7520 -389.36377 -389.36377 -0.033843458 -0.022729012 -0.048962894 -0.029838468 -389.36377 0 Loop time of 0.035944 on 1 procs for 61 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768938 -389.36376897 -389.36376897 Force two-norm initial, final = 0.00519127 8.81315e-05 Force max component initial, final = 0.00485913 5.81852e-05 Final line search alpha, max atom move = 1 5.81852e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030952 | 0.030952 | 0.030952 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 3.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.14 Other | | 0.003752 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7520 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 7520 -389.36377 -389.36377 -1.0051144 -2.0746874 -0.16743819 -0.77321777 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 7520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7520 -389.36377 -389.36377 -1.0051144 -2.0746874 -0.16743819 -0.77321777 -389.36377 0 7600 -389.36377 -389.36377 -0.00021549523 -0.0028159393 0.00090482606 0.0012646276 -389.36377 0 7700 -389.36377 -389.36377 0.00047742488 0.00038785175 0.00055282498 0.0004915979 -389.36377 0 7800 -389.36377 -389.36377 -5.5987246e-07 2.5898935e-06 -1.483115e-06 -2.7863959e-06 -389.36377 0 7900 -389.36377 -389.36377 -6.3752905e-08 -6.5471562e-08 -6.8485967e-08 -5.7301184e-08 -389.36377 0 8000 -389.36377 -389.36377 -9.04309e-09 -7.1828805e-09 -1.308888e-08 -6.8575095e-09 -389.36377 0 8012 -389.36377 -389.36377 -1.3206965e-08 -2.14472e-08 -7.4300747e-09 -1.0743621e-08 -389.36377 0 Loop time of 0.321946 on 1 procs for 492 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 = -389.363768604 -389.363768612 -389.363768612 Force two-norm initial, final = 0.00264657 3.13891e-11 Force max component initial, final = 0.00246546 2.54868e-11 Final line search alpha, max atom move = 1 2.54868e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27496 | 0.27496 | 0.27496 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010707 | 0.010707 | 0.010707 | 0.0 | 3.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.15 Other | | 0.03572 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8012 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 8012 -389.36377 -389.36377 -0.96450916 -2.0384197 -0.11594679 -0.73916099 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 8012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8012 -389.36377 -389.36377 -0.96450916 -2.0384197 -0.11594679 -0.73916099 -389.36377 0 8100 -389.36377 -389.36377 0.0061141546 0.0085070864 0.0072490093 0.0025863679 -389.36377 0 8184 -389.36377 -389.36377 -7.9275278e-06 -3.9604484e-05 9.2910656e-06 6.5308346e-06 -389.36377 0 Loop time of 0.106517 on 1 procs for 172 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 = -389.363768611 -389.363768619 -389.363768619 Force two-norm initial, final = 0.00258794 2.23641e-07 Force max component initial, final = 0.00242235 4.7064e-08 Final line search alpha, max atom move = 1 4.7064e-08 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091266 | 0.091266 | 0.091266 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035045 | 0.0035045 | 0.0035045 | 0.0 | 3.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.15 Other | | 0.01157 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8184 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 8184 -389.36377 -389.36377 0.48133008 1.0172992 0.057651276 0.36903981 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 8184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8184 -389.36377 -389.36377 0.48133008 1.0172992 0.057651276 0.36903981 -389.36377 0 8200 -389.36377 -389.36377 0.12524716 0.12464651 0.17868567 0.072409302 -389.36377 0 8300 -389.36377 -389.36377 0.00075458891 0.00085787216 0.0026219241 -0.0012160296 -389.36377 0 8398 -389.36377 -389.36377 5.2223947e-05 -0.00013199019 0.00037850389 -8.9841861e-05 -389.36377 0 Loop time of 0.136434 on 1 procs for 214 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768568 -389.36376857 -389.36376857 Force two-norm initial, final = 0.00129159 4.91552e-07 Force max component initial, final = 0.0012089 4.49795e-07 Final line search alpha, max atom move = 1 4.49795e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11649 | 0.11649 | 0.11649 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045292 | 0.0045292 | 0.0045292 | 0.0 | 3.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.14 Other | | 0.01519 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8398 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 8398 -389.36377 -389.36377 0.48308274 1.0205957 0.058653303 0.36999919 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 8398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8398 -389.36377 -389.36377 0.48308274 1.0205957 0.058653303 0.36999919 -389.36377 0 8400 -389.36377 -389.36377 -0.0041632165 -0.019049049 0.0038005473 0.0027588522 -389.36377 0 8500 -389.36377 -389.36377 0.0001173296 0.0004796276 0.00016972156 -0.00029736036 -389.36377 0 8600 -389.36377 -389.36377 9.480899e-05 -0.00038723551 0.00017421604 0.00049744643 -389.36377 0 8700 -389.36377 -389.36377 4.5191165e-07 1.6947396e-06 -2.204889e-07 -1.1851568e-07 -389.36377 0 8724 -389.36377 -389.36377 2.192685e-06 7.1361499e-07 2.0179091e-06 3.846531e-06 -389.36377 0 Loop time of 0.201697 on 1 procs for 326 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 = -389.36376861 -389.363768612 -389.363768612 Force two-norm initial, final = 0.00129573 5.39967e-09 Force max component initial, final = 0.00121282 4.57102e-09 Final line search alpha, max atom move = 1 4.57102e-09 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17277 | 0.17277 | 0.17277 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066617 | 0.0066617 | 0.0066617 | 0.0 | 3.30 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.03 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.14 Other | | 0.02193 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8724 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 8724 -389.36377 -389.36377 -0.24174227 -0.51083103 -0.029218256 -0.18517753 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 8724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8724 -389.36377 -389.36377 -0.24174227 -0.51083103 -0.029218256 -0.18517753 -389.36377 0 8800 -389.36377 -389.36377 -0.0051837936 -0.0061836791 -0.017518237 0.0081505351 -389.36377 0 8817 -389.36377 -389.36377 0.002661224 0.011709531 -0.0023370376 -0.0013888218 -389.36377 0 Loop time of 0.0585611 on 1 procs for 93 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 = -389.363768579 -389.36376858 -389.36376858 Force two-norm initial, final = 0.000648528 1.51542e-05 Force max component initial, final = 0.000607045 1.3915e-05 Final line search alpha, max atom move = 1 1.3915e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050302 | 0.050302 | 0.050302 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 3.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.14 Other | | 0.006271 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8817 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 8817 -389.36377 -389.36377 -0.23866017 -0.49827506 -0.031399171 -0.18630628 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 8817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8817 -389.36377 -389.36377 -0.23866017 -0.49827506 -0.031399171 -0.18630628 -389.36377 0 8887 -389.36377 -389.36377 -0.025369876 -0.012818002 -0.029657442 -0.033634185 -389.36377 0 Loop time of 0.0507319 on 1 procs for 70 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768569 -389.36376857 -389.36376857 Force two-norm initial, final = 0.000635241 5.60707e-05 Force max component initial, final = 0.000592124 3.99691e-05 Final line search alpha, max atom move = 1 3.99691e-05 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043 | 0.043 | 0.043 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.16 Other | | 0.005929 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8887 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 8887 -389.36377 -389.36377 -0.26626853 -0.521956 -0.058561585 -0.21828801 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 8887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8887 -389.36377 -389.36377 -0.26626853 -0.521956 -0.058561585 -0.21828801 -389.36377 0 8900 -389.36377 -389.36377 0.002540906 0.0024997 0.0042456272 0.00087739082 -389.36377 0 9000 -389.36377 -389.36377 0.00031325136 -0.0012665958 0.00098088517 0.0012254647 -389.36377 0 9100 -389.36377 -389.36377 1.297314e-05 2.2136536e-05 2.455802e-05 -7.7751372e-06 -389.36377 0 9200 -389.36377 -389.36377 6.5681644e-06 9.4964458e-06 -4.0164424e-06 1.422449e-05 -389.36377 0 9262 -389.36377 -389.36377 2.0687588e-07 2.0868189e-07 2.2067354e-07 1.9127221e-07 -389.36377 0 Loop time of 0.246823 on 1 procs for 375 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 = -389.363768583 -389.363768583 -389.363768583 Force two-norm initial, final = 0.000677739 5.10399e-10 Force max component initial, final = 0.000620265 2.62237e-10 Final line search alpha, max atom move = 1 2.62237e-10 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20999 | 0.20999 | 0.20999 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082204 | 0.0082204 | 0.0082204 | 0.0 | 3.33 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.14 Other | | 0.0282 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9262 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 9262 -389.36377 -389.36377 0.12039204 0.25445187 0.014431501 0.092292759 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 9262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9262 -389.36377 -389.36377 0.12039204 0.25445187 0.014431501 0.092292759 -389.36377 0 9300 -389.36377 -389.36377 0.005656517 0.0052529003 0.0066290958 0.0050875551 -389.36377 0 9367 -389.36377 -389.36377 -0.00011001737 -3.0511987e-05 -0.00024725634 -5.2283802e-05 -389.36377 0 Loop time of 0.0716078 on 1 procs for 105 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 = -389.363768574 -389.363768574 -389.363768574 Force two-norm initial, final = 0.000323055 3.03539e-07 Force max component initial, final = 0.000302377 2.93827e-07 Final line search alpha, max atom move = 1 2.93827e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060966 | 0.060966 | 0.060966 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 3.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.15 Other | | 0.008159 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9367 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 9367 -389.36377 -389.36377 0.12038758 0.25463293 0.01422355 0.092306252 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 9367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9367 -389.36377 -389.36377 0.12038758 0.25463293 0.01422355 0.092306252 -389.36377 0 9381 -389.36377 -389.36377 0.0039109815 0.0032042032 0.0041131019 0.0044156392 -389.36377 0 Loop time of 0.00794601 on 1 procs for 14 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 = -389.36376857 -389.36376857 -389.36376857 Force two-norm initial, final = 0.000323251 9.60654e-06 Force max component initial, final = 0.000302592 5.24732e-06 Final line search alpha, max atom move = 1 5.24732e-06 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068665 | 0.0068665 | 0.0068665 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.14 Other | | 0.0008092 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9381 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 9381 -389.36377 -389.36377 0.12451396 0.25807859 0.018623312 0.096839971 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 9381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9381 -389.36377 -389.36377 0.12451396 0.25807859 0.018623312 0.096839971 -389.36377 0 9400 -389.36377 -389.36377 0.0024297789 -0.012066082 0.024292444 -0.0049370249 -389.36377 0 9500 -389.36377 -389.36377 -8.2010427e-05 0.00126521 -0.0028730058 0.0013617645 -389.36377 0 9531 -389.36377 -389.36377 0.00018594681 0.00097613202 -0.00025847799 -0.00015981361 -389.36377 0 Loop time of 0.101803 on 1 procs for 150 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768572 -389.363768572 -389.363768572 Force two-norm initial, final = 0.000329353 1.34054e-06 Force max component initial, final = 0.000306687 1.15998e-06 Final line search alpha, max atom move = 1 1.15998e-06 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086637 | 0.086637 | 0.086637 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034418 | 0.0034418 | 0.0034418 | 0.0 | 3.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.16 Other | | 0.01152 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 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 ***********************************************************